From 25a5cb7817e3edfe5ecd1f98ac381a3d3a0fcb91 Mon Sep 17 00:00:00 2001 From: Andreas Singraber Date: Tue, 22 Dec 2020 17:44:41 +0100 Subject: [PATCH 01/27] Save NN setup in separate map to structs (WIP) --- src/libnnp/Mode.cpp | 64 +++++++++++++++++++++++++---------------- src/libnnp/Mode.h | 28 ++++++++++++++---- src/libnnp/Settings.cpp | 2 +- src/libnnp/utility.cpp | 7 +++++ src/libnnp/utility.h | 7 +++++ 5 files changed, 77 insertions(+), 31 deletions(-) diff --git a/src/libnnp/Mode.cpp b/src/libnnp/Mode.cpp index 15ce6ae76..3ce67e176 100644 --- a/src/libnnp/Mode.cpp +++ b/src/libnnp/Mode.cpp @@ -34,16 +34,15 @@ using namespace std; using namespace nnp; -Mode::Mode() : nnpType (NNPType::SHORT_ONLY), - normalize (false ), - checkExtrapolationWarnings(false ), - useChargeNN (false ), - numElements (0 ), - maxCutoffRadius (0.0 ), - cutoffAlpha (0.0 ), - meanEnergy (0.0 ), - convEnergy (1.0 ), - convLength (1.0 ) +Mode::Mode() : nnpType (NNPType::HDNNP_2G), + normalize (false ), + checkExtrapolationWarnings(false ), + numElements (0 ), + maxCutoffRadius (0.0 ), + cutoffAlpha (0.0 ), + meanEnergy (0.0 ), + convEnergy (1.0 ), + convLength (1.0 ) { } @@ -90,15 +89,21 @@ void Mode::loadSettingsFile(string const& fileName) nnpType = (NNPType)atoi(settings["nnp_type"].c_str()); } - if (nnpType == NNPType::SHORT_ONLY) + if (nnpType == NNPType::HDNNP_2G) { - log << "This settings file defines a short-range only NNP.\n"; + log << "This settings file defines a short-range NNP (2G-HDNNP).\n"; } - else if (nnpType == NNPType::SHORT_CHARGE_NN) + else if (nnpType == NNPType::HDNNP_4G) + { + log << "This settings file defines a NNP with electrostatics and\n" + "non-local charge transfer (4G-HDNNP).\n"; + } + else if (nnpType == NNPType::HDNNP_4G_NO_ELEC) { - log << "This settings file defines a short-range NNP with additional " - "charge NN (method by M. Bircher).\n"; - useChargeNN = true; + log << "This settings file defines a short-range NNP similar to\n" + "4G-HDNNP with additional charge NN but with neither\n" + "electrostatics nor global charge equilibration\n" + "(method by M. Bircher).\n"; } else { @@ -994,8 +999,9 @@ void Mode::setupNeuralNetwork() NeuralNetworkTopology& t = nnt.at(i); t.numNeuronsPerLayer[0] = e.numSymmetryFunctions(); - // Need one extra neuron for atomic charge. - if (nnpType == NNPType::SHORT_CHARGE_NN) t.numNeuronsPerLayer[0]++; + // Need one extra neuron for atomic charge/electronegativity. + if (nnpType == NNPType::HDNNP_4G || + nnpType == NNPType::HDNNP_4G_NO_ELEC) t.numNeuronsPerLayer[0]++; e.neuralNetworks.emplace(piecewise_construct, forward_as_tuple("short"), forward_as_tuple( @@ -1008,20 +1014,27 @@ void Mode::setupNeuralNetwork() log << e.neuralNetworks.at("short").info(); log << "-----------------------------------------" "--------------------------------------\n"; - if (useChargeNN) + if (nnpType == NNPType::HDNNP_4G || + nnpType == NNPType::HDNNP_4G_NO_ELEC) { e.neuralNetworks.emplace( piecewise_construct, - forward_as_tuple("charge"), + forward_as_tuple("elec"), forward_as_tuple( t.numLayers, t.numNeuronsPerLayer.data(), t.activationFunctionsPerLayer.data())); - e.neuralNetworks.at("charge") + e.neuralNetworks.at("elec") .setNormalizeNeurons(normalizeNeurons); - log << strpr("Atomic charge NN for " - "element %2s :\n", e.getSymbol().c_str()); - log << e.neuralNetworks.at("charge").info(); + string name; + if (nnpType == NNPType::HDNNP_4G) name = "electronegativity"; + else if (nnpType == NNPType::HDNNP_4G_NO_ELEC) name = "charge"; + + log << strpr("Atomic %s NN for " + "element %2s :\n", + name.c_str(), + e.getSymbol().c_str()); + log << e.neuralNetworks.at("elec").info(); log << "-----------------------------------------" "--------------------------------------\n"; } @@ -1044,7 +1057,8 @@ void Mode::setupNeuralNetworkWeights(string const& fileNameFormatShort, log << strpr("Short NN weight file name format: %s\n", fileNameFormatShort.c_str()); readNeuralNetworkWeights("short", fileNameFormatShort); - if (useChargeNN) + if (nnpType == NNPType::HDNNP_4G || + nnpType == NNPType::HDNNP_4G_NO_ELEC) { log << strpr("Charge NN weight file name format: %s\n", fileNameFormatCharge.c_str()); diff --git a/src/libnnp/Mode.h b/src/libnnp/Mode.h index 4a299f863..5b296cee0 100644 --- a/src/libnnp/Mode.h +++ b/src/libnnp/Mode.h @@ -25,6 +25,7 @@ #include "Structure.h" #include "SymFnc.h" #include // std::size_t +#include // std::map #include // std::string #include // std::vector @@ -84,10 +85,18 @@ class Mode public: enum class NNPType { - /// Short range NNP only. - SHORT_ONLY, - /// Short range NNP with additional charge NN (M. Bircher). - SHORT_CHARGE_NN + /// Short range NNP (2G-HDNNP). + HDNNP_2G = 2, + /// NNP with electrostatics and non-local charge transfer (4G-HDNNP). + HDNNP_4G = 4, + /** Short range NNP with charge NN, no electrostatics/Qeq (M. Bircher). + * + * This is a simplified version of a 4G-HDNNP. Two neural networks are + * used: the first one predicts atomic charges, which will be used for + * the second NN as additional input neuron. There is no electrostatic + * energy and no global charge equilibration as in 4G-HDNNP. + */ + HDNNP_4G_NO_ELEC }; Mode(); @@ -501,10 +510,16 @@ class Mode Log log; protected: + struct NNSetup + { + std::string id; + std::string quantity; + std::string quantityPlural; + }; + NNPType nnpType; bool normalize; bool checkExtrapolationWarnings; - bool useChargeNN; std::size_t numElements; std::vector minNeighbors; std::vector minCutoffRadius; @@ -517,6 +532,9 @@ class Mode SymFnc::ScalingType scalingType; CutoffFunction::CutoffType cutoffType; std::vector elements; + std::vector nnk; + std::map< + std::string, NNSetup> nns; /** Read in weights for a specific type of neural network. * diff --git a/src/libnnp/Settings.cpp b/src/libnnp/Settings.cpp index 063e6ef2e..01b635f48 100644 --- a/src/libnnp/Settings.cpp +++ b/src/libnnp/Settings.cpp @@ -115,7 +115,7 @@ map> const createKnownKeywordsMap() m["force_weight" ] = ""; // Alternative keyword names. - a["nnp_type"] = {"nn_type"}; + a["nnp_type"] = {"nnp_generation", "nnp_type_gen"}; a["rmse_threshold_energy"] = {"short_energy_error_threshold"}; a["rmse_threshold_force" ] = {"short_force_error_threshold"}; a["energy_fraction" ] = {"short_energy_fraction"}; diff --git a/src/libnnp/utility.cpp b/src/libnnp/utility.cpp index 6a5e84a19..81fa084dc 100644 --- a/src/libnnp/utility.cpp +++ b/src/libnnp/utility.cpp @@ -101,6 +101,13 @@ string strpr(const char* format, ...) return s; } +string cap(string word) +{ + word[0] = toupper(word[0]); + + return word; +} + vector createFileHeader(vector const& title, vector const& colSize, vector const& colName, diff --git a/src/libnnp/utility.h b/src/libnnp/utility.h index 48beedaa4..6744383fa 100644 --- a/src/libnnp/utility.h +++ b/src/libnnp/utility.h @@ -75,6 +75,13 @@ std::string pad(std::string const& input, /** String version of printf function. */ std::string strpr(const char* format, ...); +/** Capitalize first letter of word. + * + * @param[in] word String to capitalize. + * + * @return Input string with first letter in capital letters. + */ +std::string cap(std::string word); /** Generate output file header with info section and column labels. * * @param[in] title Multiple lines of title text. From d64acd2d5817a670999c732beaafcdf06196f859 Mon Sep 17 00:00:00 2001 From: Andreas Singraber Date: Wed, 23 Dec 2020 13:01:41 +0100 Subject: [PATCH 02/27] Working on per-element adjustable NN setup --- src/libnnp/Mode.cpp | 147 +++++++++++++++++------------------ src/libnnp/Mode.h | 25 +++++- src/libnnp/NeuralNetwork.cpp | 22 ++++++ src/libnnp/NeuralNetwork.h | 8 ++ 4 files changed, 122 insertions(+), 80 deletions(-) diff --git a/src/libnnp/Mode.cpp b/src/libnnp/Mode.cpp index 3ce67e176..ac2b4dc3c 100644 --- a/src/libnnp/Mode.cpp +++ b/src/libnnp/Mode.cpp @@ -881,92 +881,85 @@ void Mode::setupNeuralNetwork() "**************************************\n"; log << "\n"; - struct NeuralNetworkTopology - { - int numLayers = 0; - vector numNeuronsPerLayer; - vector activationFunctionsPerLayer; - }; - - vector nnt(numElements); - - size_t globalNumHiddenLayers = - (size_t)atoi(settings["global_hidden_layers_short"].c_str()); - vector globalNumNeuronsPerHiddenLayer = - split(reduce(settings["global_nodes_short"])); - vector globalActivationFunctions = - split(reduce(settings["global_activation_short"])); - - for (size_t i = 0; i < numElements; ++i) - { - NeuralNetworkTopology& t = nnt.at(i); - t.numLayers = 2 + globalNumHiddenLayers; - t.numNeuronsPerLayer.resize(t.numLayers, 0); - t.activationFunctionsPerLayer.resize(t.numLayers, - NeuralNetwork::AF_IDENTITY); - - for (int i = 0; i < t.numLayers; i++) + // All NNP types contain a short range NN. + string id = "short"; + nnk.push_back(id); + nns[id].id = id; + nns.at(id).name = "short range"; + nns.at(id).weightFilePrefix = "weights."; + nns.at(id).keywordSuffix = "_short"; + + // Some NNP types require extra NNs. + if (nnpType == NNPType::HDNNP_4G) + { + id = "elec"; + nnk.push_back(id); + nns[id].id = id; + nns.at(id).name = "electronegativity"; + nns.at(id).weightFilePrefix = "weightse."; + nns.at(id).keywordSuffix = "_electrostatic"; + } + else if(nnpType == NNPType::HDNNP_4G_NO_ELEC) + { + id = "elec"; + nnk.push_back(id); + nns[id].id = id; + nns.at(id).name = "charge"; + nns.at(id).weightFilePrefix = "weightse."; + nns.at(id).keywordSuffix = "_electrostatic"; + } + + size_t globalNumHiddenLayers = 0; + vector globalNumNeuronsPerHiddenLayer; + vector globalActivationFunctions; + + // Loop over all NNs and set global properties. + for (auto& k : nnk) + { + NNSetup& nn = nns.at(k); + nn.topology.resize(numElements); + string keyword = "global_hidden_layers" + nn.keywordSuffix; + if (settings.keywordExists(keyword)) { - NeuralNetwork:: - ActivationFunction& a = t.activationFunctionsPerLayer[i]; - if (i == 0) - { - t.numNeuronsPerLayer[i] = 0; - a = NeuralNetwork::AF_IDENTITY; - } - else if (i == t.numLayers - 1) - { - t.numNeuronsPerLayer[i] = 1; - a = NeuralNetwork::AF_IDENTITY; - } - else + globalNumHiddenLayers = (size_t)atoi(settings[keyword].c_str()); + } + keyword = "global_nodes" + nn.keywordSuffix; + if (settings.keywordExists(keyword)) + { + globalNumNeuronsPerHiddenLayer = split(reduce(settings[keyword])); + } + keyword = "global_activation" + nn.keywordSuffix; + if (settings.keywordExists(keyword)) + { + globalActivationFunctions = split(reduce(settings[keyword])); + } + for (size_t i = 0; i < numElements; ++i) + { + NNSetup::Topology& t = nn.topology.at(i); + t.numLayers = 2 + globalNumHiddenLayers; + t.numNeuronsPerLayer.resize(t.numLayers, 0); + t.activationFunctionsPerLayer.resize(t.numLayers, + NeuralNetwork::AF_IDENTITY); + for (int j = 0; j < t.numLayers; j++) { - t.numNeuronsPerLayer[i] = - atoi(globalNumNeuronsPerHiddenLayer.at(i-1).c_str()); - if (globalActivationFunctions.at(i-1) == "l") + NeuralNetwork:: + ActivationFunction& a = t.activationFunctionsPerLayer.at(j); + if (j == 0) { + t.numNeuronsPerLayer.at(j) = 0; a = NeuralNetwork::AF_IDENTITY; } - else if (globalActivationFunctions.at(i-1) == "t") - { - a = NeuralNetwork::AF_TANH; - } - else if (globalActivationFunctions.at(i-1) == "s") - { - a = NeuralNetwork::AF_LOGISTIC; - } - else if (globalActivationFunctions.at(i-1) == "p") - { - a = NeuralNetwork::AF_SOFTPLUS; - } - else if (globalActivationFunctions.at(i-1) == "r") - { - a = NeuralNetwork::AF_RELU; - } - else if (globalActivationFunctions.at(i-1) == "g") + else if (j == t.numLayers - 1) { - a = NeuralNetwork::AF_GAUSSIAN; - } - else if (globalActivationFunctions.at(i-1) == "c") - { - a = NeuralNetwork::AF_COS; - } - else if (globalActivationFunctions.at(i-1) == "S") - { - a = NeuralNetwork::AF_REVLOGISTIC; - } - else if (globalActivationFunctions.at(i-1) == "e") - { - a = NeuralNetwork::AF_EXP; - } - else if (globalActivationFunctions.at(i-1) == "h") - { - a = NeuralNetwork::AF_HARMONIC; + t.numNeuronsPerLayer.at(j) = 1; + a = NeuralNetwork::AF_IDENTITY; } else { - throw runtime_error("ERROR: Unknown activation " - "function.\n"); + t.numNeuronsPerLayer.at(j) = + atoi(globalNumNeuronsPerHiddenLayer.at(j-1).c_str()); + a = activationFromString( + globalActivationFunctions.at(j-1)); } } } diff --git a/src/libnnp/Mode.h b/src/libnnp/Mode.h index 5b296cee0..b1c433153 100644 --- a/src/libnnp/Mode.h +++ b/src/libnnp/Mode.h @@ -510,11 +510,30 @@ class Mode Log log; protected: + /// Setup data for one neural network. struct NNSetup { - std::string id; - std::string quantity; - std::string quantityPlural; + struct Topology + { + /// Number of NN layers (including input and output layer). + int numLayers; + /// Number of neurons per layer. + std::vector numNeuronsPerLayer; + /// Activation function type per layer. + std::vector< + NeuralNetwork::ActivationFunction> activationFunctionsPerLayer; + }; + + /// NN identifier, e.g. "short", "charge",... + std::string id; + /// Description string for log output, e.g. "electronegativity". + std::string name; + /// Prefix for weight files. + std::string weightFilePrefix; + /// Suffix for keywords. + std::string keywordSuffix; + /// Per-element NN topology. + std::vector topology; }; NNPType nnpType; diff --git a/src/libnnp/NeuralNetwork.cpp b/src/libnnp/NeuralNetwork.cpp index 96f236b97..fda73e690 100644 --- a/src/libnnp/NeuralNetwork.cpp +++ b/src/libnnp/NeuralNetwork.cpp @@ -1072,3 +1072,25 @@ vector NeuralNetwork::info() const return v; } + +NeuralNetwork::ActivationFunction nnp::activationFromString(string c) +{ + NeuralNetwork::ActivationFunction a; + + if (c == "l") a = NeuralNetwork::AF_IDENTITY; + else if (c == "t") a = NeuralNetwork::AF_TANH; + else if (c == "s") a = NeuralNetwork::AF_LOGISTIC; + else if (c == "p") a = NeuralNetwork::AF_SOFTPLUS; + else if (c == "r") a = NeuralNetwork::AF_RELU; + else if (c == "g") a = NeuralNetwork::AF_GAUSSIAN; + else if (c == "c") a = NeuralNetwork::AF_COS; + else if (c == "S") a = NeuralNetwork::AF_REVLOGISTIC; + else if (c == "e") a = NeuralNetwork::AF_EXP; + else if (c == "h") a = NeuralNetwork::AF_HARMONIC; + else + { + throw runtime_error("ERROR: Unknown activation function.\n"); + } + + return a; +} diff --git a/src/libnnp/NeuralNetwork.h b/src/libnnp/NeuralNetwork.h index ac448adda..9e5d4afb4 100644 --- a/src/libnnp/NeuralNetwork.h +++ b/src/libnnp/NeuralNetwork.h @@ -490,6 +490,14 @@ class NeuralNetwork void propagateLayer(Layer& layer, Layer& layerPrev); }; +/** Convert string to activation function. + * + * @param[in] letter String representing activation function. + * + * @return Activation corresponding to string. + */ +NeuralNetwork::ActivationFunction activationFromString(std::string c); + } #endif From 6f4ae5c7ef6623fedece84e6bfd2d9a287172647 Mon Sep 17 00:00:00 2001 From: Andreas Singraber Date: Thu, 24 Dec 2020 00:20:57 +0100 Subject: [PATCH 03/27] Changed setupNeuralNetwork() (WIP) --- src/libnnp/Mode.cpp | 77 ++++++++++++++++- src/libnnp/NeuralNetwork.h | 2 + src/libnnp/Settings.cpp | 166 +++++++++++++++++++------------------ 3 files changed, 165 insertions(+), 80 deletions(-) diff --git a/src/libnnp/Mode.cpp b/src/libnnp/Mode.cpp index ac2b4dc3c..965f11a6c 100644 --- a/src/libnnp/Mode.cpp +++ b/src/libnnp/Mode.cpp @@ -927,11 +927,23 @@ void Mode::setupNeuralNetwork() if (settings.keywordExists(keyword)) { globalNumNeuronsPerHiddenLayer = split(reduce(settings[keyword])); + if (globalNumHiddenLayers != globalNumNeuronsPerHiddenLayer.size()) + { + throw runtime_error(strpr("ERROR: Inconsistent global NN " + "topology keyword \"%s\".\n", + keyword.c_str())); + } } keyword = "global_activation" + nn.keywordSuffix; if (settings.keywordExists(keyword)) { globalActivationFunctions = split(reduce(settings[keyword])); + if (globalNumHiddenLayers != globalActivationFunctions.size() - 1) + { + throw runtime_error(strpr("ERROR: Inconsistent global NN " + "topology keyword \"%s\".\n", + keyword.c_str())); + } } for (size_t i = 0; i < numElements; ++i) { @@ -939,7 +951,7 @@ void Mode::setupNeuralNetwork() t.numLayers = 2 + globalNumHiddenLayers; t.numNeuronsPerLayer.resize(t.numLayers, 0); t.activationFunctionsPerLayer.resize(t.numLayers, - NeuralNetwork::AF_IDENTITY); + NeuralNetwork::AF_UNSET); for (int j = 0; j < t.numLayers; j++) { NeuralNetwork:: @@ -952,6 +964,7 @@ void Mode::setupNeuralNetwork() else if (j == t.numLayers - 1) { t.numNeuronsPerLayer.at(j) = 1; + // TODO: Actually last layer AF can be set by user! a = NeuralNetwork::AF_IDENTITY; } else @@ -963,6 +976,68 @@ void Mode::setupNeuralNetwork() } } } + keyword = "element_hidden_layers" + nn.keywordSuffix; + if (settings.keywordExists(keyword)) + { + Settings::KeyRange r = settings.getValues(keyword); + for (Settings::KeyMap::const_iterator it = r.first; + it != r.second; ++it) + { + vector args = split(reduce(it->second.first)); + size_t e = elementMap[args.at(0)]; + size_t n = atoi(args.at(1).c_str()); + NNSetup::Topology& t = nn.topology.at(e); + t.numLayers = n + 2; + t.numNeuronsPerLayer.resize(n, 0); + t.numNeuronsPerLayer.resize(n, NeuralNetwork::AF_UNSET); + } + } + keyword = "element_nodes" + nn.keywordSuffix; + if (settings.keywordExists(keyword)) + { + Settings::KeyRange r = settings.getValues(keyword); + for (Settings::KeyMap::const_iterator it = r.first; + it != r.second; ++it) + { + vector args = split(reduce(it->second.first)); + size_t e = elementMap[args.at(0)]; + size_t n = args.size() - 1; + NNSetup::Topology& t = nn.topology.at(e); + if (n + 2 != t.numNeuronsPerLayer.size()) + { + throw runtime_error(strpr("ERROR: Inconsistent per-element" + " NN topology keyword \"%s\".\n", + keyword.c_str())); + } + for (int j = 0; j < t.numLayers; j++) + { + if (j == 0) + { + t.numNeuronsPerLayer.at(j) = 0; + } + else if (j == t.numLayers - 1) + { + t.numNeuronsPerLayer.at(j) = 1; + } + else + { + t.numNeuronsPerLayer.at(j) = atoi(args[j+1].c_str()); + } + } + } + } + } + + if (settings.keywordExists("element_hidden_layers")) + { + Settings::KeyRange r = settings.getValues("element_hidden_layers"); + for (Settings::KeyMap::const_iterator it = r.first; + it != r.second; ++it) + { + vector args = split(reduce(it->second.first)); + size_t e = elementMap[args.at(0)]; + size_t n = atoi(args.at(1).c_str()); + } } if (settings.keywordExists("element_nodes_short")) diff --git a/src/libnnp/NeuralNetwork.h b/src/libnnp/NeuralNetwork.h index 9e5d4afb4..08fd662fa 100644 --- a/src/libnnp/NeuralNetwork.h +++ b/src/libnnp/NeuralNetwork.h @@ -31,6 +31,8 @@ class NeuralNetwork /// List of available activation function types. enum ActivationFunction { + /// Unset activation function. + AF_UNSET, /// @f$f_a(x) = x@f$ AF_IDENTITY, /// @f$f_a(x) = \tanh(x)@f$ diff --git a/src/libnnp/Settings.cpp b/src/libnnp/Settings.cpp index 01b635f48..3fed4b4dc 100644 --- a/src/libnnp/Settings.cpp +++ b/src/libnnp/Settings.cpp @@ -33,89 +33,97 @@ map> const createKnownKeywordsMap() map> r; // Required for prediction. - m["number_of_elements" ] = ""; - m["elements" ] = ""; - m["atom_energy" ] = ""; - m["cutoff_type" ] = ""; - m["symfunction_short" ] = ""; - m["scale_symmetry_functions" ] = ""; - m["scale_min_short" ] = ""; - m["scale_max_short" ] = ""; - m["center_symmetry_functions" ] = ""; - m["scale_symmetry_functions_sigma"] = ""; - m["global_hidden_layers_short" ] = ""; - m["global_nodes_short" ] = ""; - m["global_activation_short" ] = ""; - m["element_nodes_short" ] = ""; - m["normalize_nodes" ] = ""; - m["mean_energy" ] = ""; - m["conv_length" ] = ""; - m["conv_energy" ] = ""; - m["nnp_type" ] = ""; + m["number_of_elements" ] = ""; + m["elements" ] = ""; + m["atom_energy" ] = ""; + m["cutoff_type" ] = ""; + m["symfunction_short" ] = ""; + m["scale_symmetry_functions" ] = ""; + m["scale_min_short" ] = ""; + m["scale_max_short" ] = ""; + m["center_symmetry_functions" ] = ""; + m["scale_symmetry_functions_sigma" ] = ""; + m["global_hidden_layers_short" ] = ""; + m["global_hidden_layers_electrostatic" ] = ""; + m["global_nodes_short" ] = ""; + m["global_nodes_electrostatic" ] = ""; + m["global_activation_short" ] = ""; + m["global_activation_electrostatic" ] = ""; + m["element_hidden_layers_short" ] = ""; + m["element_hidden_layers_electrostatic"] = ""; + m["element_nodes_short" ] = ""; + m["element_nodes_electrostatic" ] = ""; + m["element_activation_short" ] = ""; + m["element_activation_electrostatic" ] = ""; + m["normalize_nodes" ] = ""; + m["mean_energy" ] = ""; + m["conv_length" ] = ""; + m["conv_energy" ] = ""; + m["nnp_type" ] = ""; // Training keywords. - m["random_seed" ] = ""; - m["test_fraction" ] = ""; - m["epochs" ] = ""; - m["use_short_forces" ] = ""; - m["rmse_threshold" ] = ""; - m["rmse_threshold_energy" ] = ""; - m["rmse_threshold_force" ] = ""; - m["rmse_threshold_charge" ] = ""; - m["rmse_threshold_trials" ] = ""; - m["rmse_threshold_trials_energy" ] = ""; - m["rmse_threshold_trials_force" ] = ""; - m["rmse_threshold_trials_charge" ] = ""; - m["energy_fraction" ] = ""; - m["force_fraction" ] = ""; - m["charge_fraction" ] = ""; - m["use_old_weights_short" ] = ""; - m["use_old_weights_charge" ] = ""; - m["weights_min" ] = ""; - m["weights_max" ] = ""; - m["nguyen_widrow_weights_short" ] = ""; - m["nguyen_widrow_weights_charge" ] = ""; - m["precondition_weights" ] = ""; - m["main_error_metric" ] = ""; - m["write_trainpoints" ] = ""; - m["write_trainforces" ] = ""; - m["write_traincharges" ] = ""; - m["write_weights_epoch" ] = ""; - m["write_neuronstats" ] = ""; - m["write_trainlog" ] = ""; - m["repeated_energy_update" ] = ""; - m["updater_type" ] = ""; - m["parallel_mode" ] = ""; - m["jacobian_mode" ] = ""; - m["update_strategy" ] = ""; - m["selection_mode" ] = ""; - m["selection_mode_energy" ] = ""; - m["selection_mode_force" ] = ""; - m["selection_mode_charge" ] = ""; - m["task_batch_size_energy" ] = ""; - m["task_batch_size_force" ] = ""; - m["task_batch_size_charge" ] = ""; - m["gradient_type" ] = ""; - m["gradient_eta" ] = ""; - m["gradient_adam_eta" ] = ""; - m["gradient_adam_beta1" ] = ""; - m["gradient_adam_beta2" ] = ""; - m["gradient_adam_epsilon" ] = ""; - m["kalman_type" ] = ""; - m["kalman_epsilon" ] = ""; - m["kalman_eta" ] = ""; - m["kalman_etatau" ] = ""; - m["kalman_etamax" ] = ""; - m["kalman_q0" ] = ""; - m["kalman_qtau" ] = ""; - m["kalman_qmin" ] = ""; - m["kalman_lambda_short" ] = ""; - m["kalman_nue_short" ] = ""; - m["memorize_symfunc_results" ] = ""; - m["force_weight" ] = ""; + m["random_seed" ] = ""; + m["test_fraction" ] = ""; + m["epochs" ] = ""; + m["use_short_forces" ] = ""; + m["rmse_threshold" ] = ""; + m["rmse_threshold_energy" ] = ""; + m["rmse_threshold_force" ] = ""; + m["rmse_threshold_charge" ] = ""; + m["rmse_threshold_trials" ] = ""; + m["rmse_threshold_trials_energy" ] = ""; + m["rmse_threshold_trials_force" ] = ""; + m["rmse_threshold_trials_charge" ] = ""; + m["energy_fraction" ] = ""; + m["force_fraction" ] = ""; + m["charge_fraction" ] = ""; + m["use_old_weights_short" ] = ""; + m["use_old_weights_charge" ] = ""; + m["weights_min" ] = ""; + m["weights_max" ] = ""; + m["nguyen_widrow_weights_short" ] = ""; + m["nguyen_widrow_weights_charge" ] = ""; + m["precondition_weights" ] = ""; + m["main_error_metric" ] = ""; + m["write_trainpoints" ] = ""; + m["write_trainforces" ] = ""; + m["write_traincharges" ] = ""; + m["write_weights_epoch" ] = ""; + m["write_neuronstats" ] = ""; + m["write_trainlog" ] = ""; + m["repeated_energy_update" ] = ""; + m["updater_type" ] = ""; + m["parallel_mode" ] = ""; + m["jacobian_mode" ] = ""; + m["update_strategy" ] = ""; + m["selection_mode" ] = ""; + m["selection_mode_energy" ] = ""; + m["selection_mode_force" ] = ""; + m["selection_mode_charge" ] = ""; + m["task_batch_size_energy" ] = ""; + m["task_batch_size_force" ] = ""; + m["task_batch_size_charge" ] = ""; + m["gradient_type" ] = ""; + m["gradient_eta" ] = ""; + m["gradient_adam_eta" ] = ""; + m["gradient_adam_beta1" ] = ""; + m["gradient_adam_beta2" ] = ""; + m["gradient_adam_epsilon" ] = ""; + m["kalman_type" ] = ""; + m["kalman_epsilon" ] = ""; + m["kalman_eta" ] = ""; + m["kalman_etatau" ] = ""; + m["kalman_etamax" ] = ""; + m["kalman_q0" ] = ""; + m["kalman_qtau" ] = ""; + m["kalman_qmin" ] = ""; + m["kalman_lambda_short" ] = ""; + m["kalman_nue_short" ] = ""; + m["memorize_symfunc_results" ] = ""; + m["force_weight" ] = ""; // Alternative keyword names. - a["nnp_type"] = {"nnp_generation", "nnp_type_gen"}; + a["nnp_type" ] = {"nnp_generation", "nnp_type_gen"}; a["rmse_threshold_energy"] = {"short_energy_error_threshold"}; a["rmse_threshold_force" ] = {"short_force_error_threshold"}; a["energy_fraction" ] = {"short_energy_fraction"}; From 70cfb23215ff09e215c151b65c0a9f731d9ce545 Mon Sep 17 00:00:00 2001 From: Andreas Singraber Date: Fri, 25 Dec 2020 00:22:03 +0100 Subject: [PATCH 04/27] Changed NN setup once again (WIP) --- src/libnnp/Mode.cpp | 50 ++++++++++++++++++++++++++++++++++++++------- src/libnnp/Mode.h | 3 +++ 2 files changed, 46 insertions(+), 7 deletions(-) diff --git a/src/libnnp/Mode.cpp b/src/libnnp/Mode.cpp index 965f11a6c..04cddba40 100644 --- a/src/libnnp/Mode.cpp +++ b/src/libnnp/Mode.cpp @@ -909,20 +909,56 @@ void Mode::setupNeuralNetwork() nns.at(id).keywordSuffix = "_electrostatic"; } - size_t globalNumHiddenLayers = 0; - vector globalNumNeuronsPerHiddenLayer; - vector globalActivationFunctions; - // Loop over all NNs and set global properties. for (auto& k : nnk) { + // Each elements number of hidden layers. + size_t globalNumHiddenLayers = 0; + // Abbreviation for current NN. NNSetup& nn = nns.at(k); + // Set size of NN topology vector. nn.topology.resize(numElements); + // First, check for global number of hidden layers. string keyword = "global_hidden_layers" + nn.keywordSuffix; if (settings.keywordExists(keyword)) { - globalNumHiddenLayers = (size_t)atoi(settings[keyword].c_str()); + globalNumHiddenLayers = (size_t)atoi(settings[keyword].c_str()) + + 2; + for (auto& t : nn.topology) t.numLayers = globalNumHiddenLayers; + } + // Now, check for per-element number of hidden layers. + keyword = "element_hidden_layers" + nn.keywordSuffix; + if (settings.keywordExists(keyword)) + { + Settings::KeyRange r = settings.getValues(keyword); + for (Settings::KeyMap::const_iterator it = r.first; + it != r.second; ++it) + { + vector args = split(reduce(it->second.first)); + size_t const e = elementMap[args.at(0)]; + size_t const n = atoi(args.at(1).c_str()); + nn.topology.at(e).numLayers = n + 2; + } } + // Check whether user has set all NNs correctly. + for (auto& t : nn.topology) + { + if (t.numLayers == 0) + { + throw runtime_error("ERROR: Number of neural network hidden " + "layers unset for some elements.\n"); + } + } + // Finally, allocate NN topologies data. + for (auto& t : nn.topology) + { + t.numNeuronsPerLayer.resize(t.numLayers, 0); + t.activationFunctionsPerLayer.resize(t.numLayers, + NeuralNetwork::AF_UNSET); + } + + vector globalNumNeuronsPerHiddenLayer; + vector globalActivationFunctions; keyword = "global_nodes" + nn.keywordSuffix; if (settings.keywordExists(keyword)) { @@ -964,8 +1000,8 @@ void Mode::setupNeuralNetwork() else if (j == t.numLayers - 1) { t.numNeuronsPerLayer.at(j) = 1; - // TODO: Actually last layer AF can be set by user! - a = NeuralNetwork::AF_IDENTITY; + a = activationFromString( + globalActivationFunctions.at(t.numLayers - 2)); } else { diff --git a/src/libnnp/Mode.h b/src/libnnp/Mode.h index b1c433153..71108b885 100644 --- a/src/libnnp/Mode.h +++ b/src/libnnp/Mode.h @@ -522,6 +522,9 @@ class Mode /// Activation function type per layer. std::vector< NeuralNetwork::ActivationFunction> activationFunctionsPerLayer; + + /// Constructor. + Topology() : numLayers(0) {}; }; /// NN identifier, e.g. "short", "charge",... From 23bdf04c94f2acadac3c1a22013af46cb6cb24a5 Mon Sep 17 00:00:00 2001 From: Andreas Singraber Date: Fri, 25 Dec 2020 15:11:45 +0100 Subject: [PATCH 05/27] NN setup work continued (WIP) --- src/libnnp/Mode.cpp | 94 +++++++++++++++++++++++++++------------------ 1 file changed, 57 insertions(+), 37 deletions(-) diff --git a/src/libnnp/Mode.cpp b/src/libnnp/Mode.cpp index 04cddba40..cca091d8d 100644 --- a/src/libnnp/Mode.cpp +++ b/src/libnnp/Mode.cpp @@ -958,7 +958,6 @@ void Mode::setupNeuralNetwork() } vector globalNumNeuronsPerHiddenLayer; - vector globalActivationFunctions; keyword = "global_nodes" + nn.keywordSuffix; if (settings.keywordExists(keyword)) { @@ -970,6 +969,7 @@ void Mode::setupNeuralNetwork() keyword.c_str())); } } + vector globalActivationFunctions; keyword = "global_activation" + nn.keywordSuffix; if (settings.keywordExists(keyword)) { @@ -981,53 +981,46 @@ void Mode::setupNeuralNetwork() keyword.c_str())); } } + bool globalNumNeurons = (globalNumNeuronsPerHiddenLayer.size() != 0); + bool globalActivation = (globalActivationFunctions.size() != 0); for (size_t i = 0; i < numElements; ++i) { NNSetup::Topology& t = nn.topology.at(i); - t.numLayers = 2 + globalNumHiddenLayers; - t.numNeuronsPerLayer.resize(t.numLayers, 0); - t.activationFunctionsPerLayer.resize(t.numLayers, - NeuralNetwork::AF_UNSET); - for (int j = 0; j < t.numLayers; j++) + // Set input layer. Number of input layer neurons will not be set + // here. + t.numNeuronsPerLayer.at(0) = 0; + t.activationFunctionsPerLayer.at(0) = NeuralNetwork::AF_IDENTITY; + // Set output layer. Assume single output neuron. + t.numNeuronsPerLayer.at(t.numLayers - 1) = 1; + // If this element's NN does not use the global number of hidden + // layers it makes no sense to set the global number of hidden + // neurons or activation functions. Hence, skip the settings here, + // appropriate settings should follow later in the per-element + // section. + if ((size_t)t.numLayers != globalNumHiddenLayers + 2) continue; + for (int j = 1; j < t.numLayers; ++j) { - NeuralNetwork:: - ActivationFunction& a = t.activationFunctionsPerLayer.at(j); - if (j == 0) + if ((j == t.numLayers - 1) && globalActivation) { - t.numNeuronsPerLayer.at(j) = 0; - a = NeuralNetwork::AF_IDENTITY; - } - else if (j == t.numLayers - 1) - { - t.numNeuronsPerLayer.at(j) = 1; - a = activationFromString( - globalActivationFunctions.at(t.numLayers - 2)); + t.activationFunctionsPerLayer.at(j) = activationFromString( + globalActivationFunctions.at(t.numLayers - 2)); } else { - t.numNeuronsPerLayer.at(j) = - atoi(globalNumNeuronsPerHiddenLayer.at(j-1).c_str()); - a = activationFromString( - globalActivationFunctions.at(j-1)); + if (globalNumNeurons) + { + t.numNeuronsPerLayer.at(j) = atoi( + globalNumNeuronsPerHiddenLayer.at(j - 1).c_str()); + } + if (globalActivation) + { + t.activationFunctionsPerLayer.at(j) = + activationFromString( + globalActivationFunctions.at(j - 1)); + } } } } - keyword = "element_hidden_layers" + nn.keywordSuffix; - if (settings.keywordExists(keyword)) - { - Settings::KeyRange r = settings.getValues(keyword); - for (Settings::KeyMap::const_iterator it = r.first; - it != r.second; ++it) - { - vector args = split(reduce(it->second.first)); - size_t e = elementMap[args.at(0)]; - size_t n = atoi(args.at(1).c_str()); - NNSetup::Topology& t = nn.topology.at(e); - t.numLayers = n + 2; - t.numNeuronsPerLayer.resize(n, 0); - t.numNeuronsPerLayer.resize(n, NeuralNetwork::AF_UNSET); - } - } keyword = "element_nodes" + nn.keywordSuffix; if (settings.keywordExists(keyword)) { @@ -1039,6 +1032,33 @@ void Mode::setupNeuralNetwork() size_t e = elementMap[args.at(0)]; size_t n = args.size() - 1; NNSetup::Topology& t = nn.topology.at(e); + if ((size_t)t.numLayers != n + 2) + { + throw runtime_error(strpr("ERROR: Inconsistent per-element" + " NN topology keyword \"%s\".\n", + keyword.c_str())); + } + for (int j = 1; j < t.numLayers - 1; ++j) + { + if (j == t.numLayers - 1) + { + t.numNeuronsPerLayer.at(j) = 1; + t.activationFunctionsPerLayer.at(j) = activationFromString( + globalActivationFunctions.at(t.numLayers - 2)); + } + else + { + t.numNeuronsPerLayer.at(j) = + atoi(globalNumNeuronsPerHiddenLayer.at(j - 1).c_str()); + t.activationFunctionsPerLayer.at(j) = activationFromString( + globalActivationFunctions.at(j - 1)); + } + } + + + + + if (n + 2 != t.numNeuronsPerLayer.size()) { throw runtime_error(strpr("ERROR: Inconsistent per-element" From d904f47aed6bdf92c3e9b470aefee0990e4612eb Mon Sep 17 00:00:00 2001 From: Andreas Singraber Date: Sat, 26 Dec 2020 00:23:38 +0100 Subject: [PATCH 06/27] Per-element NN setup should work, needs testing --- src/libnnp/Mode.cpp | 109 ++++++++++++++++++++------------------------ 1 file changed, 50 insertions(+), 59 deletions(-) diff --git a/src/libnnp/Mode.cpp b/src/libnnp/Mode.cpp index cca091d8d..eedac5e42 100644 --- a/src/libnnp/Mode.cpp +++ b/src/libnnp/Mode.cpp @@ -922,8 +922,7 @@ void Mode::setupNeuralNetwork() string keyword = "global_hidden_layers" + nn.keywordSuffix; if (settings.keywordExists(keyword)) { - globalNumHiddenLayers = (size_t)atoi(settings[keyword].c_str()) - + 2; + globalNumHiddenLayers = atoi(settings[keyword].c_str()) + 2; for (auto& t : nn.topology) t.numLayers = globalNumHiddenLayers; } // Now, check for per-element number of hidden layers. @@ -940,7 +939,7 @@ void Mode::setupNeuralNetwork() nn.topology.at(e).numLayers = n + 2; } } - // Check whether user has set all NNs correctly. + // Check whether user has set all NN's number of layers correctly. for (auto& t : nn.topology) { if (t.numLayers == 0) @@ -957,6 +956,7 @@ void Mode::setupNeuralNetwork() NeuralNetwork::AF_UNSET); } + // Now read global number of neurons and activation functions. vector globalNumNeuronsPerHiddenLayer; keyword = "global_nodes" + nn.keywordSuffix; if (settings.keywordExists(keyword)) @@ -981,6 +981,7 @@ void Mode::setupNeuralNetwork() keyword.c_str())); } } + // Set global number of neurons and activation functions if provided. bool globalNumNeurons = (globalNumNeuronsPerHiddenLayer.size() != 0); bool globalActivation = (globalActivationFunctions.size() != 0); for (size_t i = 0; i < numElements; ++i) @@ -1021,6 +1022,7 @@ void Mode::setupNeuralNetwork() } } } + // Override global number of neurons with per-element keyword. keyword = "element_nodes" + nn.keywordSuffix; if (settings.keywordExists(keyword)) { @@ -1038,78 +1040,67 @@ void Mode::setupNeuralNetwork() " NN topology keyword \"%s\".\n", keyword.c_str())); } - for (int j = 1; j < t.numLayers - 1; ++j) + for (int j = 1; j < t.numLayers - 2; ++j) { - if (j == t.numLayers - 1) - { - t.numNeuronsPerLayer.at(j) = 1; - t.activationFunctionsPerLayer.at(j) = activationFromString( - globalActivationFunctions.at(t.numLayers - 2)); - } - else - { - t.numNeuronsPerLayer.at(j) = - atoi(globalNumNeuronsPerHiddenLayer.at(j - 1).c_str()); - t.activationFunctionsPerLayer.at(j) = activationFromString( - globalActivationFunctions.at(j - 1)); - } + t.numNeuronsPerLayer.at(j) = atoi(args.at(j).c_str()); } - - - - - - if (n + 2 != t.numNeuronsPerLayer.size()) + } + } + // Override global activation functions with per-element keyword. + keyword = "element_activation" + nn.keywordSuffix; + if (settings.keywordExists(keyword)) + { + Settings::KeyRange r = settings.getValues(keyword); + for (Settings::KeyMap::const_iterator it = r.first; + it != r.second; ++it) + { + vector args = split(reduce(it->second.first)); + size_t e = elementMap[args.at(0)]; + size_t n = args.size() - 1; + NNSetup::Topology& t = nn.topology.at(e); + if ((size_t)t.numLayers != n + 1) { throw runtime_error(strpr("ERROR: Inconsistent per-element" " NN topology keyword \"%s\".\n", keyword.c_str())); } - for (int j = 0; j < t.numLayers; j++) + for (int j = 1; j < t.numLayers - 1; ++j) { - if (j == 0) - { - t.numNeuronsPerLayer.at(j) = 0; - } - else if (j == t.numLayers - 1) - { - t.numNeuronsPerLayer.at(j) = 1; - } - else - { - t.numNeuronsPerLayer.at(j) = atoi(args[j+1].c_str()); - } + t.activationFunctionsPerLayer.at(j) = + activationFromString(args.at(j).c_str()); } } } - } - if (settings.keywordExists("element_hidden_layers")) - { - Settings::KeyRange r = settings.getValues("element_hidden_layers"); - for (Settings::KeyMap::const_iterator it = r.first; - it != r.second; ++it) + // Finally check everything for any unset NN property. + for (size_t i = 0; i < numElements; ++i) { - vector args = split(reduce(it->second.first)); - size_t e = elementMap[args.at(0)]; - size_t n = atoi(args.at(1).c_str()); + NNSetup::Topology const& t = nn.topology.at(i); + for (int j = 0; j < t.numLayers; ++j) + { + if (j != 0 && t.numNeuronsPerLayer.at(j) == 0) + { + throw runtime_error(strpr( + "ERROR: NN \"%s\", element %2s: number of " + "neurons for layer %d unset.\n", + nn.id.c_str(), + elements.at(i).getSymbol().c_str(), + j)); + } + if (t.activationFunctionsPerLayer.at(j) + == NeuralNetwork::AF_UNSET) + { + throw runtime_error(strpr( + "ERROR: NN \"%s\", element %2s: activation " + "functions for layer %d unset.\n", + nn.id.c_str(), + elements.at(i).getSymbol().c_str(), + j)); + } + } } } - if (settings.keywordExists("element_nodes_short")) - { - Settings::KeyRange r = settings.getValues("element_nodes_short"); - for (Settings::KeyMap::const_iterator it = r.first; - it != r.second; ++it) - { - vector args = split(reduce(it->second.first)); - size_t e = elementMap[args.at(0)]; - size_t l = atoi(args.at(1).c_str()); - - nnt.at(e).numNeuronsPerLayer.at(l) = - (size_t)atoi(args.at(2).c_str()); - } - } bool normalizeNeurons = settings.keywordExists("normalize_nodes"); log << strpr("Normalize neurons (all elements): %d\n", From b5fc4868936bdb4b6bb79fb97663c3359f0f98b9 Mon Sep 17 00:00:00 2001 From: Andreas Singraber Date: Mon, 28 Dec 2020 16:05:56 +0100 Subject: [PATCH 07/27] More changes in Mode class (WIP) --- src/libnnp/Mode.cpp | 88 +++++++++++++++++---------------------------- src/libnnp/Mode.h | 13 +------ 2 files changed, 33 insertions(+), 68 deletions(-) diff --git a/src/libnnp/Mode.cpp b/src/libnnp/Mode.cpp index eedac5e42..533502d27 100644 --- a/src/libnnp/Mode.cpp +++ b/src/libnnp/Mode.cpp @@ -1108,48 +1108,26 @@ void Mode::setupNeuralNetwork() log << "-----------------------------------------" "--------------------------------------\n"; - for (size_t i = 0; i < numElements; ++i) + // Finally, allocate all neural networks. + for (auto& k : nnk) { - Element& e = elements.at(i); - NeuralNetworkTopology& t = nnt.at(i); - - t.numNeuronsPerLayer[0] = e.numSymmetryFunctions(); - // Need one extra neuron for atomic charge/electronegativity. - if (nnpType == NNPType::HDNNP_4G || - nnpType == NNPType::HDNNP_4G_NO_ELEC) t.numNeuronsPerLayer[0]++; - e.neuralNetworks.emplace(piecewise_construct, - forward_as_tuple("short"), - forward_as_tuple( - t.numLayers, - t.numNeuronsPerLayer.data(), - t.activationFunctionsPerLayer.data())); - e.neuralNetworks.at("short").setNormalizeNeurons(normalizeNeurons); - log << strpr("Atomic short range NN for " - "element %2s :\n", e.getSymbol().c_str()); - log << e.neuralNetworks.at("short").info(); - log << "-----------------------------------------" - "--------------------------------------\n"; - if (nnpType == NNPType::HDNNP_4G || - nnpType == NNPType::HDNNP_4G_NO_ELEC) + for (size_t i = 0; i < numElements; ++i) { + Element& e = elements.at(i); + NNSetup::Topology const& t = nns.at(k).topology.at(i); e.neuralNetworks.emplace( piecewise_construct, - forward_as_tuple("elec"), + forward_as_tuple(k), forward_as_tuple( t.numLayers, t.numNeuronsPerLayer.data(), t.activationFunctionsPerLayer.data())); - e.neuralNetworks.at("elec") - .setNormalizeNeurons(normalizeNeurons); - string name; - if (nnpType == NNPType::HDNNP_4G) name = "electronegativity"; - else if (nnpType == NNPType::HDNNP_4G_NO_ELEC) name = "charge"; - + e.neuralNetworks.at(k).setNormalizeNeurons(normalizeNeurons); log << strpr("Atomic %s NN for " "element %2s :\n", - name.c_str(), + nns.at(k).name.c_str(), e.getSymbol().c_str()); - log << e.neuralNetworks.at("elec").info(); + log << e.neuralNetworks.at(k).info(); log << "-----------------------------------------" "--------------------------------------\n"; } @@ -1161,23 +1139,20 @@ void Mode::setupNeuralNetwork() return; } -void Mode::setupNeuralNetworkWeights(string const& fileNameFormatShort, - string const& fileNameFormatCharge) +void Mode::setupNeuralNetworkWeights() { log << "\n"; log << "*** SETUP: NEURAL NETWORK WEIGHTS *******" "**************************************\n"; log << "\n"; - log << strpr("Short NN weight file name format: %s\n", - fileNameFormatShort.c_str()); - readNeuralNetworkWeights("short", fileNameFormatShort); - if (nnpType == NNPType::HDNNP_4G || - nnpType == NNPType::HDNNP_4G_NO_ELEC) + for (auto k : nnk) { - log << strpr("Charge NN weight file name format: %s\n", - fileNameFormatCharge.c_str()); - readNeuralNetworkWeights("charge", fileNameFormatCharge); + string fileNameFormat = nns.at(k).weightFilePrefix + "%03d.data"; + log << strpr("%s weight file name format: %s\n", + cap(nns.at(k).name).c_str(), + fileNameFormat.c_str()); + readNeuralNetworkWeights(k, fileNameFormat); } log << "*****************************************" @@ -1208,7 +1183,8 @@ void Mode::calculateSymmetryFunctions(Structure& structure, if (a->hasSymmetryFunctions && !derivatives) continue; // Inform atom if extra charge neuron is present in short-range NN. - if (nnpType == NNPType::SHORT_CHARGE_NN) a->useChargeNeuron = true; + if (nnpType == NNPType::HDNNP_4G || + nnpType == NNPType::HDNNP_4G_NO_ELEC) a->useChargeNeuron = true; // Get element of atom and set number of symmetry functions. e = &(elements.at(a->element)); @@ -1288,7 +1264,8 @@ void Mode::calculateSymmetryFunctionGroups(Structure& structure, if (a->hasSymmetryFunctions && !derivatives) continue; // Inform atom if extra charge neuron is present in short-range NN. - if (nnpType == NNPType::SHORT_CHARGE_NN) a->useChargeNeuron = true; + if (nnpType == NNPType::HDNNP_4G || + nnpType == NNPType::HDNNP_4G_NO_ELEC) a->useChargeNeuron = true; // Get element of atom and set number of symmetry functions. e = &(elements.at(a->element)); @@ -1349,7 +1326,7 @@ void Mode::calculateSymmetryFunctionGroups(Structure& structure, void Mode::calculateAtomicNeuralNetworks(Structure& structure, bool const derivatives) { - if (nnpType == NNPType::SHORT_ONLY) + if (nnpType == NNPType::HDNNP_2G) { for (vector::iterator it = structure.atoms.begin(); it != structure.atoms.end(); ++it) @@ -1365,14 +1342,22 @@ void Mode::calculateAtomicNeuralNetworks(Structure& structure, nn.getOutput(&(it->energy)); } } - else if (nnpType == NNPType::SHORT_CHARGE_NN) + else if (nnpType == NNPType::HDNNP_4G) + { + for (vector::iterator it = structure.atoms.begin(); + it != structure.atoms.end(); ++it) + { + // TODO + } + } + else if (nnpType == NNPType::HDNNP_4G_NO_ELEC) { for (vector::iterator it = structure.atoms.begin(); it != structure.atoms.end(); ++it) { // First the charge NN. NeuralNetwork& nnCharge = elements.at(it->element) - .neuralNetworks.at("charge"); + .neuralNetworks.at("elec"); nnCharge.setInput(&((it->G).front())); nnCharge.propagate(); if (derivatives) @@ -1737,21 +1722,12 @@ vector Mode::pruneSymmetryFunctionsSensitivity( void Mode::readNeuralNetworkWeights(string const& type, string const& fileNameFormat) { - string s = ""; - if (type == "short" ) s = "short NN"; - else if (type == "charge") s = "charge NN"; - else - { - throw runtime_error("ERROR: Unknown neural network type.\n"); - } - for (vector::iterator it = elements.begin(); it != elements.end(); ++it) { string fileName = strpr(fileNameFormat.c_str(), it->getAtomicNumber()); - log << strpr("Setting %s weights for element %2s from file: %s\n", - s.c_str(), + log << strpr("Setting weights for element %2s from file: %s\n", it->getSymbol().c_str(), fileName.c_str()); vector weights = readColumnsFromFile(fileName, diff --git a/src/libnnp/Mode.h b/src/libnnp/Mode.h index 71108b885..d9b44b0f4 100644 --- a/src/libnnp/Mode.h +++ b/src/libnnp/Mode.h @@ -219,22 +219,11 @@ class Mode */ virtual void setupNeuralNetwork(); /** Set up neural network weights from files. - * - * @param[in] fileNameFormatShort Format for weights file name. The string - * must contain one placeholder for the - * atomic number. - * @param[in] fileNameFormatCharge Format for charge NN weights file name. - * The string must contain one placeholder - * for the atomic number. * * Does not use any keywords. The weight files should contain one weight * per line, see NeuralNetwork::setConnections() for the correct order. */ - virtual void setupNeuralNetworkWeights( - std::string const& fileNameFormatShort - = "weights.%03zu.data", - std::string const& fileNameFormatCharge - = "weightse.%03zu.data"); + virtual void setupNeuralNetworkWeights(); /** Calculate all symmetry functions for all atoms in given structure. * * @param[in] structure Input structure. From 7cf84c3f70a0cf8845c366f0240272e90bcb7406 Mon Sep 17 00:00:00 2001 From: Andreas Singraber Date: Tue, 29 Dec 2020 00:42:45 +0100 Subject: [PATCH 08/27] Allow to override default weights file name format --- src/libnnp/Mode.cpp | 13 +++++++++---- src/libnnp/Mode.h | 14 ++++++++++++-- 2 files changed, 21 insertions(+), 6 deletions(-) diff --git a/src/libnnp/Mode.cpp b/src/libnnp/Mode.cpp index 533502d27..14fb81976 100644 --- a/src/libnnp/Mode.cpp +++ b/src/libnnp/Mode.cpp @@ -1139,7 +1139,7 @@ void Mode::setupNeuralNetwork() return; } -void Mode::setupNeuralNetworkWeights() +void Mode::setupNeuralNetworkWeights(map fileNameFormat) { log << "\n"; log << "*** SETUP: NEURAL NETWORK WEIGHTS *******" @@ -1148,11 +1148,16 @@ void Mode::setupNeuralNetworkWeights() for (auto k : nnk) { - string fileNameFormat = nns.at(k).weightFilePrefix + "%03d.data"; + string actualFileNameFormat; + if (fileNameFormat.find(k) != fileNameFormat.end()) + { + actualFileNameFormat = fileNameFormat.at(k); + } + else actualFileNameFormat = nns.at(k).weightFilePrefix + "%03d.data"; log << strpr("%s weight file name format: %s\n", cap(nns.at(k).name).c_str(), - fileNameFormat.c_str()); - readNeuralNetworkWeights(k, fileNameFormat); + actualFileNameFormat.c_str()); + readNeuralNetworkWeights(k, actualFileNameFormat); } log << "*****************************************" diff --git a/src/libnnp/Mode.h b/src/libnnp/Mode.h index d9b44b0f4..ad21709dd 100644 --- a/src/libnnp/Mode.h +++ b/src/libnnp/Mode.h @@ -218,12 +218,22 @@ class Mode * known. */ virtual void setupNeuralNetwork(); - /** Set up neural network weights from files. + /** Set up neural network weights from files with given name format. + * + * @param[in] fileNameFormat Map of NN ids to format for weight file names. + * Must contain a placeholder "%zu" for the + * element atomic number. Map keys are "short", + * "elec". Map argument may be ommitted, then + * default name formats are used. * * Does not use any keywords. The weight files should contain one weight * per line, see NeuralNetwork::setConnections() for the correct order. */ - virtual void setupNeuralNetworkWeights(); + virtual void setupNeuralNetworkWeights( + std::map fileNameFormat = + std::map()); /** Calculate all symmetry functions for all atoms in given structure. * * @param[in] structure Input structure. From ed06adea990e2580194e57f3d20e4cbe1eededab Mon Sep 17 00:00:00 2001 From: Andreas Singraber Date: Tue, 29 Dec 2020 23:00:59 +0100 Subject: [PATCH 09/27] Fixed bug, nnp-predict works now again --- src/libnnp/Mode.cpp | 35 ++++++++++++++++++++++++++--------- src/libnnp/Mode.h | 12 ++++++------ src/libnnp/Prediction.cpp | 11 ++++++++--- 3 files changed, 40 insertions(+), 18 deletions(-) diff --git a/src/libnnp/Mode.cpp b/src/libnnp/Mode.cpp index 14fb81976..2c3d3d2b0 100644 --- a/src/libnnp/Mode.cpp +++ b/src/libnnp/Mode.cpp @@ -922,8 +922,11 @@ void Mode::setupNeuralNetwork() string keyword = "global_hidden_layers" + nn.keywordSuffix; if (settings.keywordExists(keyword)) { - globalNumHiddenLayers = atoi(settings[keyword].c_str()) + 2; - for (auto& t : nn.topology) t.numLayers = globalNumHiddenLayers; + globalNumHiddenLayers = atoi(settings[keyword].c_str()); + for (auto& t : nn.topology) + { + t.numLayers = globalNumHiddenLayers + 2; + } } // Now, check for per-element number of hidden layers. keyword = "element_hidden_layers" + nn.keywordSuffix; @@ -987,9 +990,23 @@ void Mode::setupNeuralNetwork() for (size_t i = 0; i < numElements; ++i) { NNSetup::Topology& t = nn.topology.at(i); - // Set input layer. Number of input layer neurons will not be set - // here. - t.numNeuronsPerLayer.at(0) = 0; + size_t const nsf = elements.at(i).numSymmetryFunctions(); + // Set input layer. Number of input layer neurons depends on NNP + // type and NN purpose. + if (nnpType == NNPType::HDNNP_2G) + { + // Can assume NN id is "short". + t.numNeuronsPerLayer.at(0) = nsf; + } + else if (nnpType == NNPType::HDNNP_4G || + nnpType == NNPType::HDNNP_4G_NO_ELEC) + { + // NN with id "elec" requires only SFs. + if (k == "elec") t.numNeuronsPerLayer.at(0) = nsf; + // "short" NN needs extra charge neuron. + else if (k == "short") t.numNeuronsPerLayer.at(0) = nsf + 1; + } + // Set dummy input neuron activation function. t.activationFunctionsPerLayer.at(0) = NeuralNetwork::AF_IDENTITY; // Set output layer. Assume single output neuron. t.numNeuronsPerLayer.at(t.numLayers - 1) = 1; @@ -1078,7 +1095,7 @@ void Mode::setupNeuralNetwork() NNSetup::Topology const& t = nn.topology.at(i); for (int j = 0; j < t.numLayers; ++j) { - if (j != 0 && t.numNeuronsPerLayer.at(j) == 0) + if (t.numNeuronsPerLayer.at(j) == 0) { throw runtime_error(strpr( "ERROR: NN \"%s\", element %2s: number of " @@ -1139,7 +1156,7 @@ void Mode::setupNeuralNetwork() return; } -void Mode::setupNeuralNetworkWeights(map fileNameFormat) +void Mode::setupNeuralNetworkWeights(map fileNameFormats) { log << "\n"; log << "*** SETUP: NEURAL NETWORK WEIGHTS *******" @@ -1149,9 +1166,9 @@ void Mode::setupNeuralNetworkWeights(map fileNameFormat) for (auto k : nnk) { string actualFileNameFormat; - if (fileNameFormat.find(k) != fileNameFormat.end()) + if (fileNameFormats.find(k) != fileNameFormats.end()) { - actualFileNameFormat = fileNameFormat.at(k); + actualFileNameFormat = fileNameFormats.at(k); } else actualFileNameFormat = nns.at(k).weightFilePrefix + "%03d.data"; log << strpr("%s weight file name format: %s\n", diff --git a/src/libnnp/Mode.h b/src/libnnp/Mode.h index ad21709dd..23a797c09 100644 --- a/src/libnnp/Mode.h +++ b/src/libnnp/Mode.h @@ -220,18 +220,18 @@ class Mode virtual void setupNeuralNetwork(); /** Set up neural network weights from files with given name format. * - * @param[in] fileNameFormat Map of NN ids to format for weight file names. - * Must contain a placeholder "%zu" for the - * element atomic number. Map keys are "short", - * "elec". Map argument may be ommitted, then - * default name formats are used. + * @param[in] fileNameFormats Map of NN ids to format for weight file + * names. Must contain a placeholder "%zu" for + * the element atomic number. Map keys are + * "short", "elec". Map argument may be + * ommitted, then default name formats are used. * * Does not use any keywords. The weight files should contain one weight * per line, see NeuralNetwork::setConnections() for the correct order. */ virtual void setupNeuralNetworkWeights( std::map fileNameFormat = + std::string> fileNameFormats = std::map()); /** Calculate all symmetry functions for all atoms in given structure. diff --git a/src/libnnp/Prediction.cpp b/src/libnnp/Prediction.cpp index c05e0fc13..5b48cec04 100644 --- a/src/libnnp/Prediction.cpp +++ b/src/libnnp/Prediction.cpp @@ -16,6 +16,7 @@ #include "Prediction.h" #include // std::ifstream +#include // std::map #include // std::runtime_error #include "utility.h" @@ -36,8 +37,11 @@ void Prediction::setup() loadSettingsFile(fileNameSettings); setupGeneric(); setupSymmetryFunctionScaling(fileNameScaling); - setupNeuralNetworkWeights(formatWeightsFilesShort, - formatWeightsFilesCharge); + map formatWeights { + {"short", formatWeightsFilesShort}, + {"elec", formatWeightsFilesCharge} + }; + setupNeuralNetworkWeights(formatWeights); setupSymmetryFunctionStatistics(false, false, true, false); } @@ -68,7 +72,8 @@ void Prediction::predict() #endif calculateAtomicNeuralNetworks(structure, true); calculateEnergy(structure); - if (nnpType == NNPType::SHORT_CHARGE_NN) calculateCharge(structure); + if (nnpType == NNPType::HDNNP_4G || + nnpType == NNPType::HDNNP_4G_NO_ELEC) calculateCharge(structure); calculateForces(structure); if (normalize) { From 42ce95e80f603954586521d75ee6c3ed0ef5a69f Mon Sep 17 00:00:00 2001 From: Andreas Singraber Date: Thu, 14 Jan 2021 11:42:34 +0100 Subject: [PATCH 10/27] LAMMPS interface works again --- src/libnnp/Mode.cpp | 19 +++++++++++++---- src/libnnp/Mode.h | 27 ++++++++++++++++++++++--- src/libnnpif/LAMMPS/InterfaceLammps.cpp | 2 +- src/libnnptrain/Training.cpp | 20 +++++++++++++++++- 4 files changed, 59 insertions(+), 9 deletions(-) diff --git a/src/libnnp/Mode.cpp b/src/libnnp/Mode.cpp index 2c3d3d2b0..bbe188e3a 100644 --- a/src/libnnp/Mode.cpp +++ b/src/libnnp/Mode.cpp @@ -886,8 +886,9 @@ void Mode::setupNeuralNetwork() nnk.push_back(id); nns[id].id = id; nns.at(id).name = "short range"; - nns.at(id).weightFilePrefix = "weights."; + nns.at(id).weightFileFormat = "weights.%03zu.data"; nns.at(id).keywordSuffix = "_short"; + nns.at(id).keywordSuffix2 = "_short"; // Some NNP types require extra NNs. if (nnpType == NNPType::HDNNP_4G) @@ -896,8 +897,9 @@ void Mode::setupNeuralNetwork() nnk.push_back(id); nns[id].id = id; nns.at(id).name = "electronegativity"; - nns.at(id).weightFilePrefix = "weightse."; + nns.at(id).weightFileFormat = "weightse.%03zu.data"; nns.at(id).keywordSuffix = "_electrostatic"; + nns.at(id).keywordSuffix2 = "_charge"; } else if(nnpType == NNPType::HDNNP_4G_NO_ELEC) { @@ -905,8 +907,9 @@ void Mode::setupNeuralNetwork() nnk.push_back(id); nns[id].id = id; nns.at(id).name = "charge"; - nns.at(id).weightFilePrefix = "weightse."; + nns.at(id).weightFileFormat = "weightse.%03zu.data"; nns.at(id).keywordSuffix = "_electrostatic"; + nns.at(id).keywordSuffix2 = "_charge"; } // Loop over all NNs and set global properties. @@ -1157,6 +1160,13 @@ void Mode::setupNeuralNetwork() } void Mode::setupNeuralNetworkWeights(map fileNameFormats) +{ + setupNeuralNetworkWeights("", fileNameFormats); + return; +} + +void Mode::setupNeuralNetworkWeights(string directoryPrefix, + map fileNameFormats) { log << "\n"; log << "*** SETUP: NEURAL NETWORK WEIGHTS *******" @@ -1170,7 +1180,8 @@ void Mode::setupNeuralNetworkWeights(map fileNameFormats) { actualFileNameFormat = fileNameFormats.at(k); } - else actualFileNameFormat = nns.at(k).weightFilePrefix + "%03d.data"; + else actualFileNameFormat = nns.at(k).weightFileFormat; + actualFileNameFormat = directoryPrefix + actualFileNameFormat; log << strpr("%s weight file name format: %s\n", cap(nns.at(k).name).c_str(), actualFileNameFormat.c_str()); diff --git a/src/libnnp/Mode.h b/src/libnnp/Mode.h index 23a797c09..88b94005d 100644 --- a/src/libnnp/Mode.h +++ b/src/libnnp/Mode.h @@ -234,6 +234,25 @@ class Mode std::string> fileNameFormats = std::map()); + /** Set up neural network weights from files with given name format. + * + * @param[in] directoryPrefix Directory prefix which is applied to all + * fileNameFormats. + * @param[in] fileNameFormats Map of NN ids to format for weight file + * names. Must contain a placeholder "%zu" for + * the element atomic number. Map keys are + * "short", "elec". Map argument may be + * ommitted, then default name formats are used. + * + * Does not use any keywords. The weight files should contain one weight + * per line, see NeuralNetwork::setConnections() for the correct order. + */ + virtual void setupNeuralNetworkWeights( + std::string directoryPrefix, + std::map fileNameFormats = + std::map()); /** Calculate all symmetry functions for all atoms in given structure. * * @param[in] structure Input structure. @@ -530,10 +549,12 @@ class Mode std::string id; /// Description string for log output, e.g. "electronegativity". std::string name; - /// Prefix for weight files. - std::string weightFilePrefix; - /// Suffix for keywords. + /// Format for weight files. + std::string weightFileFormat; + /// Suffix for keywords (NN topology related). std::string keywordSuffix; + /// Suffix for some other keywords (weight file loading related). + std::string keywordSuffix2; /// Per-element NN topology. std::vector topology; }; diff --git a/src/libnnpif/LAMMPS/InterfaceLammps.cpp b/src/libnnpif/LAMMPS/InterfaceLammps.cpp index b81f92a1f..c52904642 100644 --- a/src/libnnpif/LAMMPS/InterfaceLammps.cpp +++ b/src/libnnpif/LAMMPS/InterfaceLammps.cpp @@ -82,7 +82,7 @@ void InterfaceLammps::initialize(char* const& directory, collectExtrapolationWarnings, writeExtrapolationWarnings, stopOnExtrapolationWarnings); - setupNeuralNetworkWeights(dir + "weights.%03d.data"); + setupNeuralNetworkWeights(dir); log << "\n"; log << "*** SETUP: LAMMPS INTERFACE *************" diff --git a/src/libnnptrain/Training.cpp b/src/libnnptrain/Training.cpp index 7acef74b3..279bb56cf 100644 --- a/src/libnnptrain/Training.cpp +++ b/src/libnnptrain/Training.cpp @@ -260,8 +260,26 @@ void Training::initializeWeights() " initialization are incompatible\n"); } + string id; + if (nnpType == NNPType::HDNNP_2G) + { + id = "short"; + NNSetup const& nn = nns.at(id); + log << "Setting up " + nn.name + " neural networks:\n"; + if (settings.keywordExists("use_old_weights" + nn.keywordSuffix2)) + { + log << "Reading old weights from files.\n"; + readNeuralNetworkWeights(id, nn.weightFileFormat); + } + else randomizeNeuralNetworkWeights(id); + } + else if (nnpType == NNPType::HDNNP_4G) + { + + } + // Charge NN. - if (nnpType == NNPType::SHORT_CHARGE_NN) + if (nnpType == NNPType::HDNNP_4G_NO_ELEC) { log << "Setting up charge neural networks:\n"; if ((stage == 1 && settings.keywordExists("use_old_weights_charge")) || From 77750540029fd91b75accc9e68569b3341db03cb Mon Sep 17 00:00:00 2001 From: Andreas Singraber Date: Thu, 14 Jan 2021 17:21:46 +0100 Subject: [PATCH 11/27] Added pair_style nnp/external and examples * Works for nnp-predict * Not yet for RuNNer (different energy.out, nnforces.out format) --- ...u2s_144_low-chalcocite_Evans-1979_PBE.data | 156 + .../interface-LAMMPS/Cu2S_PBE_external/md.lmp | 48 + .../Cu2S_PBE_external/nnp-data/input.nn | 329 + .../nnp-data/nnp-train.log.0000 | 1084 + .../Cu2S_PBE_external/nnp-data/scaling.data | 153 + .../nnp-data/weights.016.data | 2517 +++ .../nnp-data/weights.029.data | 2367 +++ .../H2O_RPBE-D3_128mol/iceIh_128.data | 397 + .../H2O_RPBE-D3_128mol/md.lmp | 48 + .../H2O_RPBE-D3_128mol/nnp-data/input.nn | 293 + .../H2O_RPBE-D3_128mol/nnp-data/runner.out | 763 + .../H2O_RPBE-D3_128mol/nnp-data/scaling.data | 58 + .../nnp-data/weights.001.data | 1376 ++ .../nnp-data/weights.008.data | 1451 ++ .../iceIh_128.data | 397 + .../H2O_RPBE-D3_128mol_external/md.lmp | 48 + .../nnp-data/input.nn | 293 + .../nnp-data/runner.out | 763 + .../nnp-data/scaling.data | 58 + .../nnp-data/weights.001.data | 1376 ++ .../nnp-data/weights.008.data | 1451 ++ .../h2o_8640_liquid_NpT_RPBE-D3.data | 17300 ++++++++++++++++ .../H2O_RPBE-D3_external/md.lmp | 48 + .../H2O_RPBE-D3_external/nnp-data/input.nn | 175 + .../nnp-data/nnp-train.log.0000 | 714 + .../nnp-data/scaling.data | 72 + .../nnp-data/weights.001.data | 1392 ++ .../nnp-data/weights.008.data | 1467 ++ .../LAMMPS/src/USER-NNP/pair_nnp_external.cpp | 327 + .../LAMMPS/src/USER-NNP/pair_nnp_external.h | 55 + 30 files changed, 36976 insertions(+) create mode 100644 examples/interface-LAMMPS/Cu2S_PBE_external/cu2s_144_low-chalcocite_Evans-1979_PBE.data create mode 100644 examples/interface-LAMMPS/Cu2S_PBE_external/md.lmp create mode 100644 examples/interface-LAMMPS/Cu2S_PBE_external/nnp-data/input.nn create mode 100644 examples/interface-LAMMPS/Cu2S_PBE_external/nnp-data/nnp-train.log.0000 create mode 100644 examples/interface-LAMMPS/Cu2S_PBE_external/nnp-data/scaling.data create mode 100644 examples/interface-LAMMPS/Cu2S_PBE_external/nnp-data/weights.016.data create mode 100644 examples/interface-LAMMPS/Cu2S_PBE_external/nnp-data/weights.029.data create mode 100644 examples/interface-LAMMPS/H2O_RPBE-D3_128mol/iceIh_128.data create mode 100644 examples/interface-LAMMPS/H2O_RPBE-D3_128mol/md.lmp create mode 100755 examples/interface-LAMMPS/H2O_RPBE-D3_128mol/nnp-data/input.nn create mode 100644 examples/interface-LAMMPS/H2O_RPBE-D3_128mol/nnp-data/runner.out create mode 100644 examples/interface-LAMMPS/H2O_RPBE-D3_128mol/nnp-data/scaling.data create mode 100644 examples/interface-LAMMPS/H2O_RPBE-D3_128mol/nnp-data/weights.001.data create mode 100644 examples/interface-LAMMPS/H2O_RPBE-D3_128mol/nnp-data/weights.008.data create mode 100644 examples/interface-LAMMPS/H2O_RPBE-D3_128mol_external/iceIh_128.data create mode 100644 examples/interface-LAMMPS/H2O_RPBE-D3_128mol_external/md.lmp create mode 100755 examples/interface-LAMMPS/H2O_RPBE-D3_128mol_external/nnp-data/input.nn create mode 100644 examples/interface-LAMMPS/H2O_RPBE-D3_128mol_external/nnp-data/runner.out create mode 100644 examples/interface-LAMMPS/H2O_RPBE-D3_128mol_external/nnp-data/scaling.data create mode 100644 examples/interface-LAMMPS/H2O_RPBE-D3_128mol_external/nnp-data/weights.001.data create mode 100644 examples/interface-LAMMPS/H2O_RPBE-D3_128mol_external/nnp-data/weights.008.data create mode 100644 examples/interface-LAMMPS/H2O_RPBE-D3_external/h2o_8640_liquid_NpT_RPBE-D3.data create mode 100644 examples/interface-LAMMPS/H2O_RPBE-D3_external/md.lmp create mode 100644 examples/interface-LAMMPS/H2O_RPBE-D3_external/nnp-data/input.nn create mode 100644 examples/interface-LAMMPS/H2O_RPBE-D3_external/nnp-data/nnp-train.log.0000 create mode 100644 examples/interface-LAMMPS/H2O_RPBE-D3_external/nnp-data/scaling.data create mode 100644 examples/interface-LAMMPS/H2O_RPBE-D3_external/nnp-data/weights.001.data create mode 100644 examples/interface-LAMMPS/H2O_RPBE-D3_external/nnp-data/weights.008.data create mode 100644 src/interface/LAMMPS/src/USER-NNP/pair_nnp_external.cpp create mode 100644 src/interface/LAMMPS/src/USER-NNP/pair_nnp_external.h diff --git a/examples/interface-LAMMPS/Cu2S_PBE_external/cu2s_144_low-chalcocite_Evans-1979_PBE.data b/examples/interface-LAMMPS/Cu2S_PBE_external/cu2s_144_low-chalcocite_Evans-1979_PBE.data new file mode 100644 index 000000000..f7e8a8b61 --- /dev/null +++ b/examples/interface-LAMMPS/Cu2S_PBE_external/cu2s_144_low-chalcocite_Evans-1979_PBE.data @@ -0,0 +1,156 @@ +Generated by sg2cfg + +144 atoms +2 atom types + + 0.0000000000000000E+00 1.5246000000000000E+01 xlo xhi + 0.0000000000000000E+00 1.1884000000000000E+01 ylo yhi + 0.0000000000000000E+00 1.2091965796411374E+01 zlo zhi + 0.0000000000000000E+00 -5.9893571590294590E+00 0.0000000000000000E+00 xy xz yz + +Atoms + +1 1 9.5538084006653907E+00 9.8518360000000005E-01 1.0183853593737659E+01 +2 1 -3.2918441392095787E+00 6.9271836000000002E+00 7.9540951008794023E+00 +3 1 -2.9716555969484926E-01 1.0898816400000001E+01 1.9081122026737154E+00 +4 1 1.2548486980180119E+01 4.9568164000000001E+00 4.1378706955319728E+00 +5 1 1.2277544351544003E+01 9.1269119999999992E-01 4.1862385587176183E+00 +6 1 -2.6222931058731080E-02 6.8546911999999995E+00 1.8597443394880693E+00 +7 1 -3.0209015105734602E+00 1.0971308800000001E+01 7.9057272376937560E+00 +8 1 9.2828657720292718E+00 5.0293088000000008E+00 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5.3859925715311645E+00 6.4577656000000001E+00 1.0604654003452776E+01 +115 2 8.3806711510458936E+00 1.1368234400000000E+01 4.5586711052470879E+00 +116 2 3.8706502694393770E+00 5.4262344000000002E+00 1.4873117929585991E+00 +117 2 3.8480550764059558E+00 5.1220040000000000E-01 1.6191142201394828E+00 +118 2 8.4032663440793165E+00 6.4542004000000004E+00 4.4268686780662039E+00 +119 2 5.4085877645645866E+00 1.1371799599999999E+01 1.0472851576271891E+01 +120 2 8.5337649689122586E-01 5.4297995999999999E+00 7.6650971183451704E+00 +121 2 3.4757056949440797E+00 2.4742487999999998E+00 9.1209698002330999E+00 +122 2 2.7862585665117328E+00 8.4162488000000000E+00 9.0169788943839624E+00 +123 2 5.7809371460264618E+00 9.4097512000000005E+00 2.9709959961782748E+00 +124 2 6.4703842744588087E+00 3.4677512000000004E+00 3.0749869020274123E+00 +125 2 1.3936508439354220E+01 1.0172703999999999E+00 2.6191197915027034E+00 +126 2 -1.6851870188689482E+00 6.9592704000000003E+00 3.4268631067029833E+00 +127 2 -4.6798655983836772E+00 1.0866729599999999E+01 9.4728460049086696E+00 +128 2 1.0941829859839491E+01 4.9247296000000000E+00 8.6651026897083909E+00 +129 2 3.7852278917290239E+00 1.2264288000000001E+00 1.1524852600559679E+01 +130 2 2.4767363697267886E+00 7.1684288000000000E+00 6.6130960940573811E+00 +131 2 5.4714149492415176E+00 1.0657571200000001E+01 5.6711319585169406E-01 +132 2 6.7799064712437520E+00 4.7155712000000003E+00 5.4788697023539941E+00 +133 2 7.3392329837052301E+00 2.3102496000000001E+00 6.8428434441891959E+00 +134 2 -1.0772687222494177E+00 8.2522496000000007E+00 1.1295105250427865E+01 +135 2 1.9174098572653118E+00 9.5737503999999998E+00 5.2491223522221784E+00 +136 2 1.0333911563219958E+01 3.6317504000000000E+00 7.9686054598351042E-01 +137 2 2.2545766691676814E+00 2.4587995999999999E+00 1.6904568183383102E+00 +138 2 9.9967447513175891E+00 8.4007995999999991E+00 4.3555260798673769E+00 +139 2 7.0020661718028601E+00 9.4252004000000014E+00 1.0401508978073064E+01 +140 2 -7.4010191034704809E-01 3.4832004000000003E+00 7.7364397165439973E+00 +141 2 -2.0731956466969059E+00 1.1479944000000002E+00 8.2116539723429653E+00 +142 2 8.3351599081527183E+00 7.0899944000000001E+00 9.9262947222740969E+00 +143 2 1.1329838487667448E+01 1.0736005600000000E+01 3.8803118240684094E+00 +144 2 9.2148293281782356E-01 4.7940056000000002E+00 2.1656710741372778E+00 diff --git a/examples/interface-LAMMPS/Cu2S_PBE_external/md.lmp b/examples/interface-LAMMPS/Cu2S_PBE_external/md.lmp new file mode 100644 index 000000000..d134def55 --- /dev/null +++ b/examples/interface-LAMMPS/Cu2S_PBE_external/md.lmp @@ -0,0 +1,48 @@ +############################################################################### +# MD simulation for NN copper sulfide +############################################################################### + +############################################################################### +# VARIABLES +############################################################################### +clear +# Configuration files +variable cfgFile string "cu2s_144_low-chalcocite_Evans-1979_PBE.data" +# Timesteps +variable numSteps equal 100 +variable dt equal 0.001 +# NN +variable nnpCutoff equal 6.01 +variable nnpDir string "nnp-data" +# Masses +variable mass_S equal 32.065 # mass for element 1 (S) (g/mol) +variable mass_Cu equal 63.546 # mass for element 2 (Cu) (g/mol) + +############################################################################### +# GENERAL SETUP +############################################################################### +units metal +boundary p p p +atom_style atomic +read_data ${cfgFile} +mass 1 ${mass_S} +mass 2 ${mass_Cu} +timestep ${dt} +thermo 10 + +############################################################################### +# NN +############################################################################### +pair_style nnp/external "S Cu" dir ${nnpDir} cflength 1.0 cfenergy 1.0 +pair_coeff * * ${nnpCutoff} + +############################################################################### +# INTEGRATOR +############################################################################### +fix INT all nve +dump 1 all atom 10 traj.dump + +############################################################################### +# SIMULATION +############################################################################### +run ${numSteps} diff --git a/examples/interface-LAMMPS/Cu2S_PBE_external/nnp-data/input.nn b/examples/interface-LAMMPS/Cu2S_PBE_external/nnp-data/input.nn new file mode 100644 index 000000000..eb445ed95 --- /dev/null +++ b/examples/interface-LAMMPS/Cu2S_PBE_external/nnp-data/input.nn @@ -0,0 +1,329 @@ +############################################################################### +# HDNNP for copper sulfide Cu2S +############################################################################### +# Length unit : Angstrom +# Energy unit : eV +# Reference method: PBE +############################################################################### + +############################################################################### +# DATA SET NORMALIZATION +############################################################################### +# This section was automatically added by nnp-norm. +mean_energy -3.8640662064628053E+00 +conv_energy 7.3890846653659121E+00 +conv_length 6.1376931796181502E+00 +############################################################################### + +############################################################################### +# GENERAL NNP SETTINGS +############################################################################### +number_of_elements 2 # Number of elements. +elements S Cu # Specification of elements. +#atom_energy S 0.0 # Free atom reference energy (S). +#atom_energy Cu 0.0 # Free atom reference energy (Cu). +cutoff_type 6 0.0 # Cutoff type. +#scale_symmetry_functions # Scale all symmetry functions with min/max values. +scale_symmetry_functions_sigma # Scale all symmetry functions with sigma. +scale_min_short 0.0 # Minimum value for scaling. +scale_max_short 1.0 # Maximum value for scaling. +#center_symmetry_functions # Center all symmetry functions, i.e. subtract mean value. +global_hidden_layers_short 2 # Number of hidden layers. +global_nodes_short 25 25 # Number of nodes in each hidden layer. +global_activation_short p p l # Activation function for each hidden layer and output layer. +#normalize_nodes # Normalize input of nodes. + +############################################################################### +# ADDITIONAL SETTINGS FOR TRAINING +############################################################################### +epochs 40 # Number of training epochs. +updater_type 1 # Weight update method (0 = Gradient Descent, 1 = Kalman filter). +parallel_mode 2 # Training parallelization used (0 = Serial, 1-4 = MSEKF implementations (4-fastest)). +update_strategy 0 # Update strategy (0 = Combined, 1 = Per-element). +selection_mode 2 10 1 15 2 # Update candidate selection mode (0 = Random, 1 = Sort, 2 = Threshold). +memorize_symfunc_results # Keep symmetry function results in memory. +random_seed 3 +test_fraction 0.1 # Fraction of structures kept for testing. +use_short_forces # Use forces for training. +force_weight 10.0 # Weight of force updates relative to energy updates. +short_energy_fraction 1.000 # Fraction of energy updates per epoch. +short_force_fraction 0.02315 # Fraction of force updates per epoch. +short_energy_error_threshold 0.00 # RMSE threshold for energy update candidates. +short_force_error_threshold 1.00 # RMSE threshold for force update candidates. +rmse_threshold_trials 3 # Maximum number of RMSE threshold trials. +#repeated_energy_update # After force update perform energy update for corresponding structure. +#use_old_weights_short # Restart fitting with old weight parameters. +weights_min -1.0 # Minimum value for initial random weights. +weights_max 1.0 # Maximum value for initial random weights. +#precondition_weights # Precondition weights with initial energies. +#nguyen_widrow_weights_short # Initialize neural network weights according to Nguyen-Widrow scheme. +write_trainpoints 1 # Write energy comparison. +write_trainforces 5 # Write force comparison. +write_weights_epoch 1 # Write weights. +write_neuronstats 5 # Write neuron statistics. +write_trainlog # Write training log file. +#################### +# GRADIENT DESCENT # +#################### +gradient_type 0 # Gradient descent type (0 = Fixed step size). +gradient_eta 1.0E-4 # Gradient descent parameter eta (fixed step size). +############################ +# KALMAN FILTER (STANDARD) # +############################ +kalman_type 0 # Kalman filter type (0 = Standard, 1 = Fading memory). +kalman_epsilon 1.0E-2 # General Kalman filter parameter epsilon (sigmoidal: 0.01, linear: 0.001). +kalman_q0 0.01 # General Kalman filter parameter q0 ("large"). +kalman_qtau 2.302 # General Kalman filter parameter qtau (2.302 => 1 order of magnitude per epoch). +kalman_qmin 1.0E-6 # General Kalman filter parameter qmin (typ. 1.0E-6). +kalman_eta 0.01 # Standard Kalman filter parameter eta (0.001-1.0). +kalman_etatau 2.302 # Standard Kalman filter parameter etatau (2.302 => 1 order of magnitude per epoch). +kalman_etamax 1.0 # Standard Kalman filter parameter etamax (1.0+). +################################# +# KALMAN FILTER (FADING MEMORY) # +################################# +#kalman_type 1 # Kalman filter type (0 = Standard, 1 = Fading memory). +#kalman_epsilon 1.0E-1 # General Kalman filter parameter epsilon (sigmoidal: 0.01, linear: 0.001). +#kalman_q0 0.00 # General Kalman filter parameter q0 ("large"). +#kalman_qtau 2.302 # General Kalman filter parameter qtau (2.302 => 1 order of magnitude per epoch). +#kalman_qmin 0.0E-6 # General Kalman filter parameter qmin (typ. 1.0E-6). +#kalman_lambda_short 0.96000 # Fading memory Kalman filter parameter lambda (forgetting factor 0.95-0.99). +#kalman_nue_short 0.99950 # Fading memory Kalman filter parameter nu (0.99-0.9995). + +############################################################################### +# SYMMETRY FUNCTIONS +############################################################################### + +# Radial symmetry function (type 2): +#symfunction_short 2 + +# Narrow Angular symmetry function (type 3): +#symfunction_short 3 < + +# Wide Angular symmetry function (type 9): +#symfunction_short 9 < + +# Generating radial symmetry function set: +# mode = shift +# r_0 = 1.500E+00 +# r_c = 6.000E+00 +# r_N = 5.500E+00 +# N = 9 +# grid = 1.5 2.0 2.5 3.0 3.5 4.0 4.5 5.0 5.5 +# Radial symmetry functions for element S +symfunction_short S 2 S 2.000E+00 1.500E+00 6.000E+00 +symfunction_short S 2 S 2.000E+00 2.000E+00 6.000E+00 +symfunction_short S 2 S 2.000E+00 2.500E+00 6.000E+00 +# symfunction_short S 2 S 2.000E+00 3.000E+00 6.000E+00 +# symfunction_short S 2 S 2.000E+00 3.500E+00 6.000E+00 +# symfunction_short S 2 S 2.000E+00 4.000E+00 6.000E+00 +# symfunction_short S 2 S 2.000E+00 4.500E+00 6.000E+00 +# symfunction_short S 2 S 2.000E+00 5.000E+00 6.000E+00 +# symfunction_short S 2 S 2.000E+00 5.500E+00 6.000E+00 + +symfunction_short S 2 Cu 2.000E+00 1.500E+00 6.000E+00 +symfunction_short S 2 Cu 2.000E+00 2.000E+00 6.000E+00 +symfunction_short S 2 Cu 2.000E+00 2.500E+00 6.000E+00 +symfunction_short S 2 Cu 2.000E+00 3.000E+00 6.000E+00 +# symfunction_short S 2 Cu 2.000E+00 3.500E+00 6.000E+00 +# symfunction_short S 2 Cu 2.000E+00 4.000E+00 6.000E+00 +# symfunction_short S 2 Cu 2.000E+00 4.500E+00 6.000E+00 +# symfunction_short S 2 Cu 2.000E+00 5.000E+00 6.000E+00 +# symfunction_short S 2 Cu 2.000E+00 5.500E+00 6.000E+00 + +# Radial symmetry functions for element Cu +symfunction_short Cu 2 S 2.000E+00 1.500E+00 6.000E+00 +symfunction_short Cu 2 S 2.000E+00 2.000E+00 6.000E+00 +symfunction_short Cu 2 S 2.000E+00 2.500E+00 6.000E+00 +symfunction_short Cu 2 S 2.000E+00 3.000E+00 6.000E+00 +# symfunction_short Cu 2 S 2.000E+00 3.500E+00 6.000E+00 +symfunction_short Cu 2 S 2.000E+00 4.000E+00 6.000E+00 +# symfunction_short Cu 2 S 2.000E+00 4.500E+00 6.000E+00 +symfunction_short Cu 2 S 2.000E+00 5.000E+00 6.000E+00 +# symfunction_short Cu 2 S 2.000E+00 5.500E+00 6.000E+00 + +# symfunction_short Cu 2 Cu 2.000E+00 1.500E+00 6.000E+00 +symfunction_short Cu 2 Cu 2.000E+00 2.000E+00 6.000E+00 +symfunction_short Cu 2 Cu 2.000E+00 2.500E+00 6.000E+00 +symfunction_short Cu 2 Cu 2.000E+00 3.000E+00 6.000E+00 +# symfunction_short Cu 2 Cu 2.000E+00 3.500E+00 6.000E+00 +# symfunction_short Cu 2 Cu 2.000E+00 4.000E+00 6.000E+00 +# symfunction_short Cu 2 Cu 2.000E+00 4.500E+00 6.000E+00 +# symfunction_short Cu 2 Cu 2.000E+00 5.000E+00 6.000E+00 +# symfunction_short Cu 2 Cu 2.000E+00 5.500E+00 6.000E+00 + +# Generating narrow angular symmetry function set: +# mode = center +# r_0 = 1.500E+00 +# r_c = 6.000E+00 +# r_N = 5.500E+00 +# N = 3 +# grid = 1.5 3.5 5.5 +# zetas = 1.0 6.0 +# Narrow angular symmetry functions for element S +symfunction_short S 3 S S 2.222E-01 -1 1.000E+00 6.000E+00 0.000E+00 +symfunction_short S 3 S S 2.222E-01 1 1.000E+00 6.000E+00 0.000E+00 +# symfunction_short S 3 S S 2.222E-01 -1 6.000E+00 6.000E+00 0.000E+00 +symfunction_short S 3 S S 2.222E-01 1 6.000E+00 6.000E+00 0.000E+00 +symfunction_short S 3 S S 4.082E-02 -1 1.000E+00 6.000E+00 0.000E+00 +symfunction_short S 3 S S 4.082E-02 1 1.000E+00 6.000E+00 0.000E+00 +symfunction_short S 3 S S 4.082E-02 -1 6.000E+00 6.000E+00 0.000E+00 +symfunction_short S 3 S S 4.082E-02 1 6.000E+00 6.000E+00 0.000E+00 +symfunction_short S 3 S S 1.653E-02 -1 1.000E+00 6.000E+00 0.000E+00 +symfunction_short S 3 S S 1.653E-02 1 1.000E+00 6.000E+00 0.000E+00 +symfunction_short S 3 S S 1.653E-02 -1 6.000E+00 6.000E+00 0.000E+00 +symfunction_short S 3 S S 1.653E-02 1 6.000E+00 6.000E+00 0.000E+00 + +symfunction_short S 3 S Cu 2.222E-01 -1 1.000E+00 6.000E+00 0.000E+00 +symfunction_short S 3 S Cu 2.222E-01 1 1.000E+00 6.000E+00 0.000E+00 +# symfunction_short S 3 S Cu 2.222E-01 -1 6.000E+00 6.000E+00 0.000E+00 +symfunction_short S 3 S Cu 2.222E-01 1 6.000E+00 6.000E+00 0.000E+00 +symfunction_short S 3 S Cu 4.082E-02 -1 1.000E+00 6.000E+00 0.000E+00 +symfunction_short S 3 S Cu 4.082E-02 1 1.000E+00 6.000E+00 0.000E+00 +symfunction_short S 3 S Cu 4.082E-02 -1 6.000E+00 6.000E+00 0.000E+00 +symfunction_short S 3 S Cu 4.082E-02 1 6.000E+00 6.000E+00 0.000E+00 +symfunction_short S 3 S Cu 1.653E-02 -1 1.000E+00 6.000E+00 0.000E+00 +symfunction_short S 3 S Cu 1.653E-02 1 1.000E+00 6.000E+00 0.000E+00 +symfunction_short S 3 S Cu 1.653E-02 -1 6.000E+00 6.000E+00 0.000E+00 +symfunction_short S 3 S Cu 1.653E-02 1 6.000E+00 6.000E+00 0.000E+00 + +# symfunction_short S 3 Cu Cu 2.222E-01 -1 1.000E+00 6.000E+00 0.000E+00 +symfunction_short S 3 Cu Cu 2.222E-01 1 1.000E+00 6.000E+00 0.000E+00 +# symfunction_short S 3 Cu Cu 2.222E-01 -1 6.000E+00 6.000E+00 0.000E+00 +# symfunction_short S 3 Cu Cu 2.222E-01 1 6.000E+00 6.000E+00 0.000E+00 +symfunction_short S 3 Cu Cu 4.082E-02 -1 1.000E+00 6.000E+00 0.000E+00 +symfunction_short S 3 Cu Cu 4.082E-02 1 1.000E+00 6.000E+00 0.000E+00 +symfunction_short S 3 Cu Cu 4.082E-02 -1 6.000E+00 6.000E+00 0.000E+00 +symfunction_short S 3 Cu Cu 4.082E-02 1 6.000E+00 6.000E+00 0.000E+00 +symfunction_short S 3 Cu Cu 1.653E-02 -1 1.000E+00 6.000E+00 0.000E+00 +symfunction_short S 3 Cu Cu 1.653E-02 1 1.000E+00 6.000E+00 0.000E+00 +symfunction_short S 3 Cu Cu 1.653E-02 -1 6.000E+00 6.000E+00 0.000E+00 +symfunction_short S 3 Cu Cu 1.653E-02 1 6.000E+00 6.000E+00 0.000E+00 + +# Narrow angular symmetry functions for element Cu +symfunction_short Cu 3 S S 2.222E-01 -1 1.000E+00 6.000E+00 0.000E+00 +symfunction_short Cu 3 S S 2.222E-01 1 1.000E+00 6.000E+00 0.000E+00 +# symfunction_short Cu 3 S S 2.222E-01 -1 6.000E+00 6.000E+00 0.000E+00 +symfunction_short Cu 3 S S 2.222E-01 1 6.000E+00 6.000E+00 0.000E+00 +symfunction_short Cu 3 S S 4.082E-02 -1 1.000E+00 6.000E+00 0.000E+00 +symfunction_short Cu 3 S S 4.082E-02 1 1.000E+00 6.000E+00 0.000E+00 +symfunction_short Cu 3 S S 4.082E-02 -1 6.000E+00 6.000E+00 0.000E+00 +symfunction_short Cu 3 S S 4.082E-02 1 6.000E+00 6.000E+00 0.000E+00 +symfunction_short Cu 3 S S 1.653E-02 -1 1.000E+00 6.000E+00 0.000E+00 +symfunction_short Cu 3 S S 1.653E-02 1 1.000E+00 6.000E+00 0.000E+00 +symfunction_short Cu 3 S S 1.653E-02 -1 6.000E+00 6.000E+00 0.000E+00 +symfunction_short Cu 3 S S 1.653E-02 1 6.000E+00 6.000E+00 0.000E+00 + +# symfunction_short Cu 3 S Cu 2.222E-01 -1 1.000E+00 6.000E+00 0.000E+00 +# symfunction_short Cu 3 S Cu 2.222E-01 1 1.000E+00 6.000E+00 0.000E+00 +# symfunction_short Cu 3 S Cu 2.222E-01 -1 6.000E+00 6.000E+00 0.000E+00 +# symfunction_short Cu 3 S Cu 2.222E-01 1 6.000E+00 6.000E+00 0.000E+00 +symfunction_short Cu 3 S Cu 4.082E-02 -1 1.000E+00 6.000E+00 0.000E+00 +symfunction_short Cu 3 S Cu 4.082E-02 1 1.000E+00 6.000E+00 0.000E+00 +# symfunction_short Cu 3 S Cu 4.082E-02 -1 6.000E+00 6.000E+00 0.000E+00 +symfunction_short Cu 3 S Cu 4.082E-02 1 6.000E+00 6.000E+00 0.000E+00 +symfunction_short Cu 3 S Cu 1.653E-02 -1 1.000E+00 6.000E+00 0.000E+00 +symfunction_short Cu 3 S Cu 1.653E-02 1 1.000E+00 6.000E+00 0.000E+00 +# symfunction_short Cu 3 S Cu 1.653E-02 -1 6.000E+00 6.000E+00 0.000E+00 +symfunction_short Cu 3 S Cu 1.653E-02 1 6.000E+00 6.000E+00 0.000E+00 + +# symfunction_short Cu 3 Cu Cu 2.222E-01 -1 1.000E+00 6.000E+00 0.000E+00 +# symfunction_short Cu 3 Cu Cu 2.222E-01 1 1.000E+00 6.000E+00 0.000E+00 +# symfunction_short Cu 3 Cu Cu 2.222E-01 -1 6.000E+00 6.000E+00 0.000E+00 +# symfunction_short Cu 3 Cu Cu 2.222E-01 1 6.000E+00 6.000E+00 0.000E+00 +symfunction_short Cu 3 Cu Cu 4.082E-02 -1 1.000E+00 6.000E+00 0.000E+00 +symfunction_short Cu 3 Cu Cu 4.082E-02 1 1.000E+00 6.000E+00 0.000E+00 +symfunction_short Cu 3 Cu Cu 4.082E-02 -1 6.000E+00 6.000E+00 0.000E+00 +symfunction_short Cu 3 Cu Cu 4.082E-02 1 6.000E+00 6.000E+00 0.000E+00 +symfunction_short Cu 3 Cu Cu 1.653E-02 -1 1.000E+00 6.000E+00 0.000E+00 +symfunction_short Cu 3 Cu Cu 1.653E-02 1 1.000E+00 6.000E+00 0.000E+00 +symfunction_short Cu 3 Cu Cu 1.653E-02 -1 6.000E+00 6.000E+00 0.000E+00 +symfunction_short Cu 3 Cu Cu 1.653E-02 1 6.000E+00 6.000E+00 0.000E+00 + +# Generating wide angular symmetry function set: +# mode = center +# r_0 = 1.500E+00 +# r_c = 6.000E+00 +# r_N = 5.500E+00 +# N = 3 +# grid = 1.5 3.5 5.5 +# zetas = 1.0 6.0 +# Wide angular symmetry functions for element S +symfunction_short S 9 S S 2.222E-01 -1 1.000E+00 6.000E+00 0.000E+00 +symfunction_short S 9 S S 2.222E-01 1 1.000E+00 6.000E+00 0.000E+00 +# symfunction_short S 9 S S 2.222E-01 -1 6.000E+00 6.000E+00 0.000E+00 +symfunction_short S 9 S S 2.222E-01 1 6.000E+00 6.000E+00 0.000E+00 +symfunction_short S 9 S S 4.082E-02 -1 1.000E+00 6.000E+00 0.000E+00 +symfunction_short S 9 S S 4.082E-02 1 1.000E+00 6.000E+00 0.000E+00 +symfunction_short S 9 S S 4.082E-02 -1 6.000E+00 6.000E+00 0.000E+00 +symfunction_short S 9 S S 4.082E-02 1 6.000E+00 6.000E+00 0.000E+00 +symfunction_short S 9 S S 1.653E-02 -1 1.000E+00 6.000E+00 0.000E+00 +symfunction_short S 9 S S 1.653E-02 1 1.000E+00 6.000E+00 0.000E+00 +symfunction_short S 9 S S 1.653E-02 -1 6.000E+00 6.000E+00 0.000E+00 +symfunction_short S 9 S S 1.653E-02 1 6.000E+00 6.000E+00 0.000E+00 + +symfunction_short S 9 S Cu 2.222E-01 -1 1.000E+00 6.000E+00 0.000E+00 +symfunction_short S 9 S Cu 2.222E-01 1 1.000E+00 6.000E+00 0.000E+00 +symfunction_short S 9 S Cu 2.222E-01 -1 6.000E+00 6.000E+00 0.000E+00 +symfunction_short S 9 S Cu 2.222E-01 1 6.000E+00 6.000E+00 0.000E+00 +symfunction_short S 9 S Cu 4.082E-02 -1 1.000E+00 6.000E+00 0.000E+00 +symfunction_short S 9 S Cu 4.082E-02 1 1.000E+00 6.000E+00 0.000E+00 +symfunction_short S 9 S Cu 4.082E-02 -1 6.000E+00 6.000E+00 0.000E+00 +symfunction_short S 9 S Cu 4.082E-02 1 6.000E+00 6.000E+00 0.000E+00 +symfunction_short S 9 S Cu 1.653E-02 -1 1.000E+00 6.000E+00 0.000E+00 +symfunction_short S 9 S Cu 1.653E-02 1 1.000E+00 6.000E+00 0.000E+00 +symfunction_short S 9 S Cu 1.653E-02 -1 6.000E+00 6.000E+00 0.000E+00 +symfunction_short S 9 S Cu 1.653E-02 1 6.000E+00 6.000E+00 0.000E+00 + +symfunction_short S 9 Cu Cu 2.222E-01 -1 1.000E+00 6.000E+00 0.000E+00 +symfunction_short S 9 Cu Cu 2.222E-01 1 1.000E+00 6.000E+00 0.000E+00 +# symfunction_short S 9 Cu Cu 2.222E-01 -1 6.000E+00 6.000E+00 0.000E+00 +symfunction_short S 9 Cu Cu 2.222E-01 1 6.000E+00 6.000E+00 0.000E+00 +symfunction_short S 9 Cu Cu 4.082E-02 -1 1.000E+00 6.000E+00 0.000E+00 +symfunction_short S 9 Cu Cu 4.082E-02 1 1.000E+00 6.000E+00 0.000E+00 +symfunction_short S 9 Cu Cu 4.082E-02 -1 6.000E+00 6.000E+00 0.000E+00 +symfunction_short S 9 Cu Cu 4.082E-02 1 6.000E+00 6.000E+00 0.000E+00 +symfunction_short S 9 Cu Cu 1.653E-02 -1 1.000E+00 6.000E+00 0.000E+00 +symfunction_short S 9 Cu Cu 1.653E-02 1 1.000E+00 6.000E+00 0.000E+00 +symfunction_short S 9 Cu Cu 1.653E-02 -1 6.000E+00 6.000E+00 0.000E+00 +symfunction_short S 9 Cu Cu 1.653E-02 1 6.000E+00 6.000E+00 0.000E+00 + +# Wide angular symmetry functions for element Cu +symfunction_short Cu 9 S S 2.222E-01 -1 1.000E+00 6.000E+00 0.000E+00 +symfunction_short Cu 9 S S 2.222E-01 1 1.000E+00 6.000E+00 0.000E+00 +# symfunction_short Cu 9 S S 2.222E-01 -1 6.000E+00 6.000E+00 0.000E+00 +symfunction_short Cu 9 S S 2.222E-01 1 6.000E+00 6.000E+00 0.000E+00 +symfunction_short Cu 9 S S 4.082E-02 -1 1.000E+00 6.000E+00 0.000E+00 +symfunction_short Cu 9 S S 4.082E-02 1 1.000E+00 6.000E+00 0.000E+00 +symfunction_short Cu 9 S S 4.082E-02 -1 6.000E+00 6.000E+00 0.000E+00 +symfunction_short Cu 9 S S 4.082E-02 1 6.000E+00 6.000E+00 0.000E+00 +symfunction_short Cu 9 S S 1.653E-02 -1 1.000E+00 6.000E+00 0.000E+00 +symfunction_short Cu 9 S S 1.653E-02 1 1.000E+00 6.000E+00 0.000E+00 +symfunction_short Cu 9 S S 1.653E-02 -1 6.000E+00 6.000E+00 0.000E+00 +symfunction_short Cu 9 S S 1.653E-02 1 6.000E+00 6.000E+00 0.000E+00 + +symfunction_short Cu 9 S Cu 2.222E-01 -1 1.000E+00 6.000E+00 0.000E+00 +symfunction_short Cu 9 S Cu 2.222E-01 1 1.000E+00 6.000E+00 0.000E+00 +# symfunction_short Cu 9 S Cu 2.222E-01 -1 6.000E+00 6.000E+00 0.000E+00 +symfunction_short Cu 9 S Cu 2.222E-01 1 6.000E+00 6.000E+00 0.000E+00 +symfunction_short Cu 9 S Cu 4.082E-02 -1 1.000E+00 6.000E+00 0.000E+00 +symfunction_short Cu 9 S Cu 4.082E-02 1 1.000E+00 6.000E+00 0.000E+00 +symfunction_short Cu 9 S Cu 4.082E-02 -1 6.000E+00 6.000E+00 0.000E+00 +symfunction_short Cu 9 S Cu 4.082E-02 1 6.000E+00 6.000E+00 0.000E+00 +symfunction_short Cu 9 S Cu 1.653E-02 -1 1.000E+00 6.000E+00 0.000E+00 +symfunction_short Cu 9 S Cu 1.653E-02 1 1.000E+00 6.000E+00 0.000E+00 +symfunction_short Cu 9 S Cu 1.653E-02 -1 6.000E+00 6.000E+00 0.000E+00 +symfunction_short Cu 9 S Cu 1.653E-02 1 6.000E+00 6.000E+00 0.000E+00 + +symfunction_short Cu 9 Cu Cu 2.222E-01 -1 1.000E+00 6.000E+00 0.000E+00 +symfunction_short Cu 9 Cu Cu 2.222E-01 1 1.000E+00 6.000E+00 0.000E+00 +# symfunction_short Cu 9 Cu Cu 2.222E-01 -1 6.000E+00 6.000E+00 0.000E+00 +# symfunction_short Cu 9 Cu Cu 2.222E-01 1 6.000E+00 6.000E+00 0.000E+00 +symfunction_short Cu 9 Cu Cu 4.082E-02 -1 1.000E+00 6.000E+00 0.000E+00 +symfunction_short Cu 9 Cu Cu 4.082E-02 1 1.000E+00 6.000E+00 0.000E+00 +symfunction_short Cu 9 Cu Cu 4.082E-02 -1 6.000E+00 6.000E+00 0.000E+00 +symfunction_short Cu 9 Cu Cu 4.082E-02 1 6.000E+00 6.000E+00 0.000E+00 +symfunction_short Cu 9 Cu Cu 1.653E-02 -1 1.000E+00 6.000E+00 0.000E+00 +symfunction_short Cu 9 Cu Cu 1.653E-02 1 1.000E+00 6.000E+00 0.000E+00 +symfunction_short Cu 9 Cu Cu 1.653E-02 -1 6.000E+00 6.000E+00 0.000E+00 +symfunction_short Cu 9 Cu Cu 1.653E-02 1 6.000E+00 6.000E+00 0.000E+00 + diff --git a/examples/interface-LAMMPS/Cu2S_PBE_external/nnp-data/nnp-train.log.0000 b/examples/interface-LAMMPS/Cu2S_PBE_external/nnp-data/nnp-train.log.0000 new file mode 100644 index 000000000..6a0ea9938 --- /dev/null +++ b/examples/interface-LAMMPS/Cu2S_PBE_external/nnp-data/nnp-train.log.0000 @@ -0,0 +1,1084 @@ + +*** SETUP: MPI **************************************************************** + +Number of processors: 16 +Process 1 of 16 (rank 0): n51-048.vsc3plus.xcat +Process 2 of 16 (rank 1): n51-048.vsc3plus.xcat +Process 3 of 16 (rank 2): n51-048.vsc3plus.xcat +Process 4 of 16 (rank 3): n51-048.vsc3plus.xcat +Process 5 of 16 (rank 4): n51-048.vsc3plus.xcat +Process 6 of 16 (rank 5): n51-048.vsc3plus.xcat +Process 7 of 16 (rank 6): n51-048.vsc3plus.xcat +Process 8 of 16 (rank 7): n51-048.vsc3plus.xcat +Process 9 of 16 (rank 8): n51-048.vsc3plus.xcat +Process 10 of 16 (rank 9): n51-048.vsc3plus.xcat +Process 11 of 16 (rank 10): n51-048.vsc3plus.xcat +Process 12 of 16 (rank 11): n51-048.vsc3plus.xcat +Process 13 of 16 (rank 12): n51-048.vsc3plus.xcat +Process 14 of 16 (rank 13): n51-048.vsc3plus.xcat +Process 15 of 16 (rank 14): n51-048.vsc3plus.xcat +Process 16 of 16 (rank 15): n51-048.vsc3plus.xcat +******************************************************************************* + +******************************************************************************* + + NNP LIBRARY v0.1.0 + ------------------ + +Git branch : master +Git revision: 7f7427e (7f7427e692ba496c08cde43f02c65ec58de915fa) + +******************************************************************************* + +*** SETUP: SETTINGS FILE ****************************************************** + +Settings file name: input.nn +Read 321 lines. +Found 182 lines with keywords. +******************************************************************************* + +*** SETUP: NORMALIZATION ****************************************************** + +Data set normalization is used. +Mean energy per atom : -3.8640662064628053E+00 +Conversion factor energy : 7.3890846653659121E+00 +Conversion factor length : 6.1376931796181502E+00 +******************************************************************************* + +*** SETUP: ELEMENT MAP ******************************************************** + +Number of element strings found: 2 +Element 0: S ( 16) +Element 1: Cu ( 29) +******************************************************************************* + +*** SETUP: ELEMENTS *********************************************************** + +Number of elements is consistent: 2 +Atomic energy offsets per element: +Element 0: 0.00000000E+00 +Element 1: 0.00000000E+00 +******************************************************************************* + +*** SETUP: CUTOFF FUNCTIONS *************************************************** + +Parameter alpha for inner cutoff: 0.000000 +Inner cutoff = Symmetry function cutoff * alpha +Equal cutoff function type for all symmetry functions: +CutoffFunction::CT_POLY2 (6) +x := (r - rc * alpha) / (rc - rc * alpha) +f(x) = ((15 - 6x)x - 10)x^3 + 1 +******************************************************************************* + +*** SETUP: SYMMETRY FUNCTIONS ************************************************* + +Abbreviations: +-------------- +ind .... Symmetry function index. +ec ..... Central atom element. +ty ..... Symmetry function type. +e1 ..... Neighbor 1 element. +e2 ..... Neighbor 2 element. +eta .... Gaussian width eta. +rs ..... Shift distance of Gaussian. +la ..... Angle prefactor lambda. +zeta ... Angle term exponent zeta. +rc ..... Cutoff radius. +ct ..... Cutoff type. +ca ..... Cutoff alpha. +ln ..... Line number in settings file. + +Short range atomic symmetry functions element S : +------------------------------------------------------------------------------- + ind ec ty e1 e2 eta rs la zeta rc ct ca ln +------------------------------------------------------------------------------- + 1 S 2 S 5.309E-02 9.207E+00 3.683E+01 6 0.00 105 + 2 S 2 Cu 5.309E-02 9.207E+00 3.683E+01 6 0.00 115 + 3 S 2 S 5.309E-02 1.228E+01 3.683E+01 6 0.00 106 + 4 S 2 Cu 5.309E-02 1.228E+01 3.683E+01 6 0.00 116 + 5 S 2 S 5.309E-02 1.534E+01 3.683E+01 6 0.00 107 + 6 S 2 Cu 5.309E-02 1.534E+01 3.683E+01 6 0.00 117 + 7 S 2 Cu 5.309E-02 1.841E+01 3.683E+01 6 0.00 118 + 8 S 3 S S 4.388E-04 0.000E+00 -1 1.0 3.683E+01 6 0.00 163 + 9 S 3 S Cu 4.388E-04 0.000E+00 -1 1.0 3.683E+01 6 0.00 176 + 10 S 3 Cu Cu 4.388E-04 0.000E+00 -1 1.0 3.683E+01 6 0.00 189 + 11 S 3 S S 4.388E-04 0.000E+00 1 1.0 3.683E+01 6 0.00 164 + 12 S 3 S Cu 4.388E-04 0.000E+00 1 1.0 3.683E+01 6 0.00 177 + 13 S 3 Cu Cu 4.388E-04 0.000E+00 1 1.0 3.683E+01 6 0.00 190 + 14 S 3 S S 4.388E-04 0.000E+00 -1 6.0 3.683E+01 6 0.00 165 + 15 S 3 S Cu 4.388E-04 0.000E+00 -1 6.0 3.683E+01 6 0.00 178 + 16 S 3 Cu Cu 4.388E-04 0.000E+00 -1 6.0 3.683E+01 6 0.00 191 + 17 S 3 S S 4.388E-04 0.000E+00 1 6.0 3.683E+01 6 0.00 166 + 18 S 3 S Cu 4.388E-04 0.000E+00 1 6.0 3.683E+01 6 0.00 179 + 19 S 3 Cu Cu 4.388E-04 0.000E+00 1 6.0 3.683E+01 6 0.00 192 + 20 S 3 S S 1.084E-03 0.000E+00 -1 1.0 3.683E+01 6 0.00 159 + 21 S 3 S Cu 1.084E-03 0.000E+00 -1 1.0 3.683E+01 6 0.00 172 + 22 S 3 Cu Cu 1.084E-03 0.000E+00 -1 1.0 3.683E+01 6 0.00 185 + 23 S 3 S S 1.084E-03 0.000E+00 1 1.0 3.683E+01 6 0.00 160 + 24 S 3 S Cu 1.084E-03 0.000E+00 1 1.0 3.683E+01 6 0.00 173 + 25 S 3 Cu Cu 1.084E-03 0.000E+00 1 1.0 3.683E+01 6 0.00 186 + 26 S 3 S S 1.084E-03 0.000E+00 -1 6.0 3.683E+01 6 0.00 161 + 27 S 3 S Cu 1.084E-03 0.000E+00 -1 6.0 3.683E+01 6 0.00 174 + 28 S 3 Cu Cu 1.084E-03 0.000E+00 -1 6.0 3.683E+01 6 0.00 187 + 29 S 3 S S 1.084E-03 0.000E+00 1 6.0 3.683E+01 6 0.00 162 + 30 S 3 S Cu 1.084E-03 0.000E+00 1 6.0 3.683E+01 6 0.00 175 + 31 S 3 Cu Cu 1.084E-03 0.000E+00 1 6.0 3.683E+01 6 0.00 188 + 32 S 3 S S 5.898E-03 0.000E+00 -1 1.0 3.683E+01 6 0.00 155 + 33 S 3 S Cu 5.898E-03 0.000E+00 -1 1.0 3.683E+01 6 0.00 168 + 34 S 3 S S 5.898E-03 0.000E+00 1 1.0 3.683E+01 6 0.00 156 + 35 S 3 S Cu 5.898E-03 0.000E+00 1 1.0 3.683E+01 6 0.00 169 + 36 S 3 Cu Cu 5.898E-03 0.000E+00 1 1.0 3.683E+01 6 0.00 182 + 37 S 3 S S 5.898E-03 0.000E+00 1 6.0 3.683E+01 6 0.00 158 + 38 S 3 S Cu 5.898E-03 0.000E+00 1 6.0 3.683E+01 6 0.00 171 + 39 S 9 S S 4.388E-04 0.000E+00 -1 1.0 3.683E+01 6 0.00 251 + 40 S 9 S Cu 4.388E-04 0.000E+00 -1 1.0 3.683E+01 6 0.00 264 + 41 S 9 Cu Cu 4.388E-04 0.000E+00 -1 1.0 3.683E+01 6 0.00 277 + 42 S 9 S S 4.388E-04 0.000E+00 1 1.0 3.683E+01 6 0.00 252 + 43 S 9 S Cu 4.388E-04 0.000E+00 1 1.0 3.683E+01 6 0.00 265 + 44 S 9 Cu Cu 4.388E-04 0.000E+00 1 1.0 3.683E+01 6 0.00 278 + 45 S 9 S S 4.388E-04 0.000E+00 -1 6.0 3.683E+01 6 0.00 253 + 46 S 9 S Cu 4.388E-04 0.000E+00 -1 6.0 3.683E+01 6 0.00 266 + 47 S 9 Cu Cu 4.388E-04 0.000E+00 -1 6.0 3.683E+01 6 0.00 279 + 48 S 9 S S 4.388E-04 0.000E+00 1 6.0 3.683E+01 6 0.00 254 + 49 S 9 S Cu 4.388E-04 0.000E+00 1 6.0 3.683E+01 6 0.00 267 + 50 S 9 Cu Cu 4.388E-04 0.000E+00 1 6.0 3.683E+01 6 0.00 280 + 51 S 9 S S 1.084E-03 0.000E+00 -1 1.0 3.683E+01 6 0.00 247 + 52 S 9 S Cu 1.084E-03 0.000E+00 -1 1.0 3.683E+01 6 0.00 260 + 53 S 9 Cu Cu 1.084E-03 0.000E+00 -1 1.0 3.683E+01 6 0.00 273 + 54 S 9 S S 1.084E-03 0.000E+00 1 1.0 3.683E+01 6 0.00 248 + 55 S 9 S Cu 1.084E-03 0.000E+00 1 1.0 3.683E+01 6 0.00 261 + 56 S 9 Cu Cu 1.084E-03 0.000E+00 1 1.0 3.683E+01 6 0.00 274 + 57 S 9 S S 1.084E-03 0.000E+00 -1 6.0 3.683E+01 6 0.00 249 + 58 S 9 S Cu 1.084E-03 0.000E+00 -1 6.0 3.683E+01 6 0.00 262 + 59 S 9 Cu Cu 1.084E-03 0.000E+00 -1 6.0 3.683E+01 6 0.00 275 + 60 S 9 S S 1.084E-03 0.000E+00 1 6.0 3.683E+01 6 0.00 250 + 61 S 9 S Cu 1.084E-03 0.000E+00 1 6.0 3.683E+01 6 0.00 263 + 62 S 9 Cu Cu 1.084E-03 0.000E+00 1 6.0 3.683E+01 6 0.00 276 + 63 S 9 S S 5.898E-03 0.000E+00 -1 1.0 3.683E+01 6 0.00 243 + 64 S 9 S Cu 5.898E-03 0.000E+00 -1 1.0 3.683E+01 6 0.00 256 + 65 S 9 Cu Cu 5.898E-03 0.000E+00 -1 1.0 3.683E+01 6 0.00 269 + 66 S 9 S S 5.898E-03 0.000E+00 1 1.0 3.683E+01 6 0.00 244 + 67 S 9 S Cu 5.898E-03 0.000E+00 1 1.0 3.683E+01 6 0.00 257 + 68 S 9 Cu Cu 5.898E-03 0.000E+00 1 1.0 3.683E+01 6 0.00 270 + 69 S 9 S Cu 5.898E-03 0.000E+00 -1 6.0 3.683E+01 6 0.00 258 + 70 S 9 S S 5.898E-03 0.000E+00 1 6.0 3.683E+01 6 0.00 246 + 71 S 9 S Cu 5.898E-03 0.000E+00 1 6.0 3.683E+01 6 0.00 259 + 72 S 9 Cu Cu 5.898E-03 0.000E+00 1 6.0 3.683E+01 6 0.00 272 +------------------------------------------------------------------------------- +Short range atomic symmetry functions element Cu : +------------------------------------------------------------------------------- + ind ec ty e1 e2 eta rs la zeta rc ct ca ln +------------------------------------------------------------------------------- + 1 Cu 2 S 5.309E-02 9.207E+00 3.683E+01 6 0.00 126 + 2 Cu 2 S 5.309E-02 1.228E+01 3.683E+01 6 0.00 127 + 3 Cu 2 Cu 5.309E-02 1.228E+01 3.683E+01 6 0.00 137 + 4 Cu 2 S 5.309E-02 1.534E+01 3.683E+01 6 0.00 128 + 5 Cu 2 Cu 5.309E-02 1.534E+01 3.683E+01 6 0.00 138 + 6 Cu 2 S 5.309E-02 1.841E+01 3.683E+01 6 0.00 129 + 7 Cu 2 Cu 5.309E-02 1.841E+01 3.683E+01 6 0.00 139 + 8 Cu 2 S 5.309E-02 2.455E+01 3.683E+01 6 0.00 131 + 9 Cu 2 S 5.309E-02 3.069E+01 3.683E+01 6 0.00 133 + 10 Cu 3 S S 4.388E-04 0.000E+00 -1 1.0 3.683E+01 6 0.00 203 + 11 Cu 3 S Cu 4.388E-04 0.000E+00 -1 1.0 3.683E+01 6 0.00 216 + 12 Cu 3 Cu Cu 4.388E-04 0.000E+00 -1 1.0 3.683E+01 6 0.00 229 + 13 Cu 3 S S 4.388E-04 0.000E+00 1 1.0 3.683E+01 6 0.00 204 + 14 Cu 3 S Cu 4.388E-04 0.000E+00 1 1.0 3.683E+01 6 0.00 217 + 15 Cu 3 Cu Cu 4.388E-04 0.000E+00 1 1.0 3.683E+01 6 0.00 230 + 16 Cu 3 S S 4.388E-04 0.000E+00 -1 6.0 3.683E+01 6 0.00 205 + 17 Cu 3 Cu Cu 4.388E-04 0.000E+00 -1 6.0 3.683E+01 6 0.00 231 + 18 Cu 3 S S 4.388E-04 0.000E+00 1 6.0 3.683E+01 6 0.00 206 + 19 Cu 3 S Cu 4.388E-04 0.000E+00 1 6.0 3.683E+01 6 0.00 219 + 20 Cu 3 Cu Cu 4.388E-04 0.000E+00 1 6.0 3.683E+01 6 0.00 232 + 21 Cu 3 S S 1.084E-03 0.000E+00 -1 1.0 3.683E+01 6 0.00 199 + 22 Cu 3 S Cu 1.084E-03 0.000E+00 -1 1.0 3.683E+01 6 0.00 212 + 23 Cu 3 Cu Cu 1.084E-03 0.000E+00 -1 1.0 3.683E+01 6 0.00 225 + 24 Cu 3 S S 1.084E-03 0.000E+00 1 1.0 3.683E+01 6 0.00 200 + 25 Cu 3 S Cu 1.084E-03 0.000E+00 1 1.0 3.683E+01 6 0.00 213 + 26 Cu 3 Cu Cu 1.084E-03 0.000E+00 1 1.0 3.683E+01 6 0.00 226 + 27 Cu 3 S S 1.084E-03 0.000E+00 -1 6.0 3.683E+01 6 0.00 201 + 28 Cu 3 Cu Cu 1.084E-03 0.000E+00 -1 6.0 3.683E+01 6 0.00 227 + 29 Cu 3 S S 1.084E-03 0.000E+00 1 6.0 3.683E+01 6 0.00 202 + 30 Cu 3 S Cu 1.084E-03 0.000E+00 1 6.0 3.683E+01 6 0.00 215 + 31 Cu 3 Cu Cu 1.084E-03 0.000E+00 1 6.0 3.683E+01 6 0.00 228 + 32 Cu 3 S S 5.898E-03 0.000E+00 -1 1.0 3.683E+01 6 0.00 195 + 33 Cu 3 S S 5.898E-03 0.000E+00 1 1.0 3.683E+01 6 0.00 196 + 34 Cu 3 S S 5.898E-03 0.000E+00 1 6.0 3.683E+01 6 0.00 198 + 35 Cu 9 S S 4.388E-04 0.000E+00 -1 1.0 3.683E+01 6 0.00 291 + 36 Cu 9 S Cu 4.388E-04 0.000E+00 -1 1.0 3.683E+01 6 0.00 304 + 37 Cu 9 Cu Cu 4.388E-04 0.000E+00 -1 1.0 3.683E+01 6 0.00 317 + 38 Cu 9 S S 4.388E-04 0.000E+00 1 1.0 3.683E+01 6 0.00 292 + 39 Cu 9 S Cu 4.388E-04 0.000E+00 1 1.0 3.683E+01 6 0.00 305 + 40 Cu 9 Cu Cu 4.388E-04 0.000E+00 1 1.0 3.683E+01 6 0.00 318 + 41 Cu 9 S S 4.388E-04 0.000E+00 -1 6.0 3.683E+01 6 0.00 293 + 42 Cu 9 S Cu 4.388E-04 0.000E+00 -1 6.0 3.683E+01 6 0.00 306 + 43 Cu 9 Cu Cu 4.388E-04 0.000E+00 -1 6.0 3.683E+01 6 0.00 319 + 44 Cu 9 S S 4.388E-04 0.000E+00 1 6.0 3.683E+01 6 0.00 294 + 45 Cu 9 S Cu 4.388E-04 0.000E+00 1 6.0 3.683E+01 6 0.00 307 + 46 Cu 9 Cu Cu 4.388E-04 0.000E+00 1 6.0 3.683E+01 6 0.00 320 + 47 Cu 9 S S 1.084E-03 0.000E+00 -1 1.0 3.683E+01 6 0.00 287 + 48 Cu 9 S Cu 1.084E-03 0.000E+00 -1 1.0 3.683E+01 6 0.00 300 + 49 Cu 9 Cu Cu 1.084E-03 0.000E+00 -1 1.0 3.683E+01 6 0.00 313 + 50 Cu 9 S S 1.084E-03 0.000E+00 1 1.0 3.683E+01 6 0.00 288 + 51 Cu 9 S Cu 1.084E-03 0.000E+00 1 1.0 3.683E+01 6 0.00 301 + 52 Cu 9 Cu Cu 1.084E-03 0.000E+00 1 1.0 3.683E+01 6 0.00 314 + 53 Cu 9 S S 1.084E-03 0.000E+00 -1 6.0 3.683E+01 6 0.00 289 + 54 Cu 9 S Cu 1.084E-03 0.000E+00 -1 6.0 3.683E+01 6 0.00 302 + 55 Cu 9 Cu Cu 1.084E-03 0.000E+00 -1 6.0 3.683E+01 6 0.00 315 + 56 Cu 9 S S 1.084E-03 0.000E+00 1 6.0 3.683E+01 6 0.00 290 + 57 Cu 9 S Cu 1.084E-03 0.000E+00 1 6.0 3.683E+01 6 0.00 303 + 58 Cu 9 Cu Cu 1.084E-03 0.000E+00 1 6.0 3.683E+01 6 0.00 316 + 59 Cu 9 S S 5.898E-03 0.000E+00 -1 1.0 3.683E+01 6 0.00 283 + 60 Cu 9 S Cu 5.898E-03 0.000E+00 -1 1.0 3.683E+01 6 0.00 296 + 61 Cu 9 Cu Cu 5.898E-03 0.000E+00 -1 1.0 3.683E+01 6 0.00 309 + 62 Cu 9 S S 5.898E-03 0.000E+00 1 1.0 3.683E+01 6 0.00 284 + 63 Cu 9 S Cu 5.898E-03 0.000E+00 1 1.0 3.683E+01 6 0.00 297 + 64 Cu 9 Cu Cu 5.898E-03 0.000E+00 1 1.0 3.683E+01 6 0.00 310 + 65 Cu 9 S S 5.898E-03 0.000E+00 1 6.0 3.683E+01 6 0.00 286 + 66 Cu 9 S Cu 5.898E-03 0.000E+00 1 6.0 3.683E+01 6 0.00 299 +------------------------------------------------------------------------------- +Minimum cutoff radius for element S: 36.826159 +Minimum cutoff radius for element Cu: 36.826159 +Maximum cutoff radius (global) : 36.826159 +******************************************************************************* + +*** SETUP: SYMMETRY FUNCTION GROUPS ******************************************* + +Abbreviations: +-------------- +ind .... Symmetry function group index. +ec ..... Central atom element. +ty ..... Symmetry function type. +e1 ..... Neighbor 1 element. +e2 ..... Neighbor 2 element. +eta .... Gaussian width eta. +rs ..... Shift distance of Gaussian. +la ..... Angle prefactor lambda. +zeta ... Angle term exponent zeta. +rc ..... Cutoff radius. +ct ..... Cutoff type. +ca ..... Cutoff alpha. +ln ..... Line number in settings file. +mi ..... Member index. +sfi .... Symmetry function index. +e ...... Recalculate exponential term. + +Short range atomic symmetry function groups element S : +------------------------------------------------------------------------------- + ind ec ty e1 e2 eta rs la zeta rc ct ca ln mi sfi e +------------------------------------------------------------------------------- + 1 S 2 S * * 3.683E+01 6 0.00 * * * + - - - - 5.309E-02 9.207E+00 - - - 104 1 1 + - - - - 5.309E-02 1.228E+01 - - - 105 2 3 + - - - - 5.309E-02 1.534E+01 - - - 106 3 5 + 2 S 2 Cu * * 3.683E+01 6 0.00 * * * + - - - - 5.309E-02 9.207E+00 - - - 114 1 2 + - - - - 5.309E-02 1.228E+01 - - - 115 2 4 + - - - - 5.309E-02 1.534E+01 - - - 116 3 6 + - - - - 5.309E-02 1.841E+01 - - - 117 4 7 + 3 S 3 S S * * * * 3.683E+01 6 0.00 * * * * + - - - - - 4.388E-04 0.000E+00 -1 1.0 - - - 162 1 8 1 + - - - - - 4.388E-04 0.000E+00 1 1.0 - - - 163 2 11 0 + - - - - - 4.388E-04 0.000E+00 -1 6.0 - - - 164 3 14 0 + - - - - - 4.388E-04 0.000E+00 1 6.0 - - - 165 4 17 0 + - - - - - 1.084E-03 0.000E+00 -1 1.0 - - - 158 5 20 1 + - - - - - 1.084E-03 0.000E+00 1 1.0 - - - 159 6 23 0 + - - - - - 1.084E-03 0.000E+00 -1 6.0 - - - 160 7 26 0 + - - - - - 1.084E-03 0.000E+00 1 6.0 - - - 161 8 29 0 + - - - - - 5.898E-03 0.000E+00 -1 1.0 - - - 154 9 32 1 + - - - - - 5.898E-03 0.000E+00 1 1.0 - - - 155 10 34 0 + - - - - - 5.898E-03 0.000E+00 1 6.0 - - - 157 11 37 0 + 4 S 3 S Cu * * * * 3.683E+01 6 0.00 * * * * + - - - - - 4.388E-04 0.000E+00 -1 1.0 - - - 175 1 9 1 + - - - - - 4.388E-04 0.000E+00 1 1.0 - - - 176 2 12 0 + - - - - - 4.388E-04 0.000E+00 -1 6.0 - - - 177 3 15 0 + - - - - - 4.388E-04 0.000E+00 1 6.0 - - - 178 4 18 0 + - - - - - 1.084E-03 0.000E+00 -1 1.0 - - - 171 5 21 1 + - - - - - 1.084E-03 0.000E+00 1 1.0 - - - 172 6 24 0 + - - - - - 1.084E-03 0.000E+00 -1 6.0 - - - 173 7 27 0 + - - - - - 1.084E-03 0.000E+00 1 6.0 - - - 174 8 30 0 + - - - - - 5.898E-03 0.000E+00 -1 1.0 - - - 167 9 33 1 + - - - - - 5.898E-03 0.000E+00 1 1.0 - - - 168 10 35 0 + - - - - - 5.898E-03 0.000E+00 1 6.0 - - - 170 11 38 0 + 5 S 3 Cu Cu * * * * 3.683E+01 6 0.00 * * * * + - - - - - 4.388E-04 0.000E+00 -1 1.0 - - - 188 1 10 1 + - - - - - 4.388E-04 0.000E+00 1 1.0 - - - 189 2 13 0 + - - - - - 4.388E-04 0.000E+00 -1 6.0 - - - 190 3 16 0 + - - - - - 4.388E-04 0.000E+00 1 6.0 - - - 191 4 19 0 + - - - - - 1.084E-03 0.000E+00 -1 1.0 - - - 184 5 22 1 + - - - - - 1.084E-03 0.000E+00 1 1.0 - - - 185 6 25 0 + - - - - - 1.084E-03 0.000E+00 -1 6.0 - - - 186 7 28 0 + - - - - - 1.084E-03 0.000E+00 1 6.0 - - - 187 8 31 0 + - - - - - 5.898E-03 0.000E+00 1 1.0 - - - 181 9 36 1 + 6 S 9 S S * * * * 3.683E+01 6 0.00 * * * * + - - - - - 4.388E-04 0.000E+00 -1 1.0 - - - 250 1 39 1 + - - - - - 4.388E-04 0.000E+00 1 1.0 - - - 251 2 42 0 + - - - - - 4.388E-04 0.000E+00 -1 6.0 - - - 252 3 45 0 + - - - - - 4.388E-04 0.000E+00 1 6.0 - - - 253 4 48 0 + - - - - - 1.084E-03 0.000E+00 -1 1.0 - - - 246 5 51 1 + - - - - - 1.084E-03 0.000E+00 1 1.0 - - - 247 6 54 0 + - - - - - 1.084E-03 0.000E+00 -1 6.0 - - - 248 7 57 0 + - - - - - 1.084E-03 0.000E+00 1 6.0 - - - 249 8 60 0 + - - - - - 5.898E-03 0.000E+00 -1 1.0 - - - 242 9 63 1 + - - - - - 5.898E-03 0.000E+00 1 1.0 - - - 243 10 66 0 + - - - - - 5.898E-03 0.000E+00 1 6.0 - - - 245 11 70 0 + 7 S 9 S Cu * * * * 3.683E+01 6 0.00 * * * * + - - - - - 4.388E-04 0.000E+00 -1 1.0 - - - 263 1 40 1 + - - - - - 4.388E-04 0.000E+00 1 1.0 - - - 264 2 43 0 + - - - - - 4.388E-04 0.000E+00 -1 6.0 - - - 265 3 46 0 + - - - - - 4.388E-04 0.000E+00 1 6.0 - - - 266 4 49 0 + - - - - - 1.084E-03 0.000E+00 -1 1.0 - - - 259 5 52 1 + - - - - - 1.084E-03 0.000E+00 1 1.0 - - - 260 6 55 0 + - - - - - 1.084E-03 0.000E+00 -1 6.0 - - - 261 7 58 0 + - - - - - 1.084E-03 0.000E+00 1 6.0 - - - 262 8 61 0 + - - - - - 5.898E-03 0.000E+00 -1 1.0 - - - 255 9 64 1 + - - - - - 5.898E-03 0.000E+00 1 1.0 - - - 256 10 67 0 + - - - - - 5.898E-03 0.000E+00 -1 6.0 - - - 257 11 69 0 + - - - - - 5.898E-03 0.000E+00 1 6.0 - - - 258 12 71 0 + 8 S 9 Cu Cu * * * * 3.683E+01 6 0.00 * * * * + - - - - - 4.388E-04 0.000E+00 -1 1.0 - - - 276 1 41 1 + - - - - - 4.388E-04 0.000E+00 1 1.0 - - - 277 2 44 0 + - - - - - 4.388E-04 0.000E+00 -1 6.0 - - - 278 3 47 0 + - - - - - 4.388E-04 0.000E+00 1 6.0 - - - 279 4 50 0 + - - - - - 1.084E-03 0.000E+00 -1 1.0 - - - 272 5 53 1 + - - - - - 1.084E-03 0.000E+00 1 1.0 - - - 273 6 56 0 + - - - - - 1.084E-03 0.000E+00 -1 6.0 - - - 274 7 59 0 + - - - - - 1.084E-03 0.000E+00 1 6.0 - - - 275 8 62 0 + - - - - - 5.898E-03 0.000E+00 -1 1.0 - - - 268 9 65 1 + - - - - - 5.898E-03 0.000E+00 1 1.0 - - - 269 10 68 0 + - - - - - 5.898E-03 0.000E+00 1 6.0 - - - 271 11 72 0 +------------------------------------------------------------------------------- +Short range atomic symmetry function groups element Cu : +------------------------------------------------------------------------------- + ind ec ty e1 e2 eta rs la zeta rc ct ca ln mi sfi e +------------------------------------------------------------------------------- + 1 Cu 2 S * * 3.683E+01 6 0.00 * * * + - - - - 5.309E-02 9.207E+00 - - - 125 1 1 + - - - - 5.309E-02 1.228E+01 - - - 126 2 2 + - - - - 5.309E-02 1.534E+01 - - - 127 3 4 + - - - - 5.309E-02 1.841E+01 - - - 128 4 6 + - - - - 5.309E-02 2.455E+01 - - - 130 5 8 + - - - - 5.309E-02 3.069E+01 - - - 132 6 9 + 2 Cu 2 Cu * * 3.683E+01 6 0.00 * * * + - - - - 5.309E-02 1.228E+01 - - - 136 1 3 + - - - - 5.309E-02 1.534E+01 - - - 137 2 5 + - - - - 5.309E-02 1.841E+01 - - - 138 3 7 + 3 Cu 3 S S * * * * 3.683E+01 6 0.00 * * * * + - - - - - 4.388E-04 0.000E+00 -1 1.0 - - - 202 1 10 1 + - - - - - 4.388E-04 0.000E+00 1 1.0 - - - 203 2 13 0 + - - - - - 4.388E-04 0.000E+00 -1 6.0 - - - 204 3 16 0 + - - - - - 4.388E-04 0.000E+00 1 6.0 - - - 205 4 18 0 + - - - - - 1.084E-03 0.000E+00 -1 1.0 - - - 198 5 21 1 + - - - - - 1.084E-03 0.000E+00 1 1.0 - - - 199 6 24 0 + - - - - - 1.084E-03 0.000E+00 -1 6.0 - - - 200 7 27 0 + - - - - - 1.084E-03 0.000E+00 1 6.0 - - - 201 8 29 0 + - - - - - 5.898E-03 0.000E+00 -1 1.0 - - - 194 9 32 1 + - - - - - 5.898E-03 0.000E+00 1 1.0 - - - 195 10 33 0 + - - - - - 5.898E-03 0.000E+00 1 6.0 - - - 197 11 34 0 + 4 Cu 3 S Cu * * * * 3.683E+01 6 0.00 * * * * + - - - - - 4.388E-04 0.000E+00 -1 1.0 - - - 215 1 11 1 + - - - - - 4.388E-04 0.000E+00 1 1.0 - - - 216 2 14 0 + - - - - - 4.388E-04 0.000E+00 1 6.0 - - - 218 3 19 0 + - - - - - 1.084E-03 0.000E+00 -1 1.0 - - - 211 4 22 1 + - - - - - 1.084E-03 0.000E+00 1 1.0 - - - 212 5 25 0 + - - - - - 1.084E-03 0.000E+00 1 6.0 - - - 214 6 30 0 + 5 Cu 3 Cu Cu * * * * 3.683E+01 6 0.00 * * * * + - - - - - 4.388E-04 0.000E+00 -1 1.0 - - - 228 1 12 1 + - - - - - 4.388E-04 0.000E+00 1 1.0 - - - 229 2 15 0 + - - - - - 4.388E-04 0.000E+00 -1 6.0 - - - 230 3 17 0 + - - - - - 4.388E-04 0.000E+00 1 6.0 - - - 231 4 20 0 + - - - - - 1.084E-03 0.000E+00 -1 1.0 - - - 224 5 23 1 + - - - - - 1.084E-03 0.000E+00 1 1.0 - - - 225 6 26 0 + - - - - - 1.084E-03 0.000E+00 -1 6.0 - - - 226 7 28 0 + - - - - - 1.084E-03 0.000E+00 1 6.0 - - - 227 8 31 0 + 6 Cu 9 S S * * * * 3.683E+01 6 0.00 * * * * + - - - - - 4.388E-04 0.000E+00 -1 1.0 - - - 290 1 35 1 + - - - - - 4.388E-04 0.000E+00 1 1.0 - - - 291 2 38 0 + - - - - - 4.388E-04 0.000E+00 -1 6.0 - - - 292 3 41 0 + - - - - - 4.388E-04 0.000E+00 1 6.0 - - - 293 4 44 0 + - - - - - 1.084E-03 0.000E+00 -1 1.0 - - - 286 5 47 1 + - - - - - 1.084E-03 0.000E+00 1 1.0 - - - 287 6 50 0 + - - - - - 1.084E-03 0.000E+00 -1 6.0 - - - 288 7 53 0 + - - - - - 1.084E-03 0.000E+00 1 6.0 - - - 289 8 56 0 + - - - - - 5.898E-03 0.000E+00 -1 1.0 - - - 282 9 59 1 + - - - - - 5.898E-03 0.000E+00 1 1.0 - - - 283 10 62 0 + - - - - - 5.898E-03 0.000E+00 1 6.0 - - - 285 11 65 0 + 7 Cu 9 S Cu * * * * 3.683E+01 6 0.00 * * * * + - - - - - 4.388E-04 0.000E+00 -1 1.0 - - - 303 1 36 1 + - - - - - 4.388E-04 0.000E+00 1 1.0 - - - 304 2 39 0 + - - - - - 4.388E-04 0.000E+00 -1 6.0 - - - 305 3 42 0 + - - - - - 4.388E-04 0.000E+00 1 6.0 - - - 306 4 45 0 + - - - - - 1.084E-03 0.000E+00 -1 1.0 - - - 299 5 48 1 + - - - - - 1.084E-03 0.000E+00 1 1.0 - - - 300 6 51 0 + - - - - - 1.084E-03 0.000E+00 -1 6.0 - - - 301 7 54 0 + - - - - - 1.084E-03 0.000E+00 1 6.0 - - - 302 8 57 0 + - - - - - 5.898E-03 0.000E+00 -1 1.0 - - - 295 9 60 1 + - - - - - 5.898E-03 0.000E+00 1 1.0 - - - 296 10 63 0 + - - - - - 5.898E-03 0.000E+00 1 6.0 - - - 298 11 66 0 + 8 Cu 9 Cu Cu * * * * 3.683E+01 6 0.00 * * * * + - - - - - 4.388E-04 0.000E+00 -1 1.0 - - - 316 1 37 1 + - - - - - 4.388E-04 0.000E+00 1 1.0 - - - 317 2 40 0 + - - - - - 4.388E-04 0.000E+00 -1 6.0 - - - 318 3 43 0 + - - - - - 4.388E-04 0.000E+00 1 6.0 - - - 319 4 46 0 + - - - - - 1.084E-03 0.000E+00 -1 1.0 - - - 312 5 49 1 + - - - - - 1.084E-03 0.000E+00 1 1.0 - - - 313 6 52 0 + - - - - - 1.084E-03 0.000E+00 -1 6.0 - - - 314 7 55 0 + - - - - - 1.084E-03 0.000E+00 1 6.0 - - - 315 8 58 0 + - - - - - 5.898E-03 0.000E+00 -1 1.0 - - - 308 9 61 1 + - - - - - 5.898E-03 0.000E+00 1 1.0 - - - 309 10 64 0 +------------------------------------------------------------------------------- +******************************************************************************* + +*** SETUP: NEURAL NETWORKS **************************************************** + +Normalize neurons (all elements): 0 +------------------------------------------------------------------------------- +Atomic short range NN for element S : +Number of weights : 2450 +Number of biases : 51 +Number of connections: 2501 +Architecture 72 25 25 1 +------------------------------------------------------------------------------- + 1 G p p l + 2 G p p + 3 G p p + 4 G p p + 5 G p p + 6 G p p + 7 G p p + 8 G p p + 9 G p p + 10 G p p + 11 G p p + 12 G p p + 13 G p p + 14 G p p + 15 G p p + 16 G p p + 17 G p p + 18 G p p + 19 G p p + 20 G p p + 21 G p p + 22 G p p + 23 G p p + 24 G p p + 25 G p p + 26 G + 27 G + 28 G + 29 G + 30 G + 31 G + 32 G + 33 G + 34 G + 35 G + 36 G + 37 G + 38 G + 39 G + 40 G + 41 G + 42 G + 43 G + 44 G + 45 G + 46 G + 47 G + 48 G + 49 G + 50 G + 51 G + 52 G + 53 G + 54 G + 55 G + 56 G + 57 G + 58 G + 59 G + 60 G + 61 G + 62 G + 63 G + 64 G + 65 G + 66 G + 67 G + 68 G + 69 G + 70 G + 71 G + 72 G +------------------------------------------------------------------------------- +Atomic short range NN for element Cu : +Number of weights : 2300 +Number of biases : 51 +Number of connections: 2351 +Architecture 66 25 25 1 +------------------------------------------------------------------------------- + 1 G p p l + 2 G p p + 3 G p p + 4 G p p + 5 G p p + 6 G p p + 7 G p p + 8 G p p + 9 G p p + 10 G p p + 11 G p p + 12 G p p + 13 G p p + 14 G p p + 15 G p p + 16 G p p + 17 G p p + 18 G p p + 19 G p p + 20 G p p + 21 G p p + 22 G p p + 23 G p p + 24 G p p + 25 G p p + 26 G + 27 G + 28 G + 29 G + 30 G + 31 G + 32 G + 33 G + 34 G + 35 G + 36 G + 37 G + 38 G + 39 G + 40 G + 41 G + 42 G + 43 G + 44 G + 45 G + 46 G + 47 G + 48 G + 49 G + 50 G + 51 G + 52 G + 53 G + 54 G + 55 G + 56 G + 57 G + 58 G + 59 G + 60 G + 61 G + 62 G + 63 G + 64 G + 65 G + 66 G +------------------------------------------------------------------------------- +******************************************************************************* + +*** SETUP: SYMMETRY FUNCTION SCALING ****************************************** + +Equal scaling type for all symmetry functions: +Scaling type::ST_SCALESIGMA (4) +Gs = Smin + (Smax - Smin) * (G - Gmean) / Gsigma +Smin = 0.000000 +Smax = 1.000000 +Symmetry function scaling statistics from file: scaling.data +------------------------------------------------------------------------------- + +Abbreviations: +-------------- +ind ..... Symmetry function index. +min ..... Minimum symmetry function value. +max ..... Maximum symmetry function value. +mean .... Mean symmetry function value. +sigma ... Standard deviation of symmetry function values. +sf ...... Scaling factor for derivatives. +Smin .... Desired minimum scaled symmetry function value. +Smax .... Desired maximum scaled symmetry function value. +t ....... Scaling type. + +Scaling data for symmetry functions element S : +------------------------------------------------------------------------------- + ind min max mean sigma sf Smin Smax t +------------------------------------------------------------------------------- + 1 9.17E-08 7.06E-01 2.24E-02 9.64E-02 1.04E+01 0.00 1.00 4 + 2 2.64E-01 2.47E+00 1.04E+00 1.94E-01 5.15E+00 0.00 1.00 4 + 3 1.55E-05 1.42E+00 5.53E-02 2.15E-01 4.65E+00 0.00 1.00 4 + 4 1.41E+00 4.74E+00 3.10E+00 3.59E-01 2.79E+00 0.00 1.00 4 + 5 9.80E-04 1.95E+00 1.14E-01 2.29E-01 4.37E+00 0.00 1.00 4 + 6 2.22E+00 6.07E+00 3.88E+00 3.93E-01 2.54E+00 0.00 1.00 4 + 7 1.03E+00 5.14E+00 2.58E+00 4.38E-01 2.28E+00 0.00 1.00 4 + 8 4.85E-03 3.91E-01 4.76E-02 2.78E-02 3.60E+01 0.00 1.00 4 + 9 9.32E-02 2.83E+00 6.02E-01 3.19E-01 3.13E+00 0.00 1.00 4 + 10 6.72E-01 4.49E+00 2.20E+00 4.15E-01 2.41E+00 0.00 1.00 4 + 11 2.21E-02 8.66E-01 1.41E-01 7.58E-02 1.32E+01 0.00 1.00 4 + 12 8.42E-01 7.07E+00 2.90E+00 7.31E-01 1.37E+00 0.00 1.00 4 + 13 1.45E+00 9.65E+00 4.37E+00 8.38E-01 1.19E+00 0.00 1.00 4 + 14 2.43E-06 5.30E-02 2.81E-04 1.65E-03 6.05E+02 0.00 1.00 4 + 15 4.38E-04 3.34E-01 1.51E-02 3.64E-02 2.75E+01 0.00 1.00 4 + 16 1.87E-02 5.31E-01 1.93E-01 5.38E-02 1.86E+01 0.00 1.00 4 + 17 5.64E-03 2.71E-01 3.62E-02 2.22E-02 4.50E+01 0.00 1.00 4 + 18 5.82E-01 3.04E+00 1.54E+00 2.90E-01 3.45E+00 0.00 1.00 4 + 19 3.55E-01 2.89E+00 1.25E+00 2.61E-01 3.84E+00 0.00 1.00 4 + 20 1.31E-03 2.10E-01 1.65E-02 1.62E-02 6.18E+01 0.00 1.00 4 + 21 3.36E-02 1.60E+00 2.67E-01 1.92E-01 5.22E+00 0.00 1.00 4 + 22 3.53E-01 2.60E+00 1.20E+00 2.39E-01 4.19E+00 0.00 1.00 4 + 23 5.63E-03 4.83E-01 4.87E-02 4.56E-02 2.19E+01 0.00 1.00 4 + 24 3.56E-01 3.94E+00 1.35E+00 4.31E-01 2.32E+00 0.00 1.00 4 + 25 7.14E-01 5.41E+00 2.34E+00 4.75E-01 2.11E+00 0.00 1.00 4 + 26 6.03E-07 2.43E-02 1.04E-04 6.95E-04 1.44E+03 0.00 1.00 4 + 27 1.42E-04 1.88E-01 6.73E-03 1.89E-02 5.30E+01 0.00 1.00 4 + 28 7.67E-03 2.89E-01 9.68E-02 2.86E-02 3.50E+01 0.00 1.00 4 + 29 1.46E-03 1.28E-01 1.25E-02 1.22E-02 8.20E+01 0.00 1.00 4 + 30 2.43E-01 1.58E+00 7.31E-01 1.60E-01 6.24E+00 0.00 1.00 4 + 31 1.57E-01 1.50E+00 6.22E-01 1.39E-01 7.21E+00 0.00 1.00 4 + 32 8.03E-08 9.10E-03 1.18E-04 7.29E-04 1.37E+03 0.00 1.00 4 + 33 3.84E-05 4.69E-02 2.29E-03 6.35E-03 1.57E+02 0.00 1.00 4 + 34 2.51E-07 2.66E-02 3.52E-04 2.18E-03 4.59E+02 0.00 1.00 4 + 35 7.82E-04 1.21E-01 1.02E-02 1.56E-02 6.43E+01 0.00 1.00 4 + 36 6.08E-03 1.52E-01 4.53E-02 1.44E-02 6.93E+01 0.00 1.00 4 + 37 6.52E-08 6.90E-03 8.45E-05 5.18E-04 1.93E+03 0.00 1.00 4 + 38 5.10E-04 3.38E-02 5.05E-03 4.24E-03 2.36E+02 0.00 1.00 4 + 39 3.01E-01 3.92E+00 1.62E+00 3.61E-01 2.77E+00 0.00 1.00 4 + 40 2.92E+00 2.10E+01 1.07E+01 1.84E+00 5.42E-01 0.00 1.00 4 + 41 5.83E+00 3.32E+01 1.69E+01 2.84E+00 3.52E-01 0.00 1.00 4 + 42 2.90E-01 3.42E+00 1.35E+00 2.98E-01 3.35E+00 0.00 1.00 4 + 43 3.32E+00 2.00E+01 1.05E+01 1.84E+00 5.45E-01 0.00 1.00 4 + 44 5.60E+00 2.95E+01 1.47E+01 2.43E+00 4.11E-01 0.00 1.00 4 + 45 7.32E-02 1.42E+00 4.62E-01 1.06E-01 9.43E+00 0.00 1.00 4 + 46 7.44E-01 6.16E+00 3.09E+00 5.27E-01 1.90E+00 0.00 1.00 4 + 47 1.03E+00 9.55E+00 4.66E+00 8.82E-01 1.13E+00 0.00 1.00 4 + 48 5.34E-02 6.08E-01 2.01E-01 4.75E-02 2.11E+01 0.00 1.00 4 + 49 1.10E+00 5.34E+00 2.92E+00 4.91E-01 2.04E+00 0.00 1.00 4 + 50 9.37E-01 6.05E+00 2.81E+00 5.09E-01 1.97E+00 0.00 1.00 4 + 51 1.14E-01 2.31E+00 7.57E-01 2.08E-01 4.80E+00 0.00 1.00 4 + 52 1.43E+00 1.33E+01 5.88E+00 1.22E+00 8.22E-01 0.00 1.00 4 + 53 3.55E+00 2.13E+01 1.09E+01 1.88E+00 5.32E-01 0.00 1.00 4 + 54 1.10E-01 2.08E+00 6.31E-01 1.75E-01 5.70E+00 0.00 1.00 4 + 55 1.65E+00 1.24E+01 5.77E+00 1.19E+00 8.38E-01 0.00 1.00 4 + 56 3.33E+00 1.87E+01 9.22E+00 1.58E+00 6.34E-01 0.00 1.00 4 + 57 2.75E-02 9.17E-01 2.15E-01 6.17E-02 1.62E+01 0.00 1.00 4 + 58 3.62E-01 3.89E+00 1.71E+00 3.48E-01 2.87E+00 0.00 1.00 4 + 59 5.66E-01 6.16E+00 2.96E+00 5.90E-01 1.69E+00 0.00 1.00 4 + 60 2.02E-02 3.35E-01 9.30E-02 2.76E-02 3.62E+01 0.00 1.00 4 + 61 5.54E-01 3.19E+00 1.59E+00 3.05E-01 3.28E+00 0.00 1.00 4 + 62 5.38E-01 3.63E+00 1.66E+00 3.14E-01 3.19E+00 0.00 1.00 4 + 63 9.67E-05 1.49E-01 4.32E-03 8.27E-03 1.21E+02 0.00 1.00 4 + 64 1.20E-02 1.13E+00 1.28E-01 1.34E-01 7.47E+00 0.00 1.00 4 + 65 2.08E-01 1.86E+00 8.23E-01 1.78E-01 5.60E+00 0.00 1.00 4 + 66 8.79E-05 1.26E-01 4.40E-03 1.18E-02 8.46E+01 0.00 1.00 4 + 67 1.34E-02 8.78E-01 1.18E-01 1.13E-01 8.81E+00 0.00 1.00 4 + 68 1.77E-01 1.43E+00 6.21E-01 1.29E-01 7.73E+00 0.00 1.00 4 + 69 2.86E-03 3.73E-01 3.77E-02 3.72E-02 2.69E+01 0.00 1.00 4 + 70 1.59E-05 2.60E-02 7.25E-04 2.49E-03 4.02E+02 0.00 1.00 4 + 71 4.72E-03 1.60E-01 2.88E-02 1.94E-02 5.15E+01 0.00 1.00 4 + 72 1.53E-02 1.93E-01 6.97E-02 1.78E-02 5.62E+01 0.00 1.00 4 +------------------------------------------------------------------------------- +Scaling data for symmetry functions element Cu : +------------------------------------------------------------------------------- + ind min max mean sigma sf Smin Smax t +------------------------------------------------------------------------------- + 1 2.47E-02 1.51E+00 5.19E-01 1.23E-01 8.13E+00 0.00 1.00 4 + 2 2.50E-01 2.69E+00 1.55E+00 2.29E-01 4.37E+00 0.00 1.00 4 + 3 1.86E-03 3.82E+00 1.12E+00 3.99E-01 2.50E+00 0.00 1.00 4 + 4 6.93E-01 3.94E+00 1.94E+00 2.80E-01 3.57E+00 0.00 1.00 4 + 5 5.22E-02 5.98E+00 2.79E+00 6.88E-01 1.45E+00 0.00 1.00 4 + 6 3.47E-01 2.81E+00 1.29E+00 2.50E-01 3.99E+00 0.00 1.00 4 + 7 5.67E-01 6.01E+00 3.40E+00 5.38E-01 1.86E+00 0.00 1.00 4 + 8 8.22E-02 2.16E+00 9.59E-01 2.21E-01 4.53E+00 0.00 1.00 4 + 9 9.75E-02 8.05E-01 3.96E-01 7.28E-02 1.37E+01 0.00 1.00 4 + 10 7.56E-02 1.22E+00 4.24E-01 1.10E-01 9.07E+00 0.00 1.00 4 + 11 3.86E-01 3.42E+00 1.54E+00 2.98E-01 3.35E+00 0.00 1.00 4 + 12 1.27E-01 3.34E+00 9.07E-01 3.08E-01 3.25E+00 0.00 1.00 4 + 13 3.58E-02 2.31E+00 4.52E-01 2.05E-01 4.87E+00 0.00 1.00 4 + 14 1.74E+00 9.19E+00 5.03E+00 7.70E-01 1.30E+00 0.00 1.00 4 + 15 5.61E-01 6.92E+00 2.56E+00 7.04E-01 1.42E+00 0.00 1.00 4 + 16 2.73E-03 2.67E-01 6.84E-02 1.84E-02 5.43E+01 0.00 1.00 4 + 17 1.50E-04 2.89E-01 3.24E-02 2.15E-02 4.66E+01 0.00 1.00 4 + 18 9.70E-03 7.00E-01 7.45E-02 9.21E-02 1.09E+01 0.00 1.00 4 + 19 7.56E-01 3.87E+00 2.13E+00 2.95E-01 3.39E+00 0.00 1.00 4 + 20 2.30E-01 2.24E+00 8.48E-01 2.20E-01 4.54E+00 0.00 1.00 4 + 21 3.17E-02 6.93E-01 2.02E-01 6.20E-02 1.61E+01 0.00 1.00 4 + 22 1.63E-01 1.90E+00 8.13E-01 1.70E-01 5.88E+00 0.00 1.00 4 + 23 4.36E-02 1.85E+00 4.34E-01 1.65E-01 6.07E+00 0.00 1.00 4 + 24 1.18E-02 1.33E+00 2.02E-01 1.24E-01 8.08E+00 0.00 1.00 4 + 25 9.56E-01 5.16E+00 2.73E+00 4.50E-01 2.22E+00 0.00 1.00 4 + 26 2.13E-01 3.76E+00 1.23E+00 3.89E-01 2.57E+00 0.00 1.00 4 + 27 1.08E-03 1.62E-01 3.44E-02 1.03E-02 9.67E+01 0.00 1.00 4 + 28 4.15E-05 1.36E-01 1.35E-02 9.43E-03 1.06E+02 0.00 1.00 4 + 29 2.98E-03 3.97E-01 3.29E-02 5.36E-02 1.87E+01 0.00 1.00 4 + 30 4.09E-01 2.15E+00 1.13E+00 1.66E-01 6.04E+00 0.00 1.00 4 + 31 8.77E-02 1.12E+00 3.97E-01 1.16E-01 8.62E+00 0.00 1.00 4 + 32 2.00E-05 1.76E-02 1.42E-03 1.36E-03 7.35E+02 0.00 1.00 4 + 33 5.27E-06 4.46E-02 1.71E-03 4.26E-03 2.35E+02 0.00 1.00 4 + 34 8.83E-07 1.21E-02 4.19E-04 1.52E-03 6.60E+02 0.00 1.00 4 + 35 1.27E+00 8.93E+00 4.26E+00 5.94E-01 1.68E+00 0.00 1.00 4 + 36 4.30E+00 2.47E+01 1.43E+01 1.97E+00 5.08E-01 0.00 1.00 4 + 37 2.97E+00 2.58E+01 1.18E+01 2.36E+00 4.23E-01 0.00 1.00 4 + 38 4.87E-01 6.92E+00 2.94E+00 5.04E-01 1.98E+00 0.00 1.00 4 + 39 4.73E+00 2.48E+01 1.42E+01 1.97E+00 5.07E-01 0.00 1.00 4 + 40 2.79E+00 2.29E+01 1.03E+01 2.05E+00 4.87E-01 0.00 1.00 4 + 41 5.20E-01 3.06E+00 1.19E+00 2.26E-01 4.43E+00 0.00 1.00 4 + 42 1.07E+00 7.23E+00 3.99E+00 5.81E-01 1.72E+00 0.00 1.00 4 + 43 8.46E-01 7.53E+00 3.40E+00 7.11E-01 1.41E+00 0.00 1.00 4 + 44 7.08E-02 1.30E+00 3.18E-01 1.36E-01 7.34E+00 0.00 1.00 4 + 45 1.37E+00 6.40E+00 3.75E+00 5.02E-01 1.99E+00 0.00 1.00 4 + 46 6.40E-01 4.72E+00 1.99E+00 4.28E-01 2.34E+00 0.00 1.00 4 + 47 8.65E-01 6.12E+00 2.74E+00 4.06E-01 2.47E+00 0.00 1.00 4 + 48 2.53E+00 1.58E+01 8.79E+00 1.28E+00 7.81E-01 0.00 1.00 4 + 49 1.57E+00 1.61E+01 6.94E+00 1.58E+00 6.35E-01 0.00 1.00 4 + 50 2.45E-01 4.57E+00 1.78E+00 3.33E-01 3.00E+00 0.00 1.00 4 + 51 2.84E+00 1.57E+01 8.71E+00 1.28E+00 7.82E-01 0.00 1.00 4 + 52 1.48E+00 1.41E+01 5.96E+00 1.34E+00 7.46E-01 0.00 1.00 4 + 53 2.95E-01 2.16E+00 7.69E-01 1.64E-01 6.08E+00 0.00 1.00 4 + 54 6.12E-01 4.74E+00 2.44E+00 3.84E-01 2.61E+00 0.00 1.00 4 + 55 4.30E-01 4.73E+00 2.01E+00 4.76E-01 2.10E+00 0.00 1.00 4 + 56 3.34E-02 8.33E-01 1.73E-01 8.80E-02 1.14E+01 0.00 1.00 4 + 57 8.27E-01 3.95E+00 2.25E+00 3.13E-01 3.20E+00 0.00 1.00 4 + 58 3.12E-01 2.77E+00 1.11E+00 2.63E-01 3.80E+00 0.00 1.00 4 + 59 2.66E-02 5.68E-01 2.09E-01 4.91E-02 2.04E+01 0.00 1.00 4 + 60 7.25E-02 1.10E+00 4.58E-01 1.03E-01 9.67E+00 0.00 1.00 4 + 61 5.93E-03 1.25E+00 2.45E-01 1.10E-01 9.09E+00 0.00 1.00 4 + 62 3.60E-03 3.91E-01 8.91E-02 3.19E-02 3.14E+01 0.00 1.00 4 + 63 7.25E-02 1.09E+00 4.46E-01 1.02E-01 9.84E+00 0.00 1.00 4 + 64 5.47E-03 9.86E-01 1.95E-01 8.68E-02 1.15E+01 0.00 1.00 4 + 65 1.74E-04 5.69E-02 3.93E-03 6.00E-03 1.67E+02 0.00 1.00 4 + 66 2.10E-02 2.27E-01 9.55E-02 2.06E-02 4.86E+01 0.00 1.00 4 +------------------------------------------------------------------------------- +******************************************************************************* + +*** SETUP: SYMMETRY FUNCTION STATISTICS *************************************** + +Equal symmetry function statistics for all elements. +Collect min/max/mean/sigma : 0 +Collect extrapolation warnings : 0 +Write extrapolation warnings immediately to stderr: 0 +Halt on any extrapolation warning : 0 +******************************************************************************* + +*** SETUP: RANDOM NUMBER GENERATOR ******************************************** + +Random number generator seed: 3 +Seed for rank 0: 3 +Seed for rank 1: 2365658986 +Seed for rank 2: 303761048 +Seed for rank 3: 3041471737 +Seed for rank 4: 3607553667 +Seed for rank 5: 1249426360 +Seed for rank 6: 521102280 +Seed for rank 7: 2193987840 +Seed for rank 8: 2445173525 +Seed for rank 9: 3835177981 +Seed for rank 10: 1877166739 +Seed for rank 11: 3849549514 +Seed for rank 12: 80522091 +Seed for rank 13: 539384825 +Seed for rank 14: 174507689 +Seed for rank 15: 890101386 +Seed for global RNG: 1064672149 +******************************************************************************* + +*** STRUCTURE DISTRIBUTION **************************************************** + +Reading configurations from data file: input.data. +Total number of structures: 3965 +Number of structures per processor: 247 (3) or 248 (13) +Distributed 3965 structures, 118368544 bytes (112.89 MiB) transferred. +Number of local structures: 247 +******************************************************************************* + +*** DEFINE TRAINING/TEST SETS ************************************************* + +Desired test set ratio : 0.100000 +Total number of energies : 3965 +Number of training energies : 3578 +Number of test energies : 387 +Number of training forces : 1545696 +Number of test forces : 167184 +Actual test set fraction : 0.097604 +******************************************************************************* + +*** WRITE TRAINING/TEST SETS ************************************************** + +Writing training/test set to files: + - train.data + - test.data +******************************************************************************* + +*** WEIGHT INITIALIZATION ***************************************************** + +Initial weights selected randomly in interval [-1.000000, 1.000000). +Weights modified accoring to Glorot Bengio scheme. +Biases set to zero. +******************************************************************************* + +*** SETUP: TRAINING *********************************************************** + +Forces will be used for training. +Force update weight: 1.00E+01 +Weight update via Kalman filter selected: updaterType::UT_KALMANFILTER (1) +Multi-stream Kalman filter training with non-blocking communication selected: ParallelMode::PM_MSEKFNB (2) +Number of streams : 16 +Stream of this processor: 0 +Combined updater for all elements selected: UpdateStrategy::US_COMBINED (0) +Number of weight updaters : 1 +Total fit parameters : 4852 +Selection mode starting with epoch 0: +Update candidates chosen randomly above RMSE threshold: SelectionMode::SM_THRESHOLD (2) +Energy threshold: 0.00 * RMSE(Energy) +Force threshold: 1.00 * RMSE(Force) +Maximum number of update candidate trials: 3 +Selection mode starting with epoch 10: +Update candidates selected according to error: SelectionMode::SM_SORT (1) +Selection mode starting with epoch 15: +Update candidates chosen randomly above RMSE threshold: SelectionMode::SM_THRESHOLD (2) +Energy threshold: 0.00 * RMSE(Energy) +Force threshold: 1.00 * RMSE(Force) +Maximum number of update candidate trials: 3 +------------------------------------------------------------------------------- +Symmetry function memory is reused (HIGH MEMORY USAGE!). +Training will be stopped after 40 epochs. +Energy comparison will be written every 1 epochs. +Force comparison will be written every 5 epochs. +Weights will be written every 1 epochs. +Neuron statistics will be written every 5 epochs. +Training log with update information will be written to: train-log.out. +------------------------------------------------------------------------------- +Fraction of energies used per epoch: 1.0000 +Fraction of forces used per epoch : 0.0232 +Projected energy updates per epoch : 224 ( 9.1%) +Projected forces updates per epoch : 2236 ( 90.9%) +Total projected updates per epoch : 2460 +Multi-stream training uses 16 energies/forces per weight update. +qtau is divided by number of projected updates per epoch. +etatau is divided by number of projected updates per epoch. +------------------------------------------------------------------------------- +Combined weight updater: +------------------------------------------------------------------------------- +KalmanType::KT_STANDARD (0) +sizeState = 4852 +sizeObservation = 16 +epsilon = 1.0000E-02 +q0 = 1.0000E-02 +qtau = 9.3575E-04 +qmin = 1.0000E-06 +eta0 = 1.0000E-02 +etatau = 9.3575E-04 +etamax = 1.0000E+00 +KalmanParallel::KP_NBCOMM (1) +OpenMP threads used: 1 +------------------------------------------------------------------------------- +******************************************************************************* + +*** CALCULATE NEIGHBOR LISTS ************************************************** + +Calculating neighbor lists for all structures. +Cutoff radius for neighbor lists: 36.826159 +******************************************************************************* + +*** TRAINING LOOP ************************************************************* + +The training loop output covers different RMSEs, update and +timing information. The following quantities are organized +according to the matrix scheme below: +------------------------------------------------------------------- +ep ............ Epoch. +Etrain_phys ... RMSE of training energies per atom (p. u.). +Etest_phys .... RMSE of test energies per atom (p. u.). +Etrain_int .... RMSE of training energies per atom (i. u.). +Etest_int ..... RMSE of test energies per atom (i. u.). +Ftrain_phys ... RMSE of training forces (p. u.). +Ftest_phys .... RMSE of test forces (p. u.). +Ftrain_int .... RMSE of training forces (i. u.). +Ftest_int ..... RMSE of test forces (i. u.). +E_count ....... Number of energy updates. +F_count ....... Number of force updates. +count ......... Total number of updates. +t_train ....... Time for training (seconds). +t_rmse ........ Time for RMSE calculation (seconds). +t_epoch ....... Total time for this epoch (seconds). +t_tot ......... Total time for all epochs (seconds). +Abbreviations: + p. u. = physical units. + i. u. = internal units. +Note: RMSEs in internal units (columns 5 + 6) are only present + if data set normalization is used. +------------------------------------------------------------------- + 1 2 3 4 5 6 +energy ep Etrain_phys Etest_phys Etrain_int Etest_int +forces ep Ftrain_phys Ftest_phys Ftrain_int Ftest_int +update ep E_count F_count count +timing ep t_train t_rmse t_epoch t_tot +------------------------------------------------------------------- +ENERGY 0 1.91455E+00 1.85460E+00 1.41468E+01 1.37038E+01 +FORCES 0 3.95765E+00 3.81821E+00 4.76457E+00 4.59669E+00 +TIMING 0 0.00 36.72 36.84 36.84 +------ +ENERGY 1 4.89186E-03 4.44070E-03 3.61464E-02 3.28127E-02 +FORCES 1 9.00338E-02 7.98956E-02 1.08390E-01 9.61853E-02 +UPDATE 1 223 2198 2421 +TIMING 1 591.73 2.88 594.74 631.57 +------ +ENERGY 2 8.14646E-03 7.83106E-03 6.01949E-02 5.78643E-02 +FORCES 2 8.33764E-02 7.53830E-02 1.00376E-01 9.07526E-02 +UPDATE 2 223 2205 2428 +TIMING 2 581.29 2.88 584.28 1215.86 +------ +ENERGY 3 1.46929E-03 1.41092E-03 1.08567E-02 1.04254E-02 +FORCES 3 7.14048E-02 6.44540E-02 8.59633E-02 7.75953E-02 +UPDATE 3 223 2304 2527 +TIMING 3 606.13 2.87 609.11 1824.97 +------ +ENERGY 4 1.19764E-03 1.16880E-03 8.84947E-03 8.63635E-03 +FORCES 4 6.50925E-02 5.92062E-02 7.83639E-02 7.12775E-02 +UPDATE 4 223 2263 2486 +TIMING 4 594.00 2.86 596.98 2421.95 +------ +ENERGY 5 3.46244E-03 3.20340E-03 2.55843E-02 2.36702E-02 +FORCES 5 6.32945E-02 5.82054E-02 7.61994E-02 7.00727E-02 +UPDATE 5 223 2168 2391 +TIMING 5 569.04 3.66 572.82 2994.77 +------ +ENERGY 6 1.35889E-03 1.30765E-03 1.00410E-02 9.66235E-03 +FORCES 6 6.01682E-02 5.59752E-02 7.24357E-02 6.73878E-02 +UPDATE 6 223 2222 2445 +TIMING 6 582.19 2.88 585.18 3579.95 +------ +ENERGY 7 1.10132E-03 1.06999E-03 8.13778E-03 7.90622E-03 +FORCES 7 6.09336E-02 5.61479E-02 7.33572E-02 6.75957E-02 +UPDATE 7 223 2220 2443 +TIMING 7 580.57 2.88 583.56 4163.52 +------ +ENERGY 8 1.32085E-03 1.32122E-03 9.75985E-03 9.76257E-03 +FORCES 8 6.04221E-02 5.57148E-02 7.27413E-02 6.70743E-02 +UPDATE 8 223 2177 2400 +TIMING 8 570.35 2.87 573.33 4736.85 +------ +ENERGY 9 1.21040E-03 1.20911E-03 8.94372E-03 8.93418E-03 +FORCES 9 6.07639E-02 5.61795E-02 7.31529E-02 6.76337E-02 +UPDATE 9 223 2219 2442 +TIMING 9 580.68 2.86 583.68 5320.52 +------ +INFO Switching selection mode to SM_SORT (1). +ENERGY 10 1.58579E-03 1.73841E-03 1.17175E-02 1.28453E-02 +FORCES 10 6.52223E-02 6.36152E-02 7.85202E-02 7.65855E-02 +UPDATE 10 223 2275 2498 +TIMING 10 540.55 3.95 544.63 5865.15 +------ +ENERGY 11 1.71933E-03 1.52765E-03 1.27043E-02 1.12880E-02 +FORCES 11 6.73072E-02 6.52751E-02 8.10303E-02 7.85838E-02 +UPDATE 11 223 2227 2450 +TIMING 11 530.01 3.05 533.20 6398.36 +------ +ENERGY 12 1.91272E-03 2.18165E-03 1.41332E-02 1.61204E-02 +FORCES 12 7.01522E-02 6.84824E-02 8.44553E-02 8.24450E-02 +UPDATE 12 223 2267 2490 +TIMING 12 539.23 3.06 542.42 6940.78 +------ +ENERGY 13 2.44192E-03 2.27489E-03 1.80435E-02 1.68094E-02 +FORCES 13 6.86417E-02 6.70474E-02 8.26368E-02 8.07175E-02 +UPDATE 13 223 2294 2517 +TIMING 13 545.08 3.01 548.22 7489.00 +------ +ENERGY 14 2.26249E-03 2.34073E-03 1.67177E-02 1.72959E-02 +FORCES 14 6.90512E-02 6.75645E-02 8.31298E-02 8.13399E-02 +UPDATE 14 223 2288 2511 +TIMING 14 543.79 3.02 546.93 8035.93 +------ +INFO Switching selection mode to SM_THRESHOLD (2). +ENERGY 15 1.06025E-03 1.07406E-03 7.83427E-03 7.93633E-03 +FORCES 15 5.73058E-02 5.50161E-02 6.89896E-02 6.62331E-02 +UPDATE 15 223 2238 2461 +TIMING 15 587.56 3.80 591.48 8627.41 +------ +ENERGY 16 1.37488E-03 1.35568E-03 1.01591E-02 1.00172E-02 +FORCES 16 5.58823E-02 5.42190E-02 6.72759E-02 6.52735E-02 +UPDATE 16 223 2143 2366 +TIMING 16 560.83 2.88 563.83 9191.23 +------ +ENERGY 17 1.27424E-03 1.31414E-03 9.41548E-03 9.71029E-03 +FORCES 17 5.58550E-02 5.41179E-02 6.72430E-02 6.51518E-02 +UPDATE 17 223 2203 2426 +TIMING 17 575.49 2.91 578.52 9769.76 +------ +ENERGY 18 1.28910E-03 1.30698E-03 9.52530E-03 9.65742E-03 +FORCES 18 5.56228E-02 5.38312E-02 6.69636E-02 6.48066E-02 +UPDATE 18 223 2200 2423 +TIMING 18 574.57 2.86 577.55 10347.30 +------ +ENERGY 19 1.12363E-03 1.14564E-03 8.30256E-03 8.46527E-03 +FORCES 19 5.62287E-02 5.43167E-02 6.76930E-02 6.53912E-02 +UPDATE 19 223 2220 2443 +TIMING 19 578.92 2.92 581.96 10929.26 +------ +ENERGY 20 1.47923E-03 1.47152E-03 1.09301E-02 1.08732E-02 +FORCES 20 5.54920E-02 5.36308E-02 6.68061E-02 6.45654E-02 +UPDATE 20 223 2273 2496 +TIMING 20 591.90 3.68 595.70 11524.96 +------ +ENERGY 21 1.11350E-03 1.16066E-03 8.22774E-03 8.57618E-03 +FORCES 21 5.66581E-02 5.41310E-02 6.82100E-02 6.51675E-02 +UPDATE 21 223 2273 2496 +TIMING 21 592.28 2.89 595.29 12120.25 +------ +ENERGY 22 1.12267E-03 1.14775E-03 8.29551E-03 8.48081E-03 +FORCES 22 5.58592E-02 5.37209E-02 6.72481E-02 6.46739E-02 +UPDATE 22 223 2249 2472 +TIMING 22 586.16 2.92 589.20 12709.45 +------ +ENERGY 23 1.26418E-03 1.27163E-03 9.34117E-03 9.39615E-03 +FORCES 23 5.56921E-02 5.34196E-02 6.70469E-02 6.43111E-02 +UPDATE 23 223 2228 2451 +TIMING 23 581.39 2.87 584.38 13293.83 +------ +ENERGY 24 1.25106E-03 1.25941E-03 9.24418E-03 9.30589E-03 +FORCES 24 5.54962E-02 5.34614E-02 6.68111E-02 6.43615E-02 +UPDATE 24 223 2237 2460 +TIMING 24 583.31 2.99 586.42 13880.25 +------ +ENERGY 25 1.31547E-03 1.31167E-03 9.72012E-03 9.69202E-03 +FORCES 25 5.55124E-02 5.35109E-02 6.68307E-02 6.44210E-02 +UPDATE 25 223 2204 2427 +TIMING 25 574.94 3.69 578.74 14458.99 +------ +ENERGY 26 1.05830E-03 1.07179E-03 7.81984E-03 7.91958E-03 +FORCES 26 5.53964E-02 5.33895E-02 6.66909E-02 6.42749E-02 +UPDATE 26 223 2235 2458 +TIMING 26 583.34 2.92 586.38 15045.38 +------ +ENERGY 27 1.06478E-03 1.07289E-03 7.86772E-03 7.92768E-03 +FORCES 27 5.57830E-02 5.35759E-02 6.71564E-02 6.44993E-02 +UPDATE 27 223 2185 2408 +TIMING 27 571.02 2.91 574.05 15619.42 +------ +ENERGY 28 1.11424E-03 1.15456E-03 8.23318E-03 8.53116E-03 +FORCES 28 5.61240E-02 5.38066E-02 6.75669E-02 6.47770E-02 +UPDATE 28 223 2226 2449 +TIMING 28 580.99 2.92 584.02 16203.45 +------ +ENERGY 29 1.19805E-03 1.25617E-03 8.85250E-03 9.28192E-03 +FORCES 29 5.56368E-02 5.33399E-02 6.69803E-02 6.42151E-02 +UPDATE 29 223 2177 2400 +TIMING 29 569.07 2.93 572.12 16775.57 +------ +ENERGY 30 1.32401E-03 1.23619E-03 9.78320E-03 9.13429E-03 +FORCES 30 5.51757E-02 5.33361E-02 6.64253E-02 6.42106E-02 +UPDATE 30 223 2250 2473 +TIMING 30 586.74 3.70 590.56 17366.13 +------ +ENERGY 31 1.21832E-03 1.31752E-03 9.00229E-03 9.73525E-03 +FORCES 31 5.54089E-02 5.34993E-02 6.67060E-02 6.44070E-02 +UPDATE 31 223 2223 2446 +TIMING 31 579.31 2.92 582.35 17948.48 +------ diff --git a/examples/interface-LAMMPS/Cu2S_PBE_external/nnp-data/scaling.data b/examples/interface-LAMMPS/Cu2S_PBE_external/nnp-data/scaling.data new file mode 100644 index 000000000..55e6be544 --- /dev/null +++ b/examples/interface-LAMMPS/Cu2S_PBE_external/nnp-data/scaling.data @@ -0,0 +1,153 @@ +################################################################################ +# Symmetry function scaling data. +################################################################################ +# Col Name Description +################################################################################ +# 1 e_index Element index. +# 2 sf_index Symmetry function index. +# 3 sf_min Symmetry function minimum. +# 4 sf_max Symmetry function maximum. +# 5 sf_mean Symmetry function mean. +# 6 sf_sigma Symmetry function sigma. +######################################################################################################################### +# 1 2 3 4 5 6 +# e_index sf_index sf_min sf_max sf_mean sf_sigma +######################################################################################################################### + 1 1 9.1739161189824411E-08 7.0593095050533450E-01 2.2372649929284196E-02 9.6379208796011293E-02 + 1 2 2.6433999906765265E-01 2.4749666370750676E+00 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+################################################################################ +# Neural network connection values (weights and biases). +################################################################################ +# Col Name Description +################################################################################ +# 1 connection Neural network connection value. +# 2 t Connection type (a = weight, b = bias). +# 3 index Index enumerating weights. +# 4 l_s Starting point layer (end point layer for biases). +# 5 n_s Starting point neuron in starting layer (end point neuron for biases). +# 6 l_e End point layer. +# 7 n_e End point neuron in end layer. +################################################################################ +# 1 2 3 4 5 6 7 +# connection t index l_s n_s l_e n_e +############################################################ + -3.5529535307974660E+00 a 1 0 1 1 1 + 7.2419212968357530E-02 a 2 0 1 1 2 + 6.6238167719007179E-01 a 3 0 1 1 3 + 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5.3486017758130078E-01 a 1777 0 72 1 2 + 5.3877247586652199E-01 a 1778 0 72 1 3 + 2.3453143416704650E-01 a 1779 0 72 1 4 + 1.3489336844355190E-01 a 1780 0 72 1 5 + 9.1964253840021981E-01 a 1781 0 72 1 6 + -4.2626451962297102E-01 a 1782 0 72 1 7 + -3.6185888408055283E-01 a 1783 0 72 1 8 + 3.6939568629994013E-01 a 1784 0 72 1 9 + -2.5882852755145358E-01 a 1785 0 72 1 10 + -1.5569841670453506E+00 a 1786 0 72 1 11 + -1.8835587727618484E+00 a 1787 0 72 1 12 + -7.7120877965652712E-01 a 1788 0 72 1 13 + 8.1980833234742223E-01 a 1789 0 72 1 14 + 1.9481422398229112E-01 a 1790 0 72 1 15 + -8.0628825824878236E-01 a 1791 0 72 1 16 + -1.0371067287322926E+00 a 1792 0 72 1 17 + -4.3760611806115551E-01 a 1793 0 72 1 18 + 9.8623879832675329E-02 a 1794 0 72 1 19 + -7.5410028995025702E-01 a 1795 0 72 1 20 + -1.2313787058509964E+00 a 1796 0 72 1 21 + -4.6741452879831155E-02 a 1797 0 72 1 22 + -4.4269157854319681E-02 a 1798 0 72 1 23 + 1.7151129017615777E-01 a 1799 0 72 1 24 + 3.2149250192846229E-01 a 1800 0 72 1 25 + -1.2487799204729562E+00 b 1801 1 1 + 7.7797875052564691E-02 b 1802 1 2 + -1.1527934681933877E-01 b 1803 1 3 + -2.8431889201310762E-01 b 1804 1 4 + 5.5831725553046441E-01 b 1805 1 5 + 2.8860892427759248E+00 b 1806 1 6 + -1.3445325409540025E+00 b 1807 1 7 + 6.6670686103261509E+00 b 1808 1 8 + 3.5820158276553177E-01 b 1809 1 9 + 3.5785148839511103E+00 b 1810 1 10 + -8.8101281474293580E-01 b 1811 1 11 + -5.3726668973875906E+00 b 1812 1 12 + -6.4114714028020847E-01 b 1813 1 13 + 1.5565127033840587E+00 b 1814 1 14 + -1.7602464299350837E-02 b 1815 1 15 + 1.8777261894948953E+00 b 1816 1 16 + 1.4994055174586114E+00 b 1817 1 17 + -7.2199500908977243E-01 b 1818 1 18 + 9.2731866344858893E-01 b 1819 1 19 + -4.4839087509791570E-01 b 1820 1 20 + -2.1355087601187956E+00 b 1821 1 21 + -5.9468786076051305E-01 b 1822 1 22 + -1.4586824355018946E+00 b 1823 1 23 + -1.0118916679592884E+00 b 1824 1 24 + -1.1773719431755225E+00 b 1825 1 25 + -1.5657428780940730E+00 a 1826 1 1 2 1 + -1.5012822554420542E+00 a 1827 1 1 2 2 + -1.2445510657315391E+00 a 1828 1 1 2 3 + 4.6535124151521978E-01 a 1829 1 1 2 4 + -3.0238704945460926E+00 a 1830 1 1 2 5 + -2.0379620934455489E+00 a 1831 1 1 2 6 + 7.4948788266366556E-02 a 1832 1 1 2 7 + -6.0290099180791534E-01 a 1833 1 1 2 8 + 1.7460323129727879E+00 a 1834 1 1 2 9 + 2.5007013971091658E+00 a 1835 1 1 2 10 + -1.4583060785096735E-01 a 1836 1 1 2 11 + -1.9262900473130924E+00 a 1837 1 1 2 12 + 5.8244956699951933E-01 a 1838 1 1 2 13 + -2.4157948338689561E+00 a 1839 1 1 2 14 + 1.3930646447971677E+00 a 1840 1 1 2 15 + -3.3884524734286364E-01 a 1841 1 1 2 16 + 5.0915893349041390E-02 a 1842 1 1 2 17 + -5.6109069774343445E-01 a 1843 1 1 2 18 + -9.4868143504376856E-01 a 1844 1 1 2 19 + 9.6827317475849287E-02 a 1845 1 1 2 20 + -5.9013678435448087E+00 a 1846 1 1 2 21 + 9.7890502371388077E-01 a 1847 1 1 2 22 + -4.4111725189133528E+00 a 1848 1 1 2 23 + 1.8482352604811032E-02 a 1849 1 1 2 24 + -2.8284859187456629E-01 a 1850 1 1 2 25 + 2.0628489763983970E-01 a 1851 1 2 2 1 + -5.5396624504985370E-01 a 1852 1 2 2 2 + -1.5193082965932591E-02 a 1853 1 2 2 3 + 7.5033900530820685E-01 a 1854 1 2 2 4 + 1.6660381270511398E-01 a 1855 1 2 2 5 + -3.3264378673577971E-01 a 1856 1 2 2 6 + 6.0446696452873461E-01 a 1857 1 2 2 7 + 4.8182119618694658E-01 a 1858 1 2 2 8 + -6.1254123670479155E-01 a 1859 1 2 2 9 + 1.1417688385928499E+00 a 1860 1 2 2 10 + -1.5054546644990752E+00 a 1861 1 2 2 11 + 1.8610934627716093E-02 a 1862 1 2 2 12 + 7.0237315233166497E-01 a 1863 1 2 2 13 + 9.4212554739512056E-01 a 1864 1 2 2 14 + -6.4243325216574909E-01 a 1865 1 2 2 15 + 2.0638482947612933E+00 a 1866 1 2 2 16 + -7.8489263650035335E-02 a 1867 1 2 2 17 + 8.8188283383270472E-01 a 1868 1 2 2 18 + 5.6847475917655665E-01 a 1869 1 2 2 19 + 3.4854878075637896E-01 a 1870 1 2 2 20 + 1.4875468096208677E-01 a 1871 1 2 2 21 + 1.1162641631624876E-01 a 1872 1 2 2 22 + 1.1416286121652623E+00 a 1873 1 2 2 23 + 8.0566577322750998E-01 a 1874 1 2 2 24 + -1.3768822327400507E+00 a 1875 1 2 2 25 + 5.2100349813620650E-01 a 1876 1 3 2 1 + 3.0316390750570238E-01 a 1877 1 3 2 2 + -2.3370128152310604E-01 a 1878 1 3 2 3 + -1.0820688792652087E+00 a 1879 1 3 2 4 + 2.1060281157526037E-01 a 1880 1 3 2 5 + -3.6728393525156205E-01 a 1881 1 3 2 6 + -1.7794340421478609E+00 a 1882 1 3 2 7 + -4.3969196635008256E-01 a 1883 1 3 2 8 + -6.5240078672733570E-01 a 1884 1 3 2 9 + 1.3030748053589755E-01 a 1885 1 3 2 10 + 8.0208201643578281E-01 a 1886 1 3 2 11 + -5.0642791152315048E-01 a 1887 1 3 2 12 + 1.7175121486555200E-02 a 1888 1 3 2 13 + -1.7539793329208120E-01 a 1889 1 3 2 14 + -1.9760102634297960E+00 a 1890 1 3 2 15 + -6.5964298566673879E-02 a 1891 1 3 2 16 + 2.1354437430032353E-01 a 1892 1 3 2 17 + 3.7292555470519495E-01 a 1893 1 3 2 18 + -2.8759373610684746E-01 a 1894 1 3 2 19 + -3.0111096782562924E-01 a 1895 1 3 2 20 + -1.7306176309591917E-01 a 1896 1 3 2 21 + -1.2005571011494226E-01 a 1897 1 3 2 22 + 1.3295388504771954E-01 a 1898 1 3 2 23 + 8.3138458757209516E-02 a 1899 1 3 2 24 + 1.5856154095117295E-04 a 1900 1 3 2 25 + 6.4572709345253165E-01 a 1901 1 4 2 1 + -5.7946715376023517E-01 a 1902 1 4 2 2 + -1.0108148324035785E-02 a 1903 1 4 2 3 + -1.6260047633919668E+00 a 1904 1 4 2 4 + 1.2063924357050895E+00 a 1905 1 4 2 5 + -1.3308086608013470E-01 a 1906 1 4 2 6 + -2.0744033026290049E-01 a 1907 1 4 2 7 + 8.7004036554679898E-04 a 1908 1 4 2 8 + 1.3776545639614570E+00 a 1909 1 4 2 9 + -4.1679170481413325E-01 a 1910 1 4 2 10 + 1.2085768686834414E-01 a 1911 1 4 2 11 + 6.7417090723776829E-02 a 1912 1 4 2 12 + 7.2831441702454858E-01 a 1913 1 4 2 13 + 4.1882179725900914E-01 a 1914 1 4 2 14 + 8.6071127382993529E-01 a 1915 1 4 2 15 + -1.0475505670392704E+00 a 1916 1 4 2 16 + 4.1797053832508835E-01 a 1917 1 4 2 17 + 9.0950721709203083E-02 a 1918 1 4 2 18 + -2.0125699174728634E-01 a 1919 1 4 2 19 + 4.3360061561778840E-01 a 1920 1 4 2 20 + -8.7167096012562095E-01 a 1921 1 4 2 21 + -2.4539897225218532E-01 a 1922 1 4 2 22 + -5.3604239110809038E-01 a 1923 1 4 2 23 + -2.2337993987488888E-01 a 1924 1 4 2 24 + 3.1846049011561406E-01 a 1925 1 4 2 25 + 1.1434219399741365E-01 a 1926 1 5 2 1 + 1.7880919133127568E-01 a 1927 1 5 2 2 + -1.8179159527255145E-01 a 1928 1 5 2 3 + -4.5488815247472342E-01 a 1929 1 5 2 4 + -6.1598699822076874E-01 a 1930 1 5 2 5 + -2.4359478240808174E-01 a 1931 1 5 2 6 + -2.7633669765488156E-01 a 1932 1 5 2 7 + 5.6548513047232192E-02 a 1933 1 5 2 8 + -1.1856375180802950E-01 a 1934 1 5 2 9 + 1.9838320239404128E-01 a 1935 1 5 2 10 + -5.5839996553118054E-01 a 1936 1 5 2 11 + 8.5683677871477751E-02 a 1937 1 5 2 12 + -4.3990229216539417E-02 a 1938 1 5 2 13 + -8.2580380946034065E-02 a 1939 1 5 2 14 + -2.5926939478179243E+00 a 1940 1 5 2 15 + -2.9263488552138478E-01 a 1941 1 5 2 16 + 7.4326458357632263E-01 a 1942 1 5 2 17 + 4.2013924569516037E-01 a 1943 1 5 2 18 + -5.8280302654581832E-02 a 1944 1 5 2 19 + -3.2612804852919446E-02 a 1945 1 5 2 20 + 3.0897375192782450E-01 a 1946 1 5 2 21 + -3.4554814584389509E-01 a 1947 1 5 2 22 + 5.6462638020854716E-01 a 1948 1 5 2 23 + -2.2840636874785014E-01 a 1949 1 5 2 24 + -4.9669234553755076E-01 a 1950 1 5 2 25 + 1.1758939649783381E-01 a 1951 1 6 2 1 + 8.6738679928268236E-01 a 1952 1 6 2 2 + -8.2268243221940873E-01 a 1953 1 6 2 3 + -1.7656641024661676E-01 a 1954 1 6 2 4 + -7.3983486152494982E-01 a 1955 1 6 2 5 + 5.9385478664743296E-01 a 1956 1 6 2 6 + -4.2593570872866021E-01 a 1957 1 6 2 7 + -1.9801025124105215E-01 a 1958 1 6 2 8 + -4.6730416799726238E-01 a 1959 1 6 2 9 + 1.8116336463074925E-01 a 1960 1 6 2 10 + -7.5935659696139179E-01 a 1961 1 6 2 11 + -2.7885626460361607E-01 a 1962 1 6 2 12 + 2.2498372487170440E-01 a 1963 1 6 2 13 + -2.6922194278960770E-01 a 1964 1 6 2 14 + 8.2356834198746176E-02 a 1965 1 6 2 15 + -1.9959174200148408E+00 a 1966 1 6 2 16 + -9.1441649022992150E-02 a 1967 1 6 2 17 + -3.2893725936322316E-01 a 1968 1 6 2 18 + 8.4708812890909327E-02 a 1969 1 6 2 19 + -9.8738542155083330E-03 a 1970 1 6 2 20 + -1.5706979176219785E-01 a 1971 1 6 2 21 + -3.3385820430832114E-01 a 1972 1 6 2 22 + -8.1658461786034431E-01 a 1973 1 6 2 23 + 4.2826805041754107E-01 a 1974 1 6 2 24 + 6.7595378736221203E-03 a 1975 1 6 2 25 + -1.4858293771378450E-01 a 1976 1 7 2 1 + -4.8665064878920916E-01 a 1977 1 7 2 2 + 9.3147532658334302E-03 a 1978 1 7 2 3 + 2.2071434698840436E-01 a 1979 1 7 2 4 + -3.1521981986003578E+00 a 1980 1 7 2 5 + 1.4896102615333093E-01 a 1981 1 7 2 6 + 2.0639082326871608E-01 a 1982 1 7 2 7 + 1.4764434422173356E+00 a 1983 1 7 2 8 + -8.5415180586937678E-01 a 1984 1 7 2 9 + 2.0056826451387089E+00 a 1985 1 7 2 10 + -1.6035541337428121E+00 a 1986 1 7 2 11 + -1.0126746741541708E-01 a 1987 1 7 2 12 + 1.0176837892450277E+00 a 1988 1 7 2 13 + 5.8650237148957363E-01 a 1989 1 7 2 14 + 6.8764775335937489E-01 a 1990 1 7 2 15 + -1.6327881928548789E+00 a 1991 1 7 2 16 + -2.6588597247788198E-01 a 1992 1 7 2 17 + 1.9718370666773979E-01 a 1993 1 7 2 18 + 4.3601566297954825E-01 a 1994 1 7 2 19 + -2.7082844396133726E-01 a 1995 1 7 2 20 + 3.2206390922604272E-01 a 1996 1 7 2 21 + 5.0949702830703934E-03 a 1997 1 7 2 22 + -1.3049790188741632E+00 a 1998 1 7 2 23 + 4.2026808266723220E-01 a 1999 1 7 2 24 + -6.3063301866048659E-03 a 2000 1 7 2 25 + -2.6986778384233595E-01 a 2001 1 8 2 1 + 1.0472413049447822E+00 a 2002 1 8 2 2 + 2.1270075261563209E-01 a 2003 1 8 2 3 + 1.0059956884525167E-02 a 2004 1 8 2 4 + -5.6674331507128162E-01 a 2005 1 8 2 5 + -4.1069951508364727E-01 a 2006 1 8 2 6 + -5.7946760577066525E-01 a 2007 1 8 2 7 + -6.9320514952269952E-01 a 2008 1 8 2 8 + -2.6235771311219197E-01 a 2009 1 8 2 9 + -4.9114985182179943E-01 a 2010 1 8 2 10 + -6.4751077129371837E-01 a 2011 1 8 2 11 + 1.6623516048991380E-01 a 2012 1 8 2 12 + -1.3252784721447061E-01 a 2013 1 8 2 13 + 6.3617130518492077E-02 a 2014 1 8 2 14 + -7.9749770183388205E-02 a 2015 1 8 2 15 + 2.6810344620231513E-01 a 2016 1 8 2 16 + -1.0886590179511721E-01 a 2017 1 8 2 17 + -8.5635070249057671E-02 a 2018 1 8 2 18 + -8.5883419432118385E-02 a 2019 1 8 2 19 + 1.4001812857233212E-01 a 2020 1 8 2 20 + 2.4652559241660935E-01 a 2021 1 8 2 21 + -1.1705271450291483E-02 a 2022 1 8 2 22 + 5.1059887324814701E-01 a 2023 1 8 2 23 + -9.2777234250212143E-02 a 2024 1 8 2 24 + -6.6631934340703591E-01 a 2025 1 8 2 25 + 4.4575672600804567E-01 a 2026 1 9 2 1 + -6.7107163032432227E-01 a 2027 1 9 2 2 + -3.0179267369944862E-01 a 2028 1 9 2 3 + -1.3598496288690123E+00 a 2029 1 9 2 4 + -1.4940270248112404E+00 a 2030 1 9 2 5 + -2.2080339138801010E-02 a 2031 1 9 2 6 + -5.7301816910865744E-01 a 2032 1 9 2 7 + -1.0063124051587569E-01 a 2033 1 9 2 8 + -2.3012172042264027E+00 a 2034 1 9 2 9 + 1.0885556179246252E+00 a 2035 1 9 2 10 + -1.1526492907689538E+00 a 2036 1 9 2 11 + 3.9520279659304998E-02 a 2037 1 9 2 12 + 2.7509795088948047E-01 a 2038 1 9 2 13 + -3.2176987618681385E-01 a 2039 1 9 2 14 + 1.2152345255401775E+00 a 2040 1 9 2 15 + 6.7561788359563746E-01 a 2041 1 9 2 16 + 1.2756402711221351E-01 a 2042 1 9 2 17 + 4.2778010903937930E-02 a 2043 1 9 2 18 + 2.2524717454514478E-01 a 2044 1 9 2 19 + -5.9203499543104976E-01 a 2045 1 9 2 20 + 1.9472787318819443E-01 a 2046 1 9 2 21 + 2.6372584248809827E-01 a 2047 1 9 2 22 + -1.2605296128570485E+00 a 2048 1 9 2 23 + -4.2493619774884570E-02 a 2049 1 9 2 24 + -3.2689975704292223E-01 a 2050 1 9 2 25 + -5.0316442252296556E-01 a 2051 1 10 2 1 + -1.2776598471010672E+00 a 2052 1 10 2 2 + 3.2727687173561748E-01 a 2053 1 10 2 3 + -5.2750979806146270E-01 a 2054 1 10 2 4 + -5.2100917223171461E-01 a 2055 1 10 2 5 + 1.0271103871270988E+00 a 2056 1 10 2 6 + -1.3174585043808176E+00 a 2057 1 10 2 7 + 1.7860344423744762E-01 a 2058 1 10 2 8 + -3.1935218220133910E-01 a 2059 1 10 2 9 + 4.0624355231658738E-01 a 2060 1 10 2 10 + -8.4263015301232114E-01 a 2061 1 10 2 11 + -4.1311568727252523E-01 a 2062 1 10 2 12 + -2.0250507836832625E+00 a 2063 1 10 2 13 + -4.9669616476317113E-01 a 2064 1 10 2 14 + 1.4542353491363211E+00 a 2065 1 10 2 15 + -1.0829455537390682E-01 a 2066 1 10 2 16 + 3.0637661429549540E-01 a 2067 1 10 2 17 + 3.9830418172493465E-01 a 2068 1 10 2 18 + -1.6636558535137880E+00 a 2069 1 10 2 19 + 7.0498166711701593E-01 a 2070 1 10 2 20 + -3.8215339196853010E-01 a 2071 1 10 2 21 + -2.9475963780786207E-01 a 2072 1 10 2 22 + 1.2815404826499932E+00 a 2073 1 10 2 23 + 3.7464874577430729E-01 a 2074 1 10 2 24 + 6.7369985980501002E-01 a 2075 1 10 2 25 + 1.4787802212199200E-01 a 2076 1 11 2 1 + 2.3652422194864106E-01 a 2077 1 11 2 2 + -2.9319277439498237E-01 a 2078 1 11 2 3 + 8.1893235515044593E-01 a 2079 1 11 2 4 + -5.4251461750474061E-01 a 2080 1 11 2 5 + -7.9432325051447306E-01 a 2081 1 11 2 6 + 5.6741940214747433E-01 a 2082 1 11 2 7 + -1.9883538594217587E-01 a 2083 1 11 2 8 + 2.4059652163192724E-01 a 2084 1 11 2 9 + 9.0487535694630072E-01 a 2085 1 11 2 10 + 2.1500450010677571E-01 a 2086 1 11 2 11 + -8.8392848708160249E-02 a 2087 1 11 2 12 + 4.8911199216330936E-01 a 2088 1 11 2 13 + 3.8501747509679890E-01 a 2089 1 11 2 14 + 2.0880386832367939E-01 a 2090 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1 + -5.9707729641314558E-02 a 2494 2 19 3 1 + 1.0563906282310645E-01 a 2495 2 20 3 1 + 6.6231803238242182E-02 a 2496 2 21 3 1 + -2.7962585890502650E-01 a 2497 2 22 3 1 + 1.6032832788645526E-01 a 2498 2 23 3 1 + -1.0623041830538342E-01 a 2499 2 24 3 1 + 1.0896429147371821E-01 a 2500 2 25 3 1 + -1.3407810853851474E+00 b 2501 3 1 diff --git a/examples/interface-LAMMPS/Cu2S_PBE_external/nnp-data/weights.029.data b/examples/interface-LAMMPS/Cu2S_PBE_external/nnp-data/weights.029.data new file mode 100644 index 000000000..3c122e5e1 --- /dev/null +++ b/examples/interface-LAMMPS/Cu2S_PBE_external/nnp-data/weights.029.data @@ -0,0 +1,2367 @@ +################################################################################ +# Neural network connection values (weights and biases). +################################################################################ +# Col Name Description +################################################################################ +# 1 connection Neural network connection value. +# 2 t Connection type (a = weight, b = bias). +# 3 index Index enumerating weights. +# 4 l_s Starting point layer (end point layer for biases). +# 5 n_s Starting point neuron in starting layer (end point neuron for biases). +# 6 l_e End point layer. +# 7 n_e End point neuron in end layer. +################################################################################ +# 1 2 3 4 5 6 7 +# connection t index l_s n_s l_e n_e +############################################################ + -6.2446602207005186E-01 a 1 0 1 1 1 + 7.9109168478070069E-01 a 2 0 1 1 2 + 5.0258947941284748E-01 a 3 0 1 1 3 + 5.5154910097820120E-01 a 4 0 1 1 4 + 1.4505158314343458E+00 a 5 0 1 1 5 + -3.6571470924977034E-01 a 6 0 1 1 6 + 4.7092493582249750E-01 a 7 0 1 1 7 + 1.7219501990786370E+00 a 8 0 1 1 8 + -1.3599868727171069E-01 a 9 0 1 1 9 + 5.5171059902123576E-01 a 10 0 1 1 10 + -1.3239450297968971E+00 a 11 0 1 1 11 + 7.9289101991721189E-01 a 12 0 1 1 12 + -2.4436241907430895E-01 a 13 0 1 1 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+ -1.6505588020760889E-01 a 1694 1 1 2 19 + -2.1615542421838166E-01 a 1695 1 1 2 20 + 1.7138868425223228E-01 a 1696 1 1 2 21 + -6.3806889587865370E-03 a 1697 1 1 2 22 + 3.7537449285956159E-01 a 1698 1 1 2 23 + -8.6312113224257547E-01 a 1699 1 1 2 24 + -5.9899540337237545E-01 a 1700 1 1 2 25 + 7.0871699223944240E-01 a 1701 1 2 2 1 + -1.0459057606339399E+00 a 1702 1 2 2 2 + -2.5012580138471158E-01 a 1703 1 2 2 3 + -1.0561485475669574E-01 a 1704 1 2 2 4 + -4.1630052758885725E+00 a 1705 1 2 2 5 + 5.9453434087052504E-01 a 1706 1 2 2 6 + -1.4779295956687963E+00 a 1707 1 2 2 7 + -2.9517693608852513E-01 a 1708 1 2 2 8 + 1.1042667396484125E+00 a 1709 1 2 2 9 + 1.2887094044785175E+00 a 1710 1 2 2 10 + -9.6785931349883374E-03 a 1711 1 2 2 11 + -6.8393716653938275E-01 a 1712 1 2 2 12 + 4.9973261934281249E-01 a 1713 1 2 2 13 + -5.8685066605195602E-01 a 1714 1 2 2 14 + 7.2402840255461010E-02 a 1715 1 2 2 15 + 2.9883526146834387E+00 a 1716 1 2 2 16 + -1.3166058785138136E-03 a 1717 1 2 2 17 + -2.7963945931367934E-01 a 1718 1 2 2 18 + -1.5458270794160024E-02 a 1719 1 2 2 19 + 1.1264907901283423E+00 a 1720 1 2 2 20 + -8.9005895991105533E-03 a 1721 1 2 2 21 + -6.2593603059688818E-01 a 1722 1 2 2 22 + -5.3581206397930781E-01 a 1723 1 2 2 23 + -5.2168493344701150E-01 a 1724 1 2 2 24 + 7.8105485910621497E-02 a 1725 1 2 2 25 + 4.5253801332609483E-01 a 1726 1 3 2 1 + 7.4875326505193063E-01 a 1727 1 3 2 2 + -1.0172665853309412E-01 a 1728 1 3 2 3 + -5.6768421039206624E-02 a 1729 1 3 2 4 + -7.0850158463269919E-01 a 1730 1 3 2 5 + -2.7924228624460318E-01 a 1731 1 3 2 6 + -5.4729208179967170E-01 a 1732 1 3 2 7 + -7.9811763723246321E-01 a 1733 1 3 2 8 + -1.8981313151453141E+00 a 1734 1 3 2 9 + -1.5217931645324940E+00 a 1735 1 3 2 10 + 6.7136595504380869E-03 a 1736 1 3 2 11 + -4.8435586592727393E+00 a 1737 1 3 2 12 + -3.0851897713839110E-01 a 1738 1 3 2 13 + -8.9871931518111417E-02 a 1739 1 3 2 14 + -9.8604204508212778E-02 a 1740 1 3 2 15 + -5.3986057095802498E-01 a 1741 1 3 2 16 + -1.3879413001331617E-01 a 1742 1 3 2 17 + 3.2218021633503208E-01 a 1743 1 3 2 18 + -1.5529809804955763E-03 a 1744 1 3 2 19 + 1.4749988659616665E-02 a 1745 1 3 2 20 + -5.3855664637790367E-02 a 1746 1 3 2 21 + -2.8815560611388645E-02 a 1747 1 3 2 22 + -7.7200690448482823E-01 a 1748 1 3 2 23 + -3.1333864029212649E-01 a 1749 1 3 2 24 + 1.9433720586123732E-01 a 1750 1 3 2 25 + -3.9233941160545160E-01 a 1751 1 4 2 1 + -1.3957804830938763E+00 a 1752 1 4 2 2 + -1.8816409864154995E+00 a 1753 1 4 2 3 + -2.9793742525274969E-01 a 1754 1 4 2 4 + -1.4411536222898180E+00 a 1755 1 4 2 5 + -5.6704043725563413E-01 a 1756 1 4 2 6 + 4.5116249809682935E-01 a 1757 1 4 2 7 + 2.5548671218042962E-01 a 1758 1 4 2 8 + 1.2005599003082584E-01 a 1759 1 4 2 9 + 4.6612308115341627E-01 a 1760 1 4 2 10 + 3.6305267088787047E-01 a 1761 1 4 2 11 + -7.6287152570768380E-01 a 1762 1 4 2 12 + -5.5337409068261856E-01 a 1763 1 4 2 13 + -1.2984878678493659E+00 a 1764 1 4 2 14 + 2.7260505112973735E-02 a 1765 1 4 2 15 + 9.7958633615602064E-01 a 1766 1 4 2 16 + -6.2363311102998475E-02 a 1767 1 4 2 17 + -1.5100776394675094E-01 a 1768 1 4 2 18 + -2.9080119732773801E+00 a 1769 1 4 2 19 + -1.0434083451136208E-01 a 1770 1 4 2 20 + 4.1516614350653192E-01 a 1771 1 4 2 21 + -4.0226181532060884E-01 a 1772 1 4 2 22 + -6.5318531194389384E-01 a 1773 1 4 2 23 + -4.7475227520311547E-01 a 1774 1 4 2 24 + -8.6746601483844554E-02 a 1775 1 4 2 25 + 1.0684707760185906E-01 a 1776 1 5 2 1 + -3.8335602532992570E-02 a 1777 1 5 2 2 + -4.1856853071552163E+00 a 1778 1 5 2 3 + 3.9768089711028548E-01 a 1779 1 5 2 4 + -3.2647040496664298E-01 a 1780 1 5 2 5 + 8.1223782792545973E-01 a 1781 1 5 2 6 + -9.4144803463955307E-01 a 1782 1 5 2 7 + 1.5083020957175657E+00 a 1783 1 5 2 8 + -6.0850731727781515E-01 a 1784 1 5 2 9 + -1.8337702012073392E-01 a 1785 1 5 2 10 + 2.4489135199423184E-01 a 1786 1 5 2 11 + 3.4840395335222968E-01 a 1787 1 5 2 12 + 4.9400113492599061E-02 a 1788 1 5 2 13 + 6.1675026902132235E-01 a 1789 1 5 2 14 + 1.0452561282797661E-01 a 1790 1 5 2 15 + -4.5717383463280725E-01 a 1791 1 5 2 16 + -1.5584891775862161E-01 a 1792 1 5 2 17 + -1.2655418671465485E-01 a 1793 1 5 2 18 + 1.4751618967865013E-01 a 1794 1 5 2 19 + -3.1664564507365134E-01 a 1795 1 5 2 20 + 6.0466107351607112E-01 a 1796 1 5 2 21 + -2.5192786602825629E-01 a 1797 1 5 2 22 + 6.6092014768606799E-01 a 1798 1 5 2 23 + 6.4028764744760025E-01 a 1799 1 5 2 24 + -8.3931085030236163E-01 a 1800 1 5 2 25 + 1.1810832709045795E+00 a 1801 1 6 2 1 + -1.0018173697632546E+00 a 1802 1 6 2 2 + 7.4323790656920430E-01 a 1803 1 6 2 3 + 9.1996327144087994E-02 a 1804 1 6 2 4 + -9.2882254083244975E-01 a 1805 1 6 2 5 + -1.5256370270935574E-01 a 1806 1 6 2 6 + 5.8295631627585620E-01 a 1807 1 6 2 7 + 1.2635720058720574E+00 a 1808 1 6 2 8 + -1.7573792724214410E+00 a 1809 1 6 2 9 + 1.6219660326961545E+00 a 1810 1 6 2 10 + -7.2657851854348376E-01 a 1811 1 6 2 11 + 1.5655789912708491E+00 a 1812 1 6 2 12 + -2.2398694560176184E+00 a 1813 1 6 2 13 + -2.4980193577142823E-01 a 1814 1 6 2 14 + -6.5343965853362246E-02 a 1815 1 6 2 15 + -4.2697315808709541E-01 a 1816 1 6 2 16 + -2.8082916684515358E-01 a 1817 1 6 2 17 + -2.3434092946328696E-02 a 1818 1 6 2 18 + -2.1004861368427763E-01 a 1819 1 6 2 19 + -6.8703492101998886E-01 a 1820 1 6 2 20 + -4.8674089038914375E-02 a 1821 1 6 2 21 + -7.8903628420965444E-01 a 1822 1 6 2 22 + -1.5486225623146663E+00 a 1823 1 6 2 23 + 5.6127425254024055E-01 a 1824 1 6 2 24 + -4.2700451708122031E+00 a 1825 1 6 2 25 + -1.7304787721222101E-01 a 1826 1 7 2 1 + -4.6252921623844029E-01 a 1827 1 7 2 2 + -6.0606674901330093E-01 a 1828 1 7 2 3 + -1.7072314187598064E-01 a 1829 1 7 2 4 + -1.0358081241225330E+00 a 1830 1 7 2 5 + 8.7667612024960750E-01 a 1831 1 7 2 6 + -2.8757110520713107E+00 a 1832 1 7 2 7 + -7.3244739303133877E-01 a 1833 1 7 2 8 + 2.7096347162974754E-01 a 1834 1 7 2 9 + -1.8931949289455809E+00 a 1835 1 7 2 10 + -8.2158241985412273E-01 a 1836 1 7 2 11 + -4.4009239684833483E+00 a 1837 1 7 2 12 + -8.6793484642769680E-01 a 1838 1 7 2 13 + -5.7495381520235600E-01 a 1839 1 7 2 14 + 9.1132365502626309E-02 a 1840 1 7 2 15 + -2.9191200086864227E-01 a 1841 1 7 2 16 + 1.8388165934239906E-02 a 1842 1 7 2 17 + 4.1292570008234941E-01 a 1843 1 7 2 18 + 2.3318168577988102E-01 a 1844 1 7 2 19 + -3.8275059829451030E-01 a 1845 1 7 2 20 + -1.6014808470913491E-01 a 1846 1 7 2 21 + -1.1090499695944818E-01 a 1847 1 7 2 22 + 6.0184894668019029E-01 a 1848 1 7 2 23 + -2.2163991826500895E-03 a 1849 1 7 2 24 + -2.6296631746957040E+00 a 1850 1 7 2 25 + 1.7974551271995845E-01 a 1851 1 8 2 1 + -1.6804226020925547E-01 a 1852 1 8 2 2 + 2.3456930709434973E-01 a 1853 1 8 2 3 + 3.5026142076430766E-01 a 1854 1 8 2 4 + 4.2323473509611803E-01 a 1855 1 8 2 5 + -5.1371808664818519E-01 a 1856 1 8 2 6 + -2.0581697657962650E-01 a 1857 1 8 2 7 + -4.7434098052044305E-01 a 1858 1 8 2 8 + -3.7390232034036974E-01 a 1859 1 8 2 9 + -3.6233111526954159E-02 a 1860 1 8 2 10 + -4.6724756848937704E-02 a 1861 1 8 2 11 + -1.2262810928904857E+00 a 1862 1 8 2 12 + -2.5449156303640119E-01 a 1863 1 8 2 13 + -9.3602095509389827E-01 a 1864 1 8 2 14 + 7.0298677411797439E-01 a 1865 1 8 2 15 + 3.2208521404139329E-01 a 1866 1 8 2 16 + 1.3797278727889231E-01 a 1867 1 8 2 17 + 9.7442986755626251E-02 a 1868 1 8 2 18 + 7.0640213619306419E-02 a 1869 1 8 2 19 + -9.1756783798084440E-01 a 1870 1 8 2 20 + 3.4505552349201291E-01 a 1871 1 8 2 21 + -9.6581916488146874E-02 a 1872 1 8 2 22 + 7.3462823587444126E-01 a 1873 1 8 2 23 + 3.3853414556921846E-01 a 1874 1 8 2 24 + 3.1406568648242733E-01 a 1875 1 8 2 25 + -7.8776285170537169E-02 a 1876 1 9 2 1 + 8.6681216713763817E-02 a 1877 1 9 2 2 + -7.6421965342393983E-02 a 1878 1 9 2 3 + 5.8118330380105138E-02 a 1879 1 9 2 4 + 1.5661478260152772E+00 a 1880 1 9 2 5 + 2.7608963776449580E-01 a 1881 1 9 2 6 + 8.5994233776289186E-01 a 1882 1 9 2 7 + -2.1144378729737170E+00 a 1883 1 9 2 8 + -7.5060130645936618E-01 a 1884 1 9 2 9 + 6.7973887140332767E-01 a 1885 1 9 2 10 + 2.6335716380857804E-01 a 1886 1 9 2 11 + -2.5500444376210445E+00 a 1887 1 9 2 12 + 7.7054796534989489E-01 a 1888 1 9 2 13 + -1.0668790968491404E+00 a 1889 1 9 2 14 + 8.5922482549142393E-02 a 1890 1 9 2 15 + -1.9377368007097118E+00 a 1891 1 9 2 16 + -1.1516677601555315E-02 a 1892 1 9 2 17 + 1.6244338649202151E-02 a 1893 1 9 2 18 + 2.8159940956926782E-02 a 1894 1 9 2 19 + -7.3760105274932919E-01 a 1895 1 9 2 20 + 1.0604614152784235E-01 a 1896 1 9 2 21 + 1.3087759494518761E-01 a 1897 1 9 2 22 + 2.9873262087000452E-01 a 1898 1 9 2 23 + -7.5121649539691160E-01 a 1899 1 9 2 24 + -5.3923107796072600E-01 a 1900 1 9 2 25 + -9.4224670371027917E-03 a 1901 1 10 2 1 + 1.7582720220947401E-01 a 1902 1 10 2 2 + -4.3499560356818456E-02 a 1903 1 10 2 3 + 2.7310295785198496E-01 a 1904 1 10 2 4 + -1.4711568084768856E+00 a 1905 1 10 2 5 + -4.4204405689495387E-02 a 1906 1 10 2 6 + 6.0834648389602855E-02 a 1907 1 10 2 7 + -2.4139577578874571E+00 a 1908 1 10 2 8 + -3.2330445150185877E-01 a 1909 1 10 2 9 + -6.8558897710748834E-01 a 1910 1 10 2 10 + -2.6306695094273136E-01 a 1911 1 10 2 11 + -2.9406094777407277E+00 a 1912 1 10 2 12 + -1.0262257550335584E-01 a 1913 1 10 2 13 + -4.4889806212745592E-01 a 1914 1 10 2 14 + 1.2729127190479747E-01 a 1915 1 10 2 15 + -5.4339870455363115E-01 a 1916 1 10 2 16 + -4.3051833335864892E-01 a 1917 1 10 2 17 + 2.2774840440979685E-01 a 1918 1 10 2 18 + -4.6577095617807179E-01 a 1919 1 10 2 19 + 6.7677527850068725E-02 a 1920 1 10 2 20 + -5.4331229454547138E-02 a 1921 1 10 2 21 + -7.2517226150440761E-01 a 1922 1 10 2 22 + -1.1034679805264240E+00 a 1923 1 10 2 23 + -2.0195864669569050E+00 a 1924 1 10 2 24 + 3.4421830988038693E-01 a 1925 1 10 2 25 + 6.4169421416549660E-02 a 1926 1 11 2 1 + -1.5453028953359832E-01 a 1927 1 11 2 2 + -3.3937811286737152E-01 a 1928 1 11 2 3 + -2.7264685928399618E-02 a 1929 1 11 2 4 + -1.3046027284183024E+00 a 1930 1 11 2 5 + -2.7987570911040532E-01 a 1931 1 11 2 6 + -7.1818879614311160E-01 a 1932 1 11 2 7 + -1.1206386399096295E+00 a 1933 1 11 2 8 + 5.8589221854259044E-01 a 1934 1 11 2 9 + -3.7755430943908636E-01 a 1935 1 11 2 10 + -2.4227661602201420E-01 a 1936 1 11 2 11 + -6.6802170984862275E-01 a 1937 1 11 2 12 + -1.0335031399378087E+00 a 1938 1 11 2 13 + 2.7352884921752563E-01 a 1939 1 11 2 14 + -7.7644903482906286E-02 a 1940 1 11 2 15 + -1.2483161225817251E-01 a 1941 1 11 2 16 + -1.0076823380037454E-01 a 1942 1 11 2 17 + 1.8474479042673506E-02 a 1943 1 11 2 18 + 1.5921923675493641E-01 a 1944 1 11 2 19 + -8.6092467903913172E-01 a 1945 1 11 2 20 + 3.1597658763496336E-02 a 1946 1 11 2 21 + 1.2582027961569384E-01 a 1947 1 11 2 22 + 4.1552569278194468E-01 a 1948 1 11 2 23 + -1.8547083512843898E-01 a 1949 1 11 2 24 + -3.1841028886761663E-01 a 1950 1 11 2 25 + 1.8006197092716905E-01 a 1951 1 12 2 1 + -5.4024199178819454E-01 a 1952 1 12 2 2 + 3.3523776691134710E-01 a 1953 1 12 2 3 + 2.7560028312601675E-01 a 1954 1 12 2 4 + 8.6177633437044554E-01 a 1955 1 12 2 5 + 1.0087407297301751E+00 a 1956 1 12 2 6 + -1.2380927066334282E-01 a 1957 1 12 2 7 + -1.5229780941544174E-01 a 1958 1 12 2 8 + 2.9946743134146903E-01 a 1959 1 12 2 9 + 1.9819105447401073E+00 a 1960 1 12 2 10 + -8.0628486303151947E-01 a 1961 1 12 2 11 + -9.3151349622473523E-01 a 1962 1 12 2 12 + 1.5051328872455074E+00 a 1963 1 12 2 13 + -8.9627139441554438E-01 a 1964 1 12 2 14 + -3.1439437993199801E-02 a 1965 1 12 2 15 + 1.3701630178002484E+00 a 1966 1 12 2 16 + -2.9138443586057278E-01 a 1967 1 12 2 17 + -3.9087530619619010E-01 a 1968 1 12 2 18 + -2.2753042561066517E-01 a 1969 1 12 2 19 + -8.0931038915796594E-01 a 1970 1 12 2 20 + 1.2030804656668543E+00 a 1971 1 12 2 21 + -1.3389862350446610E-01 a 1972 1 12 2 22 + 4.8419262676478225E-01 a 1973 1 12 2 23 + 1.2108153439974718E+00 a 1974 1 12 2 24 + -1.9519966513619349E+00 a 1975 1 12 2 25 + -1.5047045953264607E-01 a 1976 1 13 2 1 + -6.5196314968694580E-01 a 1977 1 13 2 2 + -1.9444580576963033E-01 a 1978 1 13 2 3 + -3.0635873068371338E-03 a 1979 1 13 2 4 + 1.4891889558793558E+00 a 1980 1 13 2 5 + -2.7617795790820687E-01 a 1981 1 13 2 6 + 1.3155600760922213E+00 a 1982 1 13 2 7 + 1.6548881500952060E+00 a 1983 1 13 2 8 + 1.2939743974749243E+00 a 1984 1 13 2 9 + -8.8087806931438950E-01 a 1985 1 13 2 10 + -7.3026619095577089E-02 a 1986 1 13 2 11 + -6.7521271933403364E+00 a 1987 1 13 2 12 + 3.4361606414546986E-01 a 1988 1 13 2 13 + 8.7558578977526269E-01 a 1989 1 13 2 14 + -2.2881702674887253E-01 a 1990 1 13 2 15 + -6.2816527553206336E-01 a 1991 1 13 2 16 + -8.9317308141201190E-01 a 1992 1 13 2 17 + 9.7069680211539489E-01 a 1993 1 13 2 18 + -5.6927576536010438E-01 a 1994 1 13 2 19 + 8.2910381395357602E-01 a 1995 1 13 2 20 + -3.8934674186907103E-01 a 1996 1 13 2 21 + -1.0181364553104701E+00 a 1997 1 13 2 22 + -9.1002882788836370E-01 a 1998 1 13 2 23 + 2.1075571090156360E+00 a 1999 1 13 2 24 + 2.3017239447035212E-01 a 2000 1 13 2 25 + -3.5483123954045620E-01 a 2001 1 14 2 1 + -9.6047986054177317E-02 a 2002 1 14 2 2 + 3.3071183118138114E-01 a 2003 1 14 2 3 + 1.7705379181791761E-01 a 2004 1 14 2 4 + -1.2043718203406772E+00 a 2005 1 14 2 5 + -5.7806038919408154E-01 a 2006 1 14 2 6 + 6.5633162044623850E-01 a 2007 1 14 2 7 + -1.3450535190144031E-01 a 2008 1 14 2 8 + -1.2862521179205477E-01 a 2009 1 14 2 9 + -1.5177254021629161E-01 a 2010 1 14 2 10 + -2.9016357432381029E-01 a 2011 1 14 2 11 + 1.2793982277409728E+00 a 2012 1 14 2 12 + -3.7109006944139383E-01 a 2013 1 14 2 13 + -4.5064222698368622E-01 a 2014 1 14 2 14 + 3.9087439217392134E-02 a 2015 1 14 2 15 + -1.7890737007331405E+00 a 2016 1 14 2 16 + -3.5761366598992050E-01 a 2017 1 14 2 17 + 3.8280249413524364E-01 a 2018 1 14 2 18 + -3.4580266787944813E-01 a 2019 1 14 2 19 + -2.3102511719307051E-01 a 2020 1 14 2 20 + 6.1712210683785684E-02 a 2021 1 14 2 21 + -3.3548067811281668E-01 a 2022 1 14 2 22 + -7.9862203729164616E-01 a 2023 1 14 2 23 + -5.1952466530501407E-01 a 2024 1 14 2 24 + 2.5810393446929092E-01 a 2025 1 14 2 25 + -4.3558412131876484E-01 a 2026 1 15 2 1 + 1.1902629233075568E-01 a 2027 1 15 2 2 + 1.1747512026211912E-01 a 2028 1 15 2 3 + 1.5495247101048408E-02 a 2029 1 15 2 4 + -1.2065420500806932E+00 a 2030 1 15 2 5 + 3.3479165215501783E-01 a 2031 1 15 2 6 + 2.8245317600466197E-01 a 2032 1 15 2 7 + 6.6749992551384099E-02 a 2033 1 15 2 8 + -3.1396609925815760E-01 a 2034 1 15 2 9 + 3.0054714990159620E-01 a 2035 1 15 2 10 + 6.0483428643207637E-01 a 2036 1 15 2 11 + -1.2454958402656351E+00 a 2037 1 15 2 12 + 6.3389744137669779E-01 a 2038 1 15 2 13 + -5.9521423079842484E-01 a 2039 1 15 2 14 + 1.2019169256706089E-01 a 2040 1 15 2 15 + -1.1987245524864630E-01 a 2041 1 15 2 16 + -5.6896152994198784E-02 a 2042 1 15 2 17 + 2.8941200439853954E-01 a 2043 1 15 2 18 + 1.6309209946798925E-01 a 2044 1 15 2 19 + 8.7949523201494928E-01 a 2045 1 15 2 20 + 6.4769343609644300E-02 a 2046 1 15 2 21 + 4.8521193987474981E-01 a 2047 1 15 2 22 + 4.9988972941182691E-01 a 2048 1 15 2 23 + -2.3016622688408100E-01 a 2049 1 15 2 24 + -5.4074197586570194E-01 a 2050 1 15 2 25 + 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1.6498615781224331E+01 8.6764884683420505E+00 1.0403433608983899E+01 +377 1 1.5722874999999998E+01 9.1241834146905596E+00 1.0720128217967801E+01 +378 1 1.7274356562448659E+01 9.1241834146905596E+00 1.0720128217967801E+01 +379 2 1.8744740781224330E+01 1.2566888468342050E+01 1.0403433608983899E+01 +380 1 1.7969000000000001E+01 1.3014583414690559E+01 1.0720128217967801E+01 +381 1 1.8744740781224330E+01 1.2566888468342050E+01 9.4534336089839002E+00 +382 2 1.4252490781224330E+01 9.9727704683420502E+00 1.4071338608983901E+01 +383 1 1.5028231562448660E+01 9.5250755219935392E+00 1.4388033217967800E+01 +384 1 1.3476749999999999E+01 9.5250755219935392E+00 1.4388033217967800E+01 diff --git a/examples/interface-LAMMPS/H2O_RPBE-D3_128mol/md.lmp b/examples/interface-LAMMPS/H2O_RPBE-D3_128mol/md.lmp new file mode 100644 index 000000000..44adec5e5 --- /dev/null +++ b/examples/interface-LAMMPS/H2O_RPBE-D3_128mol/md.lmp @@ -0,0 +1,48 @@ +############################################################################### +# MD simulation for NN water +############################################################################### + +############################################################################### +# VARIABLES +############################################################################### +clear +# Configuration files +variable cfgFile string "iceIh_128.data" +# Timesteps +variable numSteps equal 5 +variable dt equal 0.0005 +# NN +variable nnpCutoff equal 6.36 +variable nnpDir string "nnp-data" +# Masses +variable mass_H equal 1.00794 +variable mass_O equal 15.9994 + +############################################################################### +# GENERAL SETUP +############################################################################### +units metal +boundary p p p +atom_style atomic +read_data ${cfgFile} +mass 1 ${mass_H} +mass 2 ${mass_O} +timestep ${dt} +thermo 1 + +############################################################################### +# NN +############################################################################### +pair_style nnp dir ${nnpDir} showew no showewsum 10 resetew no maxew 100 cflength 1.8897261328 cfenergy 0.0367493254 emap "1:H,2:O" +pair_coeff * * ${nnpCutoff} + +############################################################################### +# INTEGRATOR +############################################################################### +fix INT all nve +dump 1 all atom 1 traj.dump + +############################################################################### +# SIMULATION +############################################################################### +run ${numSteps} diff --git a/examples/interface-LAMMPS/H2O_RPBE-D3_128mol/nnp-data/input.nn b/examples/interface-LAMMPS/H2O_RPBE-D3_128mol/nnp-data/input.nn new file mode 100755 index 000000000..5f1ce2e44 --- /dev/null +++ b/examples/interface-LAMMPS/H2O_RPBE-D3_128mol/nnp-data/input.nn @@ -0,0 +1,293 @@ +## ############################################################# +### This is the input file for RuNNer (version 0_44 and upwards) +### ############################################################# +### General remarks: +### - commands can be switched off by using the # character at the BEGINNING of the line +### - the input file can be structured by blank lines and comment lines +### - the order of the keywords is arbitrary +### - if keywords are missing, default values will be used and written to runner.out +### - if mandatory keywords or keyword options are missing, RuNNer will stop with an error message + + +######################################################################################################################## +### general keywords +######################################################################################################################## +nn_type_short 1 # 1=Behler-Parrinello, 2=Pair NN +runner_mode 3 # 1=calculate symmetry functions, 2=fitting mode, 3=predicition mode (mode) +#debug_mode # debugging mode (ldebug) +parallel_mode 1 # parallelization mode (not fully implemented yet) +#detailed_timing # enable detailed timing (lfinetime)(not fully implemented) +number_of_elements 2 # number of elements (nelem) MODE1+2+3+4 +elements O H # specification of elements (element) MODE1+2+3+4 +random_seed 10 # seed for initial random weight parameters and train/test splitting (iseed) MODE1+2 +random_number_type 5 # 1=ran0, 2=ran1, 3=ran2, 4=ran3 +remove_atom_energies # remove atomic energies before fitting (lremoveatomenergies) MODE1+2+3+4 +atom_energy O -74.94518524 # free atom reference energy (atomic zora) +atom_energy H -0.45890771 # free atom reference energy (atomic zora) +energy_threshold 100.0d0 # energythreshold for fitting data in Ha per atom (fitethres) MODE1 +bond_threshold 0.4d0 # threshold for the shortest bond in structure (rmin) MODE1+2+3 + +######################################################################################################################## +### NN structure of the short-range NN +######################################################################################################################## +use_short_nn # use NN for short range interactions (lshort) +#global_output_nodes_short 1 # number of output nodes (nodes_short(num_layersshort)) +global_hidden_layers_short 2 # number of hidden layers (num_layersshort-1) +global_nodes_short 25 25 # number of nodes in hidden layers (nodes_short) +global_activation_short t t l # activation functions (actfunc_short) + +#element_hidden_layers_short H 0 # set number of hidden layers for element +#element_hidden_layers_short Zn 1 # set number of hidden layers for element +#element_hidden_layers_short O 2 # set number of hidden layers for element +#element_nodes_short O 1 9 # set number of nodes in hidden layer (order: element layer nodes) +#element_nodes_short O 2 8 # set number of nodes in hidden layer (order: element layer nodes) +#element_nodes_short Zn 1 7 # set number of nodes in hidden layer (order: element layer nodes) +#element_nodes_short Zn 2 6 # set number of nodes in hidden layer (order: element layer nodes) +#element_activation_short Zn 1 1 s # set activation function for node (order: element layer node function) + +######################################################################################################################## +### NN structure of the electrostatic NN +######################################################################################################################## +#use_electrostatic_nn # use NN for electrostatic interactions (lewald) +#global_output_nodes_electrostatic 1 # number of output nodes (nodes_ewald(num_layersewald)) +#global_hidden_layers_electrostatic 2 # number of hidden layers (num_layersewald-1) +#global_nodes_electrostatic 60 60 # number of nodes in hidden layers (nodes_ewald) +#global_activation_electrostatic t t l # activation functions (actfunc_ewald) +#ewald_alpha 0.2 # alpha for Ewald summation (ewaldalpha)! recommended (alpha 0.2/kmax 10) or (alpha 0.5/kmax >20 ) +#ewald_kmax 10 # parameter Kmax for Ewald summation (ewaldkmax) +#ewald_cutoff 19.0 # Ewald cutoff (ewaldcutoff) + +#element_nodes_electrostatic O 1 5 # set number of nodes in hidden layer (order: element layer nodes) +#element_nodes_electrostatic O 2 4 # set number of nodes in hidden layer (order: element layer nodes) +#element_nodes_electrostatic Zn 1 3 # set number of nodes in hidden layer (order: element layer nodes) +#element_nodes_electrostatic Zn 2 2 # set number of nodes in hidden layer (order: element layer nodes) +#element_activation_electrostatic Zn 1 1 s # set activation function for node (order: element layer node function) + +######################################################################################################################## +### symmetry function generation ( mode 1): +######################################################################################################################## +#use_atom_energies # use atomic energies for fitting (not implemented) (luseatomenergies) MODE1+2+3+4 +use_atom_charges # use atomic charges for fitting(set always true!) (luseatomcharges) MODE1+2+3+4 +test_fraction 0.1 # threshold for splitting between fitting and test set (splitthres) MODE1 +#CAUTION: don't forget use_short_forces below (if you want to generate the training files for the forces) + +######################################################################################################################## +### symmetry function definitions (all modes): +######################################################################################################################## +# INFO: not yet implemented in this file +# INFO: symfunction format: reference atom, type, neighbor element 1 (and neighbor element 2), symfunction parameters +# +# GLOBAL SYMMETRY FUNCTIONS FOR SHORT RANGE NN +# SAMPLE TYPE 1: global_symfunction_short 1 2.0 ! type funccutoff +# SAMPLE TYPE 2: global_symfunction_short 2 7.14214 0.0 11.338 ! type eta rshift funccutoff +# SAMPLE TYPE 3: global_symfunction_short 3 0.03571 -1.0 16.0 7.55891 ! type eta lambda zeta funccutoff +# SAMPLE TYPE 4: global_symfunction_short 4 7.14214 11.338 ! type eta funccutoff +# SAMPLE TYPE 5: global_symfunction_short O 5 1.000 ! central_atom type eta ! CARTESIAN COORDINATES +# SAMPLE TYPE 6: global_symfunction_short O 6 11.338 ! central_atom type funccutoff ! BOND LENGTH +# +# ELEMENT-SPECIFIC SYMMETRY FUNCTIONS FOR SHORT RANGE NN +# SAMPLE TYPE 1: element_symfunction_short O 1 2.0 ! central_atom type funccutoff +# SAMPLE TYPE 2: element_symfunction_short O 2 7.14214 0.0 11.338 ! central_atom type eta rshift funccutoff +# SAMPLE TYPE 3: element_symfunction_short O 3 0.03571 -1.0 16.0 7.55891 ! central_atom type eta lambda zeta funccutoff +# SAMPLE TYPE 4: element_symfunction_short O 4 7.14214 11.338 ! central_atom type eta funccutoff +# SAMPLE TYPE 5: element_symfunction_short O 5 1.000 ! central_atom type eta ! CARTESIAN COORDINATES +# SAMPLE TYPE 6: element_symfunction_short O 6 11.338 ! central_atom type funccutoff ! BOND LENGTH +# +# CUSTOMIZED SYMMETRY FUNCTIONS FOR SHORT RANGE NN +# SAMPLE TYPE 1: symfunction_short O 1 O 2.0 ! central_atom type neighbor_atom funccutoff +# SAMPLE TYPE 2: symfunction_short O 2 O 7.14214 0.0 11.338 ! central_atom type neighbor_atom eta rshift funccutoff +# SAMPLE TYPE 3: symfunction_short O 3 Zn Zn 0.03571 -1.0 16.0 7.55891 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +# SAMPLE TYPE 4: symfunction_short O 4 O 7.14214 11.338 ! central_atom type neighbor_atom eta funccutoff +# SAMPLE TYPE 5: symfunction_short O 5 1.000 ! central_atom type eta ! CARTESIAN COORDIATES +# SAMPLE TYPE 6: symfunction_short O 6 O 11.338 ! central_atom type neighbor_atom funccutoff ! BOND LENGTH + +cutoff_type 2 + +# radial H H +symfunction_short H 2 H 0.001 0.0 12.00 ! central_atom type neighbor_atom eta rshift funccutoff +symfunction_short H 2 H 0.01 0.0 12.00 ! central_atom type neighbor_atom eta rshift funccutoff +symfunction_short H 2 H 0.03 0.0 12.00 ! central_atom type neighbor_atom eta rshift funccutoff +symfunction_short H 2 H 0.06 0.0 12.00 ! central_atom type neighbor_atom eta rshift funccutoff +symfunction_short H 2 H 0.15 1.9 12.00 ! central_atom type neighbor_atom eta rshift funccutoff +symfunction_short H 2 H 0.30 1.9 12.00 ! central_atom type neighbor_atom eta rshift funccutoff +symfunction_short H 2 H 0.60 1.9 12.00 ! central_atom type neighbor_atom eta rshift funccutoff +symfunction_short H 2 H 1.50 1.9 12.00 ! central_atom type neighbor_atom eta rshift funccutoff +# +# radial H O / O H +symfunction_short H 2 O 0.001 0.0 12.00 ! central_atom type neighbor_atom eta rshift funccutoff +symfunction_short H 2 O 0.01 0.0 12.00 ! central_atom type neighbor_atom eta rshift funccutoff +symfunction_short H 2 O 0.03 0.0 12.00 ! central_atom type neighbor_atom eta rshift funccutoff +symfunction_short H 2 O 0.06 0.0 12.00 ! central_atom type neighbor_atom eta rshift funccutoff +symfunction_short H 2 O 0.15 0.9 12.00 ! central_atom type neighbor_atom eta rshift funccutoff +symfunction_short H 2 O 0.30 0.9 12.00 ! central_atom type neighbor_atom eta rshift funccutoff +symfunction_short H 2 O 0.60 0.9 12.00 ! central_atom type neighbor_atom eta rshift funccutoff +symfunction_short H 2 O 1.50 0.9 12.00 ! central_atom type neighbor_atom eta rshift funccutoff +# +symfunction_short O 2 H 0.001 0.0 12.00 ! central_atom type neighbor_atom eta rshift funccutoff +symfunction_short O 2 H 0.01 0.0 12.00 ! central_atom type neighbor_atom eta rshift funccutoff +symfunction_short O 2 H 0.03 0.0 12.00 ! central_atom type neighbor_atom eta rshift funccutoff +symfunction_short O 2 H 0.06 0.0 12.00 ! central_atom type neighbor_atom eta rshift funccutoff +symfunction_short O 2 H 0.15 0.9 12.00 ! central_atom type neighbor_atom eta rshift funccutoff +symfunction_short O 2 H 0.30 0.9 12.00 ! central_atom type neighbor_atom eta rshift funccutoff +symfunction_short O 2 H 0.60 0.9 12.00 ! central_atom type neighbor_atom eta rshift funccutoff +symfunction_short O 2 H 1.50 0.9 12.00 ! central_atom type neighbor_atom eta rshift funccutoff +# +# radial O O +symfunction_short O 2 O 0.001 0.0 12.00 ! central_atom type neighbor_atom eta rshift funccutoff +symfunction_short O 2 O 0.01 0.0 12.00 ! central_atom type neighbor_atom eta rshift funccutoff +symfunction_short O 2 O 0.03 0.0 12.00 ! central_atom type neighbor_atom eta rshift funccutoff +symfunction_short O 2 O 0.06 0.0 12.00 ! central_atom type neighbor_atom eta rshift funccutoff +symfunction_short O 2 O 0.15 4.0 12.00 ! central_atom type neighbor_atom eta rshift funccutoff +symfunction_short O 2 O 0.30 4.0 12.00 ! central_atom type neighbor_atom eta rshift funccutoff +symfunction_short O 2 O 0.60 4.0 12.00 ! central_atom type neighbor_atom eta rshift funccutoff +symfunction_short O 2 O 1.50 4.0 12.00 ! central_atom type neighbor_atom eta rshift funccutoff +# +# angular +symfunction_short H 3 O H 0.2 1.0 1.0 12.00000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff + +symfunction_short O 3 H H 0.07 1.0 1.0 12.00000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction_short H 3 O H 0.07 1.0 1.0 12.00000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction_short O 3 H H 0.07 -1.0 1.0 12.00000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction_short H 3 O H 0.07 -1.0 1.0 12.00000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff + +symfunction_short O 3 H H 0.03 1.0 1.0 12.00000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction_short H 3 O H 0.03 1.0 1.0 12.00000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction_short O 3 H H 0.03 -1.0 1.0 12.00000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction_short H 3 O H 0.03 -1.0 1.0 12.00000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff + +symfunction_short O 3 H H 0.01 1.0 4.0 12.00000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction_short H 3 O H 0.01 1.0 4.0 12.00000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction_short O 3 H H 0.01 -1.0 4.0 12.00000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction_short H 3 O H 0.01 -1.0 4.0 12.00000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff + +symfunction_short O 3 O H 0.03 1.0 1.0 12.00000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction_short O 3 O H 0.03 -1.0 1.0 12.00000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction_short O 3 O H 0.001 1.0 4.0 12.00000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction_short O 3 O H 0.001 -1.0 4.0 12.00000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff + +symfunction_short H 3 O O 0.03 1.0 1.0 12.00000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction_short H 3 O O 0.03 -1.0 1.0 12.00000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction_short H 3 O O 0.001 1.0 4.0 12.00000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction_short H 3 O O 0.001 -1.0 4.0 12.00000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff + +symfunction_short O 3 O O 0.03 1.0 1.0 12.00000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction_short O 3 O O 0.03 -1.0 1.0 12.00000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction_short O 3 O O 0.001 1.0 4.0 12.00000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction_short O 3 O O 0.001 -1.0 4.0 12.00000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff + + +# +# SYMMETRY FUNCTIONS FOR ELECTROSTATIC NN HAVE THE SAME FORMAT, BUT REPLACE "short" by "electrostatic" + +######################################################################################################################## +### fitting (mode 2):general inputs for short range AND electrostatic part: +######################################################################################################################## +epochs 100 # number of epochs (nepochs) MODE2 +points_in_memory 500 # max number of structures in memory (nblock) MODE2 +mix_all_points # training with random order of points (lrandomtrain) MODE2 +#save_kalman_matrices # save Kalman filter matrices (lsavekalman) MODE2 +#read_kalman_matrices # restart using old Kalman filter matrices (lrestkalman) MODE2 +scale_symmetry_functions # scale symmetry functions (lscalesym) MODE2+3+4 +center_symmetry_functions # remove center of mass of structure function values (lcentersym) MODE2+3+4 +#fix_weights # fix some weights (lfixweights) MODE2 +#growth_mode 11 6 # growth mode (lgrowth,ngrowth,growthstep) MODE2 +#use_damping 0.00001d0 # use weight decay (ldampw,dampw) MODE2 +#pdate_single_element 8 # do weight update just for one element (lupdatebyelement,elemupdate) MODE2 +fitting_unit eV # unit for error output in mode 2 (eV or Ha) +#joint_energy_force_update # for each atom do one update for energy and averaged forces together (not yet working well) + +######################################################################################################################## +### fitting options ( mode 2): short range part only: +######################################################################################################################## +optmode_short_energy 1 # optimization mode short range energies(optmodee, 1=Kalman filter, 2=conjugate gradient, 3=steepest descent) +optmode_short_force 1 # optimization mode short range forces (optmodef, 1=Kalman filter, 2=conjugate gradient, 3=steepest descent) +short_energy_error_threshold 0.8 # threshold of adaptive Kalman filter short E (kalmanthreshold) MODE2 +short_force_error_threshold 0.8 # threshold of adaptive Kalman filter short F (kalmanthresholdf) MODE2 +kalman_lambda_short 0.98000 # Kalman parameter short E/F (kalmanlambda) MODE2 +kalman_nue_short 0.99870 # Kalman parameter short E/F (kalmannue) MODE2 +#steepest_descent_step_energy_short 0.01d0 # step size for steepest descent energy (steepeststepe) MODE2 +#steepest_descent_step_force_short 0.01d0 # step size for steepest descent force (steepeststepf) MODE2 +#use_old_weights_short # restart fitting with old weight parameters for short (luseoldweightsshort) MODE2 +#update_worst_short_energies 0.1d0 # percentage of the worst energies used for update (worste) MODE2 +#update_worst_short_forces 0.1d0 # percentage of the worst forces used for update (worstf) MODE2 +force_update_scaling -1.0d0 # scaling factor for the force update (negative value means automatic scaling) (scalefactorf) MODE2 +#short_energy_group 1 # group energies for update (nenergygroup) MODE2 +#short_energy_fraction 1.00 # percentage of energies used for fitting 100%=1.0 (energyrnd) MODE2 +short_force_group 1 # group forces for update (nforcegroup) MODE2 +short_force_fraction 0.05 # percentage of forces used for fitting 100%=1.0 (forcernd) MODE2 +use_short_forces # use forces for fitting (luseforces) MODE2 +#weight_constraint H all fixed # "all" switch +#weight_constraint O interlayer 1 2 free # "interlayer" layer1 layer2 switch +#weight_constraint Zn bias 1 2 free # "bias layer" node switch +#weight_constraint Zn weight 1 3 2 3 free # "weight" layer1 node1 layer2 node2 switch +#weight_constraint Zn node 1 1 free # "node" layer node switch +weights_min -1.0 # minimum value for initial random short range weights +weights_max 1.0 # maximum value for initial random short range weights +precondition_weights # precondition initial weights (lprecond) +#normalize_nodes # normalize input of nodes +repeated_energy_update # calculate error of +nguyen_widrow_weights_short # initialize short + + +######################################################################################################################## +### fitting ( mode 2): electrostatic part only: +######################################################################################################################## +#optmode_charge 1 # optimization mode atomic charges (optmodeq, 1=Kalman filter, 2=conjugate gradient, 3=steepest descent) +#charge_error_threshold 1.0 # threshold of adaptive Kalman filter charge (kalmanthresholde) MODE2 +#kalman_lambda_charge 0.98000 # Kalman parameter charge (kalmanlambdae) MODE2 +#kalman_nue_charge 0.99870 # Kalman parameter charge (kalmannuee) MODE2 +#steepest_descent_step_charge 0.01d0 # step size for steepest descent charge (steepeststepq) MODE2 +#use_old_weights_charge # restart fitting with old weight parameters for charge(luseoldweightscharge) MODE2 +#update_worst_charges 0.1d0 # percentage of the worst charges used for update (worstq) MODE2 +#charge_group 20 # group charges for update (nchargegroup) MODE2 +#charge_fraction 1.00 # percentage of charges used for fitting 100%=1.0 (chargernd) MODE2 +#weighte_constraint O all fixed # "all" switch +#weighte_constraint O interlayer 1 2 free # "interlayer" layer1 layer2 switch +#weighte_constraint Zn bias 1 2 free # "bias layer" node switch +#weighte_constraint Zn weight 1 3 2 3 free # "weight" layer1 node1 layer2 node2 switch +#weighte_constraint Zn node 2 1 free # "node" layer node switch +#precondition_weights # precondition initial weights (lprecond) +#nguyen_widrow_weights_ewald # initialize short +#weightse_min -1.0 # minimum value for initial random charge weights +#weightse_max 1.0 # maximum value for initial random charge weights + +######################################################################################################################## +### options for charge constraint in mode 2 (not tested! not parallel!) +######################################################################################################################## +#use_charge_constraint # use total charge constraint (lchargeconstraint) MODE2 +#total_charge_error_threshold 0.0000001 # threshold of adaptive Kalman filter charge constraint(kalmanthresholdc) MODE2 +#kalman_lambda_charge_constraint 0.98000 # Kalman parameter charge constraint (kalmanlambdac) MODE2 +#kalman_nue_charge_constraint 0.99870 # Kalman parameter charge constraint (kalmannuec) MODE2 + +######################################################################################################################## +### output options for mode 2 (fitting): +######################################################################################################################## +#write_weights_epoch 1 # write set of weight parameters every ith epoch (iwriteweight) MODE2 +#write_temporary_weights # write temporary weights each data block (lwritetmpweights) MODE2 +#write_trainpoints # write trainpoints.out and testpoints.out files (lwritetrainpoints) MODE2 +#write_traincharges # write traincharges.out and testcharges.out files (lwritetraincharges) MODE2 +#write_trainforces # write trainforces.out and testforces.out files (lwritetrainforces) MODE2 + +######################################################################################################################## +### output options for mode 3 (prediction): +######################################################################################################################## +calculate_forces # calculate forces (ldoforces) MODE3 +#calculate_stress # calculate stress (ldostress)(not fully implemented) MODE3 +#write_pdb # write predicted structure in pdb format (lwritepdb) MODE3 +#write_xyz # write predicted structure in xyz format (lwritexyz) MODE3 +#write_pov # write predicted structure in pov format (lwritepov) MODE3 +#write_pwscf # write predicted structure in pwscf format (lwritepw) MODE3 + +######################################################################################################################## +### output options for debug.out file +######################################################################################################################## +#print_all_short_weights +#print_all_electrostatic_weights + +######################################################################################################################## +### options for mode 4 (not yet working) +######################################################################################################################## +#symfunction_check_threshold 0.001d0 # threshold for symmetry function check (symthres) MODE4 +#charge_check_threshold 0.0002d0 # threshold for atomic charge check (chargethres) MODE4 +#force_check_threshold 0.0003d0 # threshold for atomic force check (forcethres) MODE4 +#energy_check_threshold 0.0004d0 # threshold for atomic energy check (energythres)(not yet implemented) MODE4 diff --git a/examples/interface-LAMMPS/H2O_RPBE-D3_128mol/nnp-data/runner.out b/examples/interface-LAMMPS/H2O_RPBE-D3_128mol/nnp-data/runner.out new file mode 100644 index 000000000..c315f6bb4 --- /dev/null +++ b/examples/interface-LAMMPS/H2O_RPBE-D3_128mol/nnp-data/runner.out @@ -0,0 +1,763 @@ + ------------------------------------------------------------- + ---------------------- Welcome to the ----------------------- + Ruhr-University Neural Network Energy Representation - RuNNer + ----------------- RuNNer version 2011-09-08 ----------------- + ----------------- (c) Dr. Joerg Behler ----------------- + ------------ Lehrstuhl fuer Theoretische Chemie ----------- + ------------ Ruhr-Universitaet Bochum ----------- + ------------ 44780 Bochum, Germany ----------- + ------------------------------------------------------------- + ------------------------------------------------------------- + When using RuNNer, please cite the following papers: + ------------------------------------------------------------- + For general high-dimensional NNs: + J. Behler and M. Parrinello, Phys. Rev. Lett. 98, 146401 (2007). + J. Behler, J. Chem. Phys. 134, 074106 (2011). + ------------------------------------------------------------- + For high-dimensional NNs including electrostatics: + N. Artrith, T. Morawietz, and J. Behler, Phys. Rev. B 83, 153101 (2011). + ------------------------------------------------------------- + Reviews on NN potentials: + C.M. Handley, and P.L.A. Popelier, J. Phys. Chem. A 114, 3371 (2010). + J. Behler, Phys. Chem. Chem. Phys. 13, 17930 (2011). + ------------------------------------------------------------- + General job information: + ------------------------------------------------------------- + Executing host : tmorawie-Aspire-T3-7 + User name : + Starting date : 1.10.2017 + Starting time : 21 h 48 min + Working directory : + ------------------------------------------------------------- + Information on this RuNNer executable: + ------------------------------------------------------------- + Serial run requested + ------------------------------------------------------------- + Reading control parameters from input.nn + ============================================================= + ------------------------------------------------------------- + ============================================================= + General input parameters: + ------------------------------------------------------------- + Short range NN is on + Electrostatic NN is off + NNTB is off + ------------------------------------------------------------- + RuNNer nn_type_short 1 + RuNNer is started in mode for fitting (2) + debugging mode is F + parallelization mode 1 + enable detailed time measurement F + enable detailed time measurement at epoch level F + silent mode F + force check F + number of elements 2 + elements (sorted): + 1 H + 8 O + seed for random number generator 10 + random number generator type 1 + remove free atom reference energies T + shortest allowed bond in structure 0.400 + Cutoff_type for symmetry function is 2 + vdW_type is 0 + No vdW interactions included + ------------------------------------------------------------- + Short range NN specifications: + ------------------------------------------------------------- + global hidden layers short range NN 2 + global nodes hidden layers short NN 25 25 + global activation functions short ttl + ------------------------------------------------------------- + General fitting parameters: + ------------------------------------------------------------- + number of fitting epochs 100 + print date and time for each epoch F + number of data sets in memory 500 + Fitting mode 1 (online learning) selected + random training F + Randomly mixing all points in training set T + save Kalman filter data F + restart from old Kalman filter data F + rescale symmetry functions T + min value of scaled short range symmetry functions 0.000 + max value of scaled short range symmetry functions 1.000 + remove CMS from symmetry functions T + calculate symmetry function correlation F + weight analysis F + environment analysis F + find contradictions F + fix some weights F + using growth mode for fitting F + global fit of short and charge NN (not implemented) F + error unit for fitting eV + Reading formatted files + Writing formatted files + Resetting Kalman filter matrices each epoch F + Preconditioning of weights is switched on + ------------------------------------------------------------- + Fitting parameters short range part: + ------------------------------------------------------------- + using forces for fitting T + using Kalman filter optimization (1) for short range energy + using Kalman filter optimization (1) for short range forces + short energy error threshold 0.80000000 + short force error threshold 0.80000000 + Kalman lambda (short) 0.98000000 + Kalman nue (short) 0.99870000 + Kalman damp (short energy) 1.00000000 + Kalman damp (short force) 1.00000000 + restart fit with old weights (short) F + automatic scaling factor for force update selected + grouping energies in blocks of 1 + fraction of energies used for update 1.000 + grouping forces in blocks of 1 + fraction of forces used for update 0.050 + weights_min -1.000 + weights_max 1.000 + Using Nguyen Widrow weights for short range NN + Using repeated energy updates after each force update + max_energy 10000.000 + max force component used for fitting 10000.000 Ha/Bohr + noise energy threshold 0.00000000 Ha/atom + noise force threshold 0.00000000 Ha/Bohr + restart fit with old weights (charge) F + ------------------------------------------------------------- + Fitting output options: + ------------------------------------------------------------- + write weights in every epoch 1 + write temporary weights each epoch F + write trainpoints.out and testpoints.out F + write trainforces.out and testforces.out F + ============================================================= + Element pairs: 3 + pair 1 H H + pair 2 H O + pair 3 O O + ============================================================= + => short range NN weights type 1 H 1376 + => short range NN weights type 1 O 1451 + ------------------------------------------------------------- + atomic reference energies read from input.nn: + H -0.45890771 + O -74.94518524 + ------------------------------------------------------------- + ------------------------------------------------- + Atomic short range NN for element: H + architecture 27 25 25 1 + ------------------------------------------------- + 1 G t t l + 2 G t t + 3 G t t + 4 G t t + 5 G t t + 6 G t t + 7 G t t + 8 G t t + 9 G t t + 10 G t t + 11 G t t + 12 G t t + 13 G t t + 14 G t t + 15 G t t + 16 G t t + 17 G t t + 18 G t t + 19 G t t + 20 G t t + 21 G t t + 22 G t t + 23 G t t + 24 G t t + 25 G t t + 26 G + 27 G + ------------------------------------------------- + Atomic short range NN for element: O + architecture 30 25 25 1 + ------------------------------------------------- + 1 G t t l + 2 G t t + 3 G t t + 4 G t t + 5 G t t + 6 G t t + 7 G t t + 8 G t t + 9 G t t + 10 G t t + 11 G t t + 12 G t t + 13 G t t + 14 G t t + 15 G t t + 16 G t t + 17 G t t + 18 G t t + 19 G t t + 20 G t t + 21 G t t + 22 G t t + 23 G t t + 24 G t t + 25 G t t + 26 G + 27 G + 28 G + 29 G + 30 G + ------------------------------------------------------------- + ------------------------------------------------------------- + short range atomic symmetry functions element H : + ------------------------------------------------------------- + 1 H 2 H 0.001 0.000 12.000 + 2 H 2 O 0.001 0.000 12.000 + 3 H 2 H 0.010 0.000 12.000 + 4 H 2 O 0.010 0.000 12.000 + 5 H 2 H 0.030 0.000 12.000 + 6 H 2 O 0.030 0.000 12.000 + 7 H 2 H 0.060 0.000 12.000 + 8 H 2 O 0.060 0.000 12.000 + 9 H 2 O 0.150 0.900 12.000 + 10 H 2 H 0.150 1.900 12.000 + 11 H 2 O 0.300 0.900 12.000 + 12 H 2 H 0.300 1.900 12.000 + 13 H 2 O 0.600 0.900 12.000 + 14 H 2 H 0.600 1.900 12.000 + 15 H 2 O 1.500 0.900 12.000 + 16 H 2 H 1.500 1.900 12.000 + 17 H 3 O O 0.001 -1.000 4.000 12.000 + 18 H 3 O O 0.001 1.000 4.000 12.000 + 19 H 3 H O 0.010 -1.000 4.000 12.000 + 20 H 3 H O 0.010 1.000 4.000 12.000 + 21 H 3 H O 0.030 -1.000 1.000 12.000 + 22 H 3 O O 0.030 -1.000 1.000 12.000 + 23 H 3 H O 0.030 1.000 1.000 12.000 + 24 H 3 O O 0.030 1.000 1.000 12.000 + 25 H 3 H O 0.070 -1.000 1.000 12.000 + 26 H 3 H O 0.070 1.000 1.000 12.000 + 27 H 3 H O 0.200 1.000 1.000 12.000 + ------------------------------------------------------------- + short range atomic symmetry functions element O : + ------------------------------------------------------------- + 1 O 2 H 0.001 0.000 12.000 + 2 O 2 O 0.001 0.000 12.000 + 3 O 2 H 0.010 0.000 12.000 + 4 O 2 O 0.010 0.000 12.000 + 5 O 2 H 0.030 0.000 12.000 + 6 O 2 O 0.030 0.000 12.000 + 7 O 2 H 0.060 0.000 12.000 + 8 O 2 O 0.060 0.000 12.000 + 9 O 2 H 0.150 0.900 12.000 + 10 O 2 O 0.150 4.000 12.000 + 11 O 2 H 0.300 0.900 12.000 + 12 O 2 O 0.300 4.000 12.000 + 13 O 2 H 0.600 0.900 12.000 + 14 O 2 O 0.600 4.000 12.000 + 15 O 2 H 1.500 0.900 12.000 + 16 O 2 O 1.500 4.000 12.000 + 17 O 3 H O 0.001 -1.000 4.000 12.000 + 18 O 3 O O 0.001 -1.000 4.000 12.000 + 19 O 3 H O 0.001 1.000 4.000 12.000 + 20 O 3 O O 0.001 1.000 4.000 12.000 + 21 O 3 H H 0.010 -1.000 4.000 12.000 + 22 O 3 H H 0.010 1.000 4.000 12.000 + 23 O 3 H H 0.030 -1.000 1.000 12.000 + 24 O 3 H O 0.030 -1.000 1.000 12.000 + 25 O 3 O O 0.030 -1.000 1.000 12.000 + 26 O 3 H H 0.030 1.000 1.000 12.000 + 27 O 3 H O 0.030 1.000 1.000 12.000 + 28 O 3 O O 0.030 1.000 1.000 12.000 + 29 O 3 H H 0.070 -1.000 1.000 12.000 + 30 O 3 H H 0.070 1.000 1.000 12.000 + ------------------------------------------------------------- + ============================================================= + Short range symmetry function values for element H + Training set: min max average range stddev range/stddev + 1 1.08820166 9.61664191 2.27010957 8.52844025 0.67905126 12.55934675 + 2 0.73274439 5.00285593 1.32770247 4.27011154 0.33947875 12.57843560 + 3 0.76010784 7.14279430 1.64774215 6.38268646 0.50787220 12.56750510 + 4 0.54842286 3.76617712 1.01670377 3.21775426 0.25371408 12.68260038 + 5 0.40080665 4.14698324 0.90960293 3.74617659 0.29767827 12.58464928 + 6 0.36209352 2.26782394 0.64948159 1.90573042 0.14840688 12.84125372 + 7 0.18919104 2.22926527 0.45709219 2.04007423 0.15981814 12.76497306 + 8 0.26704179 1.32087424 0.42402180 1.05383245 0.08052469 13.08707241 + 9 0.24513100 0.94751161 0.36245498 0.70238061 0.05302135 13.24712808 + 10 0.22248910 2.75962160 0.53908297 2.53713250 0.20144483 12.59467648 + 11 0.14743602 0.55599271 0.26770844 0.40855669 0.02622286 15.58017144 + 12 0.09911093 1.72654053 0.29558182 1.62742961 0.11624728 13.99972154 + 13 0.06509370 0.34521758 0.18515554 0.28012388 0.01979620 14.15038653 + 14 0.03165353 0.91293170 0.15022568 0.88127817 0.05356102 16.45372335 + 15 0.00292028 0.26453982 0.07647336 0.26161954 0.01882873 13.89470008 + 16 0.00032145 0.28696426 0.04576411 0.28664280 0.02332396 12.28962591 + 17 0.00024694 0.13848731 0.01769645 0.13824037 0.00975155 14.17625238 + 18 0.00509928 0.58319174 0.02387213 0.57809245 0.03783143 15.28074516 + 19 0.00032283 0.21613962 0.01707776 0.21581679 0.01403877 15.37290860 + 20 0.04964751 1.68516174 0.14547905 1.63551423 0.10963926 14.91723093 + 21 0.00340735 0.31637072 0.01843375 0.31296337 0.02014554 15.53512090 + 22 0.00013121 0.10258349 0.00637228 0.10245228 0.00661279 15.49303892 + 23 0.03381316 0.91618561 0.08129197 0.88237245 0.05797329 15.22032851 + 24 0.00041708 0.15785967 0.00466943 0.15744258 0.00987541 15.94288581 + 25 0.00073529 0.05922563 0.00370533 0.05849034 0.00331643 17.63652432 + 26 0.00898283 0.19426086 0.02409145 0.18527802 0.01099384 16.85289765 + 27 0.00021228 0.00877778 0.00205345 0.00856550 0.00058939 14.53285583 + ============================================================= + Short range symmetry function values for element O + Training set: min max average range stddev range/stddev + 1 1.51704408 10.00571199 2.65540493 8.48866791 0.67827580 12.51506818 + 2 0.44676639 4.61954094 0.96635039 4.17277455 0.33699835 12.38218095 + 3 1.19393110 7.53235441 2.03340754 6.33842331 0.50623946 12.52060290 + 4 0.27576036 3.38621310 0.65964022 3.11045274 0.25013457 12.43511732 + 5 0.82185540 4.53564813 1.29896319 3.71379273 0.29459972 12.60623291 + 6 0.10517054 1.89098775 0.30691499 1.78581722 0.14204176 12.57248018 + 7 0.56949142 2.61543286 0.84804361 2.04594145 0.15719814 13.01504857 + 8 0.02510499 0.93641034 0.11148148 0.91130535 0.06982698 13.05090541 + 9 0.51354162 1.85453418 0.72490995 1.34099256 0.09805384 13.67608367 + 10 0.11878949 2.91214569 0.47503643 2.79335620 0.23451824 11.91104026 + 11 0.35269317 1.06283651 0.53541688 0.71014334 0.04523146 15.70020801 + 12 0.03042431 2.52776428 0.31674668 2.49733996 0.21033110 11.87337451 + 13 0.15980023 0.63121818 0.37031107 0.47141796 0.03083031 15.29072968 + 14 0.00278681 2.30300578 0.17751594 2.30021897 0.18601471 12.36579047 + 15 0.00956410 0.39085233 0.15294672 0.38128823 0.02793369 13.64976440 + 16 0.00000388 2.03670688 0.05419013 2.03670300 0.14308068 14.23464766 + 17 0.00247262 0.34335401 0.01669737 0.34088138 0.02192654 15.54651970 + 18 0.00002235 0.05631932 0.00095576 0.05629696 0.00336400 16.73513987 + 19 0.05478537 3.01825976 0.20405479 2.96347439 0.20106503 14.73888523 + 20 0.00137952 0.49878800 0.01280285 0.49740848 0.03186792 15.60843880 + 21 0.00668528 0.26739583 0.03086548 0.26071055 0.01710331 15.24328402 + 22 0.01702140 1.41677965 0.07632979 1.39975825 0.09294416 15.06020728 + 23 0.01975983 0.40756378 0.04885157 0.38780395 0.02549673 15.20994744 + 24 0.00059298 0.23324051 0.00721240 0.23264753 0.01451396 16.02922700 + 25 0.00001114 0.03528577 0.00042610 0.03527463 0.00205086 17.19991210 + 26 0.01730932 0.82245410 0.05087415 0.80514478 0.05285661 15.23262302 + 27 0.00409805 0.78557031 0.03695444 0.78147226 0.05052698 15.46643589 + 28 0.00004052 0.09844807 0.00121380 0.09840754 0.00580467 16.95316003 + 29 0.00603746 0.09867475 0.01615353 0.09263729 0.00553094 16.74893111 + 30 0.00295955 0.15478538 0.01164325 0.15182583 0.00895405 16.95611582 + ------------------------------------------------------------- + Energies in training set (Ha/atom): + Emin Emax average stddev range + Eshort -0.237834 -0.194898 -0.233674 0.004123 0.042936 + Eelec 0.000000 0.000000 0.000000 0.000000 0.000000 + Etot -0.237834 -0.194898 -0.233674 0.004123 0.042936 + ------------------------------------------------------------- + Energies in training set (eV/atom): + Emin Emax average stddev range + Eshort -6.471691 -5.303358 -6.358496 0.112195 1.168333 + Eelec 0.000000 0.000000 0.000000 0.000000 0.000000 + Etot -6.471691 -5.303358 -6.358496 0.112195 1.168333 + ------------------------------------------------------------- + Force vectors in training set (Ha/Bohr): + Fmin Fmax average stddev range + H 0.000000 0.554899 0.028951 0.022497 0.554899 + O 0.000000 0.579827 0.039031 0.030369 0.579827 + ------------------------------------------------------------- + Force vectors in training set (eV/Bohr): + Fmin Fmax average stddev range + H 0.000000 15.099358 0.787786 0.612166 15.099358 + O 0.000000 15.777662 1.062062 0.826374 15.777662 + ------------------------------------------------------------- + Force components in training set (Ha/Bohr): + Fmin Fmax range + H 0.000000 0.554899 0.554899 + O 0.000000 0.579827 0.579827 + ------------------------------------------------------------- + Force components in training set (eV/Bohr): + Fmin Fmax range + H 0.000000 15.099358 15.099358 + O 0.000000 15.777662 15.777662 + ------------------------------------------------------------- + number of training points 6530 + number of training atoms 528576 + number of training forces 1585728 + number of testing points 711 + number of testing atoms 60072 + number of testing forces 180216 + ------------------------------------------------------------- + Number of atoms for each element: + training: testing: + 1 H 352384 40048 + 2 O 176192 20024 + ============================================================= + Weight Preconditioner: + Warning: Forces are not used for preconditioning + ---------------------- + ------------------------------------------------------------- + Final preconditioning of the output values: + -------------------------------------------- + Minimum NN Eshort 0.105071 + Maximum NN Eshort 1.248200 + Average NN Eshort 0.561065 + Stddev NN Eshort 0.107587 + Factor for connecting short range weights: 0.038324 + ============================================================= + ------------------------------------------------------------- + initialization time (min): 0.23 + ------------------------------------------------------------- + Did you check your output file for warnings? ;-) + ------------------------------------------------------------- + ### WARNING ### just short range energies below 10000.000 Ha/atom are used for fitting and Eshort RMSE! + => Fitted energy range has width of 0.043 Ha/atom = 1.168 eV/atom + => Number of short range training energies below max_energy: 6530 + ### WARNING ### just force components below 10000.000 Ha/Bohr are used for fitting and Fshort RMSE! + H => Fitted force range has width of 0.555 Ha/Bohr = 15.099 eV/Bohr + H => Number of short range training force components below max_force: 1057152 + O => Fitted force range has width of 0.580 Ha/Bohr = 15.778 eV/Bohr + O => Number of short range training force components below max_force: 528576 + ------------------------------------------------------------------------------- + RMSEs (energies: eV/atom, forces: eV/Bohr): + --- E_short: --- - time - + /atom min + epoch train test + ENERGY 0 0.137885 0.137440 13.40 + FORCES 0 0.953212 0.954075 + ------------------------------------------------------------------------------- + ENERGY 1 0.008608 0.009302 30.03 + FORCES 1 0.178297 0.177654 + INFORMATION USED FOR UPDATE (E,F) 1 1025 985 + ------------------------------------------------------------------------------- + ENERGY 2 0.001657 0.001548 33.67 + FORCES 2 0.074833 0.076350 + INFORMATION USED FOR UPDATE (E,F) 2 6921 6822 + ------------------------------------------------------------------------------- + ENERGY 3 0.001135 0.001090 40.26 + FORCES 3 0.053151 0.052558 + INFORMATION USED FOR UPDATE (E,F) 3 19810 18205 + ------------------------------------------------------------------------------- + ENERGY 4 0.000959 0.000929 43.39 + FORCES 4 0.047588 0.046885 + INFORMATION USED FOR UPDATE (E,F) 4 25163 23000 + ------------------------------------------------------------------------------- + ENERGY 5 0.000894 0.000878 44.27 + FORCES 5 0.044461 0.043745 + INFORMATION USED FOR UPDATE (E,F) 5 25976 23638 + ------------------------------------------------------------------------------- + ENERGY 6 0.000871 0.000856 45.16 + FORCES 6 0.042839 0.042182 + INFORMATION USED FOR UPDATE (E,F) 6 26978 24695 + ------------------------------------------------------------------------------- + ENERGY 7 0.000837 0.000839 45.28 + FORCES 7 0.041762 0.041118 + INFORMATION USED FOR UPDATE (E,F) 7 27317 25064 + ------------------------------------------------------------------------------- + ENERGY 8 0.000810 0.000822 43.50 + FORCES 8 0.040881 0.040230 + INFORMATION USED FOR UPDATE (E,F) 8 27532 25269 + ------------------------------------------------------------------------------- + ENERGY 9 0.000791 0.000807 42.98 + FORCES 9 0.040411 0.039750 + INFORMATION USED FOR UPDATE (E,F) 9 27655 25373 + ------------------------------------------------------------------------------- + ENERGY 10 0.000777 0.000789 43.19 + FORCES 10 0.039922 0.039246 + INFORMATION USED FOR UPDATE (E,F) 10 27634 25383 + ------------------------------------------------------------------------------- + ENERGY 11 0.000765 0.000781 43.01 + FORCES 11 0.039475 0.038784 + INFORMATION USED FOR UPDATE (E,F) 11 27895 25648 + ------------------------------------------------------------------------------- + ENERGY 12 0.000756 0.000776 42.34 + FORCES 12 0.039045 0.038362 + INFORMATION USED FOR UPDATE (E,F) 12 27847 25572 + ------------------------------------------------------------------------------- + ENERGY 13 0.000757 0.000775 43.22 + FORCES 13 0.038885 0.038213 + INFORMATION USED FOR UPDATE (E,F) 13 27725 25493 + ------------------------------------------------------------------------------- + ENERGY 14 0.000745 0.000761 43.43 + FORCES 14 0.038561 0.037889 + INFORMATION USED FOR UPDATE (E,F) 14 27941 25722 + ------------------------------------------------------------------------------- + ENERGY 15 0.000738 0.000760 42.99 + FORCES 15 0.038353 0.037675 + INFORMATION USED FOR UPDATE (E,F) 15 28012 25761 + ------------------------------------------------------------------------------- + ENERGY 16 0.000734 0.000756 43.03 + FORCES 16 0.038139 0.037446 + INFORMATION USED FOR UPDATE (E,F) 16 28233 26008 + ------------------------------------------------------------------------------- + ENERGY 17 0.000726 0.000746 43.37 + FORCES 17 0.037906 0.037208 + INFORMATION USED FOR UPDATE (E,F) 17 28216 25967 + ------------------------------------------------------------------------------- + ENERGY 18 0.000722 0.000741 43.11 + FORCES 18 0.037749 0.037047 + INFORMATION USED FOR UPDATE (E,F) 18 27697 25449 + ------------------------------------------------------------------------------- + ENERGY 19 0.000718 0.000737 42.80 + FORCES 19 0.037571 0.036870 + INFORMATION USED FOR UPDATE (E,F) 19 28022 25787 + ------------------------------------------------------------------------------- + ENERGY 20 0.000716 0.000736 42.83 + FORCES 20 0.037481 0.036784 + INFORMATION USED FOR UPDATE (E,F) 20 28142 25897 + ------------------------------------------------------------------------------- + ENERGY 21 0.000711 0.000734 43.16 + FORCES 21 0.037347 0.036657 + INFORMATION USED FOR UPDATE (E,F) 21 28254 26023 + ------------------------------------------------------------------------------- + ENERGY 22 0.000710 0.000730 43.97 + FORCES 22 0.037265 0.036583 + INFORMATION USED FOR UPDATE (E,F) 22 28388 26151 + ------------------------------------------------------------------------------- + ENERGY 23 0.000706 0.000726 43.33 + FORCES 23 0.037114 0.036428 + INFORMATION USED FOR UPDATE (E,F) 23 27798 25551 + ------------------------------------------------------------------------------- + ENERGY 24 0.000702 0.000723 44.24 + FORCES 24 0.036964 0.036273 + INFORMATION USED FOR UPDATE (E,F) 24 27977 25739 + ------------------------------------------------------------------------------- + ENERGY 25 0.000698 0.000719 43.36 + FORCES 25 0.036876 0.036187 + INFORMATION USED FOR UPDATE (E,F) 25 28032 25791 + ------------------------------------------------------------------------------- + ENERGY 26 0.000696 0.000717 44.09 + FORCES 26 0.036802 0.036116 + INFORMATION USED FOR UPDATE (E,F) 26 28088 25840 + ------------------------------------------------------------------------------- + ENERGY 27 0.000694 0.000715 43.89 + FORCES 27 0.036706 0.036026 + INFORMATION USED FOR UPDATE (E,F) 27 28029 25776 + ------------------------------------------------------------------------------- + ENERGY 28 0.000692 0.000713 43.18 + FORCES 28 0.036630 0.035964 + INFORMATION USED FOR UPDATE (E,F) 28 28011 25774 + ------------------------------------------------------------------------------- + ENERGY 29 0.000689 0.000712 43.16 + FORCES 29 0.036566 0.035901 + INFORMATION USED FOR UPDATE (E,F) 29 27905 25664 + ------------------------------------------------------------------------------- + ENERGY 30 0.000687 0.000711 43.67 + FORCES 30 0.036549 0.035896 + INFORMATION USED FOR UPDATE (E,F) 30 28219 25963 + ------------------------------------------------------------------------------- + ENERGY 31 0.000685 0.000709 43.00 + FORCES 31 0.036447 0.035794 + INFORMATION USED FOR UPDATE (E,F) 31 27996 25753 + ------------------------------------------------------------------------------- + ENERGY 32 0.000683 0.000707 43.61 + FORCES 32 0.036374 0.035722 + INFORMATION USED FOR UPDATE (E,F) 32 28176 25939 + ------------------------------------------------------------------------------- + ENERGY 33 0.000682 0.000708 43.95 + FORCES 33 0.036312 0.035666 + INFORMATION USED FOR UPDATE (E,F) 33 28160 25916 + ------------------------------------------------------------------------------- + ENERGY 34 0.000680 0.000705 43.70 + FORCES 34 0.036233 0.035586 + INFORMATION USED FOR UPDATE (E,F) 34 27911 25665 + ------------------------------------------------------------------------------- + ENERGY 35 0.000678 0.000704 44.64 + FORCES 35 0.036182 0.035533 + INFORMATION USED FOR UPDATE (E,F) 35 28197 25970 + ------------------------------------------------------------------------------- + ENERGY 36 0.000677 0.000703 43.73 + FORCES 36 0.036160 0.035514 + INFORMATION USED FOR UPDATE (E,F) 36 27893 25658 + ------------------------------------------------------------------------------- + ENERGY 37 0.000675 0.000703 44.80 + FORCES 37 0.036112 0.035468 + INFORMATION USED FOR UPDATE (E,F) 37 28245 26010 + ------------------------------------------------------------------------------- + ENERGY 38 0.000674 0.000701 44.67 + FORCES 38 0.036072 0.035430 + INFORMATION USED FOR UPDATE (E,F) 38 28208 25974 + ------------------------------------------------------------------------------- + ENERGY 39 0.000672 0.000701 43.83 + FORCES 39 0.036005 0.035361 + INFORMATION USED FOR UPDATE (E,F) 39 28092 25852 + ------------------------------------------------------------------------------- + ENERGY 40 0.000670 0.000700 44.15 + FORCES 40 0.036002 0.035362 + INFORMATION USED FOR UPDATE (E,F) 40 28143 25921 + ------------------------------------------------------------------------------- + ENERGY 41 0.000669 0.000700 44.55 + FORCES 41 0.035943 0.035304 + INFORMATION USED FOR UPDATE (E,F) 41 28108 25880 + ------------------------------------------------------------------------------- + ENERGY 42 0.000667 0.000698 43.63 + FORCES 42 0.035897 0.035260 + INFORMATION USED FOR UPDATE (E,F) 42 28323 26094 + ------------------------------------------------------------------------------- + ENERGY 43 0.000666 0.000698 45.04 + FORCES 43 0.035864 0.035228 + INFORMATION USED FOR UPDATE (E,F) 43 28358 26124 + ------------------------------------------------------------------------------- + ENERGY 44 0.000665 0.000697 43.56 + FORCES 44 0.035834 0.035197 + INFORMATION USED FOR UPDATE (E,F) 44 28223 25984 + ------------------------------------------------------------------------------- + ENERGY 45 0.000663 0.000696 43.65 + FORCES 45 0.035815 0.035180 + INFORMATION USED FOR UPDATE (E,F) 45 28311 26087 + ------------------------------------------------------------------------------- + ENERGY 46 0.000662 0.000695 43.93 + FORCES 46 0.035766 0.035129 + INFORMATION USED FOR UPDATE (E,F) 46 28158 25945 + ------------------------------------------------------------------------------- + ENERGY 47 0.000661 0.000694 43.49 + FORCES 47 0.035700 0.035060 + INFORMATION USED FOR UPDATE (E,F) 47 27948 25731 + ------------------------------------------------------------------------------- + ENERGY 48 0.000660 0.000692 43.46 + FORCES 48 0.035666 0.035029 + INFORMATION USED FOR UPDATE (E,F) 48 28353 26136 + ------------------------------------------------------------------------------- + ENERGY 49 0.000659 0.000690 43.28 + FORCES 49 0.035635 0.034996 + INFORMATION USED FOR UPDATE (E,F) 49 28069 25843 + ------------------------------------------------------------------------------- + ENERGY 50 0.000658 0.000689 43.87 + FORCES 50 0.035610 0.034970 + INFORMATION USED FOR UPDATE (E,F) 50 28468 26223 + ------------------------------------------------------------------------------- + ENERGY 51 0.000656 0.000689 43.53 + FORCES 51 0.035561 0.034914 + INFORMATION USED FOR UPDATE (E,F) 51 28555 26327 + ------------------------------------------------------------------------------- + ENERGY 52 0.000656 0.000689 43.64 + FORCES 52 0.035540 0.034893 + INFORMATION USED FOR UPDATE (E,F) 52 28442 26209 + ------------------------------------------------------------------------------- + ENERGY 53 0.000655 0.000688 43.76 + FORCES 53 0.035512 0.034868 + INFORMATION USED FOR UPDATE (E,F) 53 28396 26172 + ------------------------------------------------------------------------------- + ENERGY 54 0.000654 0.000687 43.25 + FORCES 54 0.035489 0.034843 + INFORMATION USED FOR UPDATE (E,F) 54 27810 25576 + ------------------------------------------------------------------------------- + ENERGY 55 0.000652 0.000687 43.54 + FORCES 55 0.035468 0.034822 + INFORMATION USED FOR UPDATE (E,F) 55 28133 25912 + ------------------------------------------------------------------------------- + ENERGY 56 0.000651 0.000687 44.34 + FORCES 56 0.035442 0.034793 + INFORMATION USED FOR UPDATE (E,F) 56 28348 26119 + ------------------------------------------------------------------------------- + ENERGY 57 0.000650 0.000685 44.27 + FORCES 57 0.035404 0.034753 + INFORMATION USED FOR UPDATE (E,F) 57 28142 25919 + ------------------------------------------------------------------------------- + ENERGY 58 0.000650 0.000685 44.18 + FORCES 58 0.035374 0.034722 + INFORMATION USED FOR UPDATE (E,F) 58 28031 25806 + ------------------------------------------------------------------------------- + ENERGY 59 0.000649 0.000685 45.48 + FORCES 59 0.035336 0.034682 + INFORMATION USED FOR UPDATE (E,F) 59 28298 26071 + ------------------------------------------------------------------------------- + ENERGY 60 0.000649 0.000684 43.22 + FORCES 60 0.035323 0.034666 + INFORMATION USED FOR UPDATE (E,F) 60 28192 25965 + ------------------------------------------------------------------------------- + ENERGY 61 0.000648 0.000685 44.46 + FORCES 61 0.035308 0.034650 + INFORMATION USED FOR UPDATE (E,F) 61 28704 26478 + ------------------------------------------------------------------------------- + ENERGY 62 0.000647 0.000683 45.83 + FORCES 62 0.035292 0.034632 + INFORMATION USED FOR UPDATE (E,F) 62 28134 25903 + ------------------------------------------------------------------------------- + ENERGY 63 0.000646 0.000683 46.50 + FORCES 63 0.035258 0.034599 + INFORMATION USED FOR UPDATE (E,F) 63 28298 26064 + 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1.5028231562448660E+01 1.7442755219935400E+00 1.4388033217967800E+01 +336 1 1.3476749999999999E+01 1.7442755219935400E+00 1.4388033217967800E+01 +337 2 1.4252490781224330E+01 9.9727704683420502E+00 3.9845996089839000E+00 +338 1 1.3476749999999999E+01 9.5250755219935392E+00 3.6679050000000002E+00 +339 1 1.4252490781224330E+01 9.9727704683420502E+00 4.9345996089839002E+00 +340 2 1.4252490781224330E+01 1.2566888468342050E+01 3.1669460898389978E-01 +341 1 1.4252490781224330E+01 1.2566888468342050E+01 1.2666946089839000E+00 +342 1 1.4252490781224330E+01 1.1671199999999999E+01 8.4173781480068044E-05 +343 2 1.6498615781224331E+01 1.3863170468342050E+01 3.9845996089839000E+00 +344 1 1.7274356562448659E+01 1.3415475521993539E+01 3.6679050000000002E+00 +345 1 1.6498615781224331E+01 1.4758858936684099E+01 3.6679891737814803E+00 +346 2 1.6498615781224331E+01 8.6764884683420505E+00 3.1669460898389978E-01 +347 1 1.7274356562448659E+01 9.1241834146905596E+00 0.0000000000000000E+00 +348 1 1.6498615781224331E+01 8.6764884683420505E+00 1.2666946089839000E+00 +349 2 1.6498615781224331E+01 1.3863170468342050E+01 6.7355286089839002E+00 +350 1 1.7274356562448659E+01 1.3415475521993539E+01 7.0522232179678008E+00 +351 1 1.6498615781224331E+01 1.3863170468342050E+01 5.7855286089839000E+00 +352 2 1.6498615781224331E+01 8.6764884683420505E+00 3.0676236089839000E+00 +353 1 1.5722874999999998E+01 9.1241834146905596E+00 3.3843182179678002E+00 +354 1 1.6498615781224331E+01 7.7807999999999948E+00 3.3842340441863201E+00 +355 2 1.8744740781224330E+01 1.2566888468342050E+01 3.0676236089839000E+00 +356 1 1.8744740781224330E+01 1.2566888468342050E+01 2.1176236089838998E+00 +357 1 1.8744740781224330E+01 1.1671199999999990E+01 3.3842340441863201E+00 +358 2 1.4252490781224330E+01 9.9727704683420502E+00 6.7355286089839002E+00 +359 1 1.3476749999999999E+01 9.5250755219935392E+00 7.0522232179678008E+00 +360 1 1.4252490781224330E+01 1.0868458936684110E+01 7.0521390441863172E+00 +361 2 1.4252490781224330E+01 9.9727704683420502E+00 1.1320409608983901E+01 +362 1 1.4252490781224330E+01 9.9727704683420502E+00 1.2270409608983901E+01 +363 1 1.4252490781224330E+01 1.0868458936684110E+01 1.1003799173781481E+01 +364 2 1.4252490781224330E+01 1.2566888468342050E+01 7.6525046089839002E+00 +365 1 1.5028231562448660E+01 1.3014583414690559E+01 7.3358099999999995E+00 +366 1 1.4252490781224330E+01 1.2566888468342050E+01 8.6025046089838995E+00 +367 2 1.6498615781224331E+01 1.3863170468342050E+01 1.1320409608983901E+01 +368 1 1.6498615781224331E+01 1.3863170468342050E+01 1.2270409608983901E+01 +369 1 1.6498615781224331E+01 1.4758858936684099E+01 1.1003799173781481E+01 +370 2 1.6498615781224331E+01 8.6764884683420505E+00 7.6525046089839002E+00 +371 1 1.5722874999999998E+01 9.1241834146905596E+00 7.3358099999999995E+00 +372 1 1.6498615781224331E+01 8.6764884683420505E+00 8.6025046089838995E+00 +373 2 1.6498615781224331E+01 1.3863170468342050E+01 1.4071338608983901E+01 +374 1 1.5722874999999998E+01 1.3415475521993539E+01 1.4388033217967800E+01 +375 1 1.7274356562448659E+01 1.3415475521993539E+01 1.4388033217967800E+01 +376 2 1.6498615781224331E+01 8.6764884683420505E+00 1.0403433608983899E+01 +377 1 1.5722874999999998E+01 9.1241834146905596E+00 1.0720128217967801E+01 +378 1 1.7274356562448659E+01 9.1241834146905596E+00 1.0720128217967801E+01 +379 2 1.8744740781224330E+01 1.2566888468342050E+01 1.0403433608983899E+01 +380 1 1.7969000000000001E+01 1.3014583414690559E+01 1.0720128217967801E+01 +381 1 1.8744740781224330E+01 1.2566888468342050E+01 9.4534336089839002E+00 +382 2 1.4252490781224330E+01 9.9727704683420502E+00 1.4071338608983901E+01 +383 1 1.5028231562448660E+01 9.5250755219935392E+00 1.4388033217967800E+01 +384 1 1.3476749999999999E+01 9.5250755219935392E+00 1.4388033217967800E+01 diff --git a/examples/interface-LAMMPS/H2O_RPBE-D3_128mol_external/md.lmp b/examples/interface-LAMMPS/H2O_RPBE-D3_128mol_external/md.lmp new file mode 100644 index 000000000..673915968 --- /dev/null +++ b/examples/interface-LAMMPS/H2O_RPBE-D3_128mol_external/md.lmp @@ -0,0 +1,48 @@ +############################################################################### +# MD simulation for NN water +############################################################################### + +############################################################################### +# VARIABLES +############################################################################### +clear +# Configuration files +variable cfgFile string "iceIh_128.data" +# Timesteps +variable numSteps equal 5 +variable dt equal 0.0005 +# NN +variable nnpCutoff equal 6.36 +variable nnpDir string "nnp-data" +# Masses +variable mass_H equal 1.00794 +variable mass_O equal 15.9994 + +############################################################################### +# GENERAL SETUP +############################################################################### +units metal +boundary p p p +atom_style atomic +read_data ${cfgFile} +mass 1 ${mass_H} +mass 2 ${mass_O} +timestep ${dt} +thermo 1 + +############################################################################### +# NN +############################################################################### +pair_style nnp/external "H O" dir ${nnpDir} cflength 1.8897261328 cfenergy 0.0367493254 +pair_coeff * * ${nnpCutoff} + +############################################################################### +# INTEGRATOR +############################################################################### +fix INT all nve +dump 1 all atom 1 traj.dump + +############################################################################### +# SIMULATION +############################################################################### +run ${numSteps} diff --git a/examples/interface-LAMMPS/H2O_RPBE-D3_128mol_external/nnp-data/input.nn b/examples/interface-LAMMPS/H2O_RPBE-D3_128mol_external/nnp-data/input.nn new file mode 100755 index 000000000..5f1ce2e44 --- /dev/null +++ b/examples/interface-LAMMPS/H2O_RPBE-D3_128mol_external/nnp-data/input.nn @@ -0,0 +1,293 @@ +## ############################################################# +### This is the input file for RuNNer (version 0_44 and upwards) +### ############################################################# +### General remarks: +### - commands can be switched off by using the # character at the BEGINNING of the line +### - the input file can be structured by blank lines and comment lines +### - the order of the keywords is arbitrary +### - if keywords are missing, default values will be used and written to runner.out +### - if mandatory keywords or keyword options are missing, RuNNer will stop with an error message + + +######################################################################################################################## +### general keywords +######################################################################################################################## +nn_type_short 1 # 1=Behler-Parrinello, 2=Pair NN +runner_mode 3 # 1=calculate symmetry functions, 2=fitting mode, 3=predicition mode (mode) +#debug_mode # debugging mode (ldebug) +parallel_mode 1 # parallelization mode (not fully implemented yet) +#detailed_timing # enable detailed timing (lfinetime)(not fully implemented) +number_of_elements 2 # number of elements (nelem) MODE1+2+3+4 +elements O H # specification of elements (element) MODE1+2+3+4 +random_seed 10 # seed for initial random weight parameters and train/test splitting (iseed) MODE1+2 +random_number_type 5 # 1=ran0, 2=ran1, 3=ran2, 4=ran3 +remove_atom_energies # remove atomic energies before fitting (lremoveatomenergies) MODE1+2+3+4 +atom_energy O -74.94518524 # free atom reference energy (atomic zora) +atom_energy H -0.45890771 # free atom reference energy (atomic zora) +energy_threshold 100.0d0 # energythreshold for fitting data in Ha per atom (fitethres) MODE1 +bond_threshold 0.4d0 # threshold for the shortest bond in structure (rmin) MODE1+2+3 + +######################################################################################################################## +### NN structure of the short-range NN +######################################################################################################################## +use_short_nn # use NN for short range interactions (lshort) +#global_output_nodes_short 1 # number of output nodes (nodes_short(num_layersshort)) +global_hidden_layers_short 2 # number of hidden layers (num_layersshort-1) +global_nodes_short 25 25 # number of nodes in hidden layers (nodes_short) +global_activation_short t t l # activation functions (actfunc_short) + +#element_hidden_layers_short H 0 # set number of hidden layers for element +#element_hidden_layers_short Zn 1 # set number of hidden layers for element +#element_hidden_layers_short O 2 # set number of hidden layers for element +#element_nodes_short O 1 9 # set number of nodes in hidden layer (order: element layer nodes) +#element_nodes_short O 2 8 # set number of nodes in hidden layer (order: element layer nodes) +#element_nodes_short Zn 1 7 # set number of nodes in hidden layer (order: element layer nodes) +#element_nodes_short Zn 2 6 # set number of nodes in hidden layer (order: element layer nodes) +#element_activation_short Zn 1 1 s # set activation function for node (order: element layer node function) + +######################################################################################################################## +### NN structure of the electrostatic NN +######################################################################################################################## +#use_electrostatic_nn # use NN for electrostatic interactions (lewald) +#global_output_nodes_electrostatic 1 # number of output nodes (nodes_ewald(num_layersewald)) +#global_hidden_layers_electrostatic 2 # number of hidden layers (num_layersewald-1) +#global_nodes_electrostatic 60 60 # number of nodes in hidden layers (nodes_ewald) +#global_activation_electrostatic t t l # activation functions (actfunc_ewald) +#ewald_alpha 0.2 # alpha for Ewald summation (ewaldalpha)! recommended (alpha 0.2/kmax 10) or (alpha 0.5/kmax >20 ) +#ewald_kmax 10 # parameter Kmax for Ewald summation (ewaldkmax) +#ewald_cutoff 19.0 # Ewald cutoff (ewaldcutoff) + +#element_nodes_electrostatic O 1 5 # set number of nodes in hidden layer (order: element layer nodes) +#element_nodes_electrostatic O 2 4 # set number of nodes in hidden layer (order: element layer nodes) +#element_nodes_electrostatic Zn 1 3 # set number of nodes in hidden layer (order: element layer nodes) +#element_nodes_electrostatic Zn 2 2 # set number of nodes in hidden layer (order: element layer nodes) +#element_activation_electrostatic Zn 1 1 s # set activation function for node (order: element layer node function) + +######################################################################################################################## +### symmetry function generation ( mode 1): +######################################################################################################################## +#use_atom_energies # use atomic energies for fitting (not implemented) (luseatomenergies) MODE1+2+3+4 +use_atom_charges # use atomic charges for fitting(set always true!) (luseatomcharges) MODE1+2+3+4 +test_fraction 0.1 # threshold for splitting between fitting and test set (splitthres) MODE1 +#CAUTION: don't forget use_short_forces below (if you want to generate the training files for the forces) + +######################################################################################################################## +### symmetry function definitions (all modes): +######################################################################################################################## +# INFO: not yet implemented in this file +# INFO: symfunction format: reference atom, type, neighbor element 1 (and neighbor element 2), symfunction parameters +# +# GLOBAL SYMMETRY FUNCTIONS FOR SHORT RANGE NN +# SAMPLE TYPE 1: global_symfunction_short 1 2.0 ! type funccutoff +# SAMPLE TYPE 2: global_symfunction_short 2 7.14214 0.0 11.338 ! type eta rshift funccutoff +# SAMPLE TYPE 3: global_symfunction_short 3 0.03571 -1.0 16.0 7.55891 ! type eta lambda zeta funccutoff +# SAMPLE TYPE 4: global_symfunction_short 4 7.14214 11.338 ! type eta funccutoff +# SAMPLE TYPE 5: global_symfunction_short O 5 1.000 ! central_atom type eta ! CARTESIAN COORDINATES +# SAMPLE TYPE 6: global_symfunction_short O 6 11.338 ! central_atom type funccutoff ! BOND LENGTH +# +# ELEMENT-SPECIFIC SYMMETRY FUNCTIONS FOR SHORT RANGE NN +# SAMPLE TYPE 1: element_symfunction_short O 1 2.0 ! central_atom type funccutoff +# SAMPLE TYPE 2: element_symfunction_short O 2 7.14214 0.0 11.338 ! central_atom type eta rshift funccutoff +# SAMPLE TYPE 3: element_symfunction_short O 3 0.03571 -1.0 16.0 7.55891 ! central_atom type eta lambda zeta funccutoff +# SAMPLE TYPE 4: element_symfunction_short O 4 7.14214 11.338 ! central_atom type eta funccutoff +# SAMPLE TYPE 5: element_symfunction_short O 5 1.000 ! central_atom type eta ! CARTESIAN COORDINATES +# SAMPLE TYPE 6: element_symfunction_short O 6 11.338 ! central_atom type funccutoff ! BOND LENGTH +# +# CUSTOMIZED SYMMETRY FUNCTIONS FOR SHORT RANGE NN +# SAMPLE TYPE 1: symfunction_short O 1 O 2.0 ! central_atom type neighbor_atom funccutoff +# SAMPLE TYPE 2: symfunction_short O 2 O 7.14214 0.0 11.338 ! central_atom type neighbor_atom eta rshift funccutoff +# SAMPLE TYPE 3: symfunction_short O 3 Zn Zn 0.03571 -1.0 16.0 7.55891 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +# SAMPLE TYPE 4: symfunction_short O 4 O 7.14214 11.338 ! central_atom type neighbor_atom eta funccutoff +# SAMPLE TYPE 5: symfunction_short O 5 1.000 ! central_atom type eta ! CARTESIAN COORDIATES +# SAMPLE TYPE 6: symfunction_short O 6 O 11.338 ! central_atom type neighbor_atom funccutoff ! BOND LENGTH + +cutoff_type 2 + +# radial H H +symfunction_short H 2 H 0.001 0.0 12.00 ! central_atom type neighbor_atom eta rshift funccutoff +symfunction_short H 2 H 0.01 0.0 12.00 ! central_atom type neighbor_atom eta rshift funccutoff +symfunction_short H 2 H 0.03 0.0 12.00 ! central_atom type neighbor_atom eta rshift funccutoff +symfunction_short H 2 H 0.06 0.0 12.00 ! central_atom type neighbor_atom eta rshift funccutoff +symfunction_short H 2 H 0.15 1.9 12.00 ! central_atom type neighbor_atom eta rshift funccutoff +symfunction_short H 2 H 0.30 1.9 12.00 ! central_atom type neighbor_atom eta rshift funccutoff +symfunction_short H 2 H 0.60 1.9 12.00 ! central_atom type neighbor_atom eta rshift funccutoff +symfunction_short H 2 H 1.50 1.9 12.00 ! central_atom type neighbor_atom eta rshift funccutoff +# +# radial H O / O H +symfunction_short H 2 O 0.001 0.0 12.00 ! central_atom type neighbor_atom eta rshift funccutoff +symfunction_short H 2 O 0.01 0.0 12.00 ! central_atom type neighbor_atom eta rshift funccutoff +symfunction_short H 2 O 0.03 0.0 12.00 ! central_atom type neighbor_atom eta rshift funccutoff +symfunction_short H 2 O 0.06 0.0 12.00 ! central_atom type neighbor_atom eta rshift funccutoff +symfunction_short H 2 O 0.15 0.9 12.00 ! central_atom type neighbor_atom eta rshift funccutoff +symfunction_short H 2 O 0.30 0.9 12.00 ! central_atom type neighbor_atom eta rshift funccutoff +symfunction_short H 2 O 0.60 0.9 12.00 ! central_atom type neighbor_atom eta rshift funccutoff +symfunction_short H 2 O 1.50 0.9 12.00 ! central_atom type neighbor_atom eta rshift funccutoff +# +symfunction_short O 2 H 0.001 0.0 12.00 ! central_atom type neighbor_atom eta rshift funccutoff +symfunction_short O 2 H 0.01 0.0 12.00 ! central_atom type neighbor_atom eta rshift funccutoff +symfunction_short O 2 H 0.03 0.0 12.00 ! central_atom type neighbor_atom eta rshift funccutoff +symfunction_short O 2 H 0.06 0.0 12.00 ! central_atom type neighbor_atom eta rshift funccutoff +symfunction_short O 2 H 0.15 0.9 12.00 ! central_atom type neighbor_atom eta rshift funccutoff +symfunction_short O 2 H 0.30 0.9 12.00 ! central_atom type neighbor_atom eta rshift funccutoff +symfunction_short O 2 H 0.60 0.9 12.00 ! central_atom type neighbor_atom eta rshift funccutoff +symfunction_short O 2 H 1.50 0.9 12.00 ! central_atom type neighbor_atom eta rshift funccutoff +# +# radial O O +symfunction_short O 2 O 0.001 0.0 12.00 ! central_atom type neighbor_atom eta rshift funccutoff +symfunction_short O 2 O 0.01 0.0 12.00 ! central_atom type neighbor_atom eta rshift funccutoff +symfunction_short O 2 O 0.03 0.0 12.00 ! central_atom type neighbor_atom eta rshift funccutoff +symfunction_short O 2 O 0.06 0.0 12.00 ! central_atom type neighbor_atom eta rshift funccutoff +symfunction_short O 2 O 0.15 4.0 12.00 ! central_atom type neighbor_atom eta rshift funccutoff +symfunction_short O 2 O 0.30 4.0 12.00 ! central_atom type neighbor_atom eta rshift funccutoff +symfunction_short O 2 O 0.60 4.0 12.00 ! central_atom type neighbor_atom eta rshift funccutoff +symfunction_short O 2 O 1.50 4.0 12.00 ! central_atom type neighbor_atom eta rshift funccutoff +# +# angular +symfunction_short H 3 O H 0.2 1.0 1.0 12.00000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff + +symfunction_short O 3 H H 0.07 1.0 1.0 12.00000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction_short H 3 O H 0.07 1.0 1.0 12.00000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction_short O 3 H H 0.07 -1.0 1.0 12.00000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction_short H 3 O H 0.07 -1.0 1.0 12.00000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff + +symfunction_short O 3 H H 0.03 1.0 1.0 12.00000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction_short H 3 O H 0.03 1.0 1.0 12.00000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction_short O 3 H H 0.03 -1.0 1.0 12.00000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction_short H 3 O H 0.03 -1.0 1.0 12.00000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff + +symfunction_short O 3 H H 0.01 1.0 4.0 12.00000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction_short H 3 O H 0.01 1.0 4.0 12.00000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction_short O 3 H H 0.01 -1.0 4.0 12.00000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction_short H 3 O H 0.01 -1.0 4.0 12.00000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff + +symfunction_short O 3 O H 0.03 1.0 1.0 12.00000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction_short O 3 O H 0.03 -1.0 1.0 12.00000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction_short O 3 O H 0.001 1.0 4.0 12.00000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction_short O 3 O H 0.001 -1.0 4.0 12.00000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff + +symfunction_short H 3 O O 0.03 1.0 1.0 12.00000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction_short H 3 O O 0.03 -1.0 1.0 12.00000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction_short H 3 O O 0.001 1.0 4.0 12.00000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction_short H 3 O O 0.001 -1.0 4.0 12.00000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff + +symfunction_short O 3 O O 0.03 1.0 1.0 12.00000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction_short O 3 O O 0.03 -1.0 1.0 12.00000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction_short O 3 O O 0.001 1.0 4.0 12.00000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff +symfunction_short O 3 O O 0.001 -1.0 4.0 12.00000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff + + +# +# SYMMETRY FUNCTIONS FOR ELECTROSTATIC NN HAVE THE SAME FORMAT, BUT REPLACE "short" by "electrostatic" + +######################################################################################################################## +### fitting (mode 2):general inputs for short range AND electrostatic part: +######################################################################################################################## +epochs 100 # number of epochs (nepochs) MODE2 +points_in_memory 500 # max number of structures in memory (nblock) MODE2 +mix_all_points # training with random order of points (lrandomtrain) MODE2 +#save_kalman_matrices # save Kalman filter matrices (lsavekalman) MODE2 +#read_kalman_matrices # restart using old Kalman filter matrices (lrestkalman) MODE2 +scale_symmetry_functions # scale symmetry functions (lscalesym) MODE2+3+4 +center_symmetry_functions # remove center of mass of structure function values (lcentersym) MODE2+3+4 +#fix_weights # fix some weights (lfixweights) MODE2 +#growth_mode 11 6 # growth mode (lgrowth,ngrowth,growthstep) MODE2 +#use_damping 0.00001d0 # use weight decay (ldampw,dampw) MODE2 +#pdate_single_element 8 # do weight update just for one element (lupdatebyelement,elemupdate) MODE2 +fitting_unit eV # unit for error output in mode 2 (eV or Ha) +#joint_energy_force_update # for each atom do one update for energy and averaged forces together (not yet working well) + +######################################################################################################################## +### fitting options ( mode 2): short range part only: +######################################################################################################################## +optmode_short_energy 1 # optimization mode short range energies(optmodee, 1=Kalman filter, 2=conjugate gradient, 3=steepest descent) +optmode_short_force 1 # optimization mode short range forces (optmodef, 1=Kalman filter, 2=conjugate gradient, 3=steepest descent) +short_energy_error_threshold 0.8 # threshold of adaptive Kalman filter short E (kalmanthreshold) MODE2 +short_force_error_threshold 0.8 # threshold of adaptive Kalman filter short F (kalmanthresholdf) MODE2 +kalman_lambda_short 0.98000 # Kalman parameter short E/F (kalmanlambda) MODE2 +kalman_nue_short 0.99870 # Kalman parameter short E/F (kalmannue) MODE2 +#steepest_descent_step_energy_short 0.01d0 # step size for steepest descent energy (steepeststepe) MODE2 +#steepest_descent_step_force_short 0.01d0 # step size for steepest descent force (steepeststepf) MODE2 +#use_old_weights_short # restart fitting with old weight parameters for short (luseoldweightsshort) MODE2 +#update_worst_short_energies 0.1d0 # percentage of the worst energies used for update (worste) MODE2 +#update_worst_short_forces 0.1d0 # percentage of the worst forces used for update (worstf) MODE2 +force_update_scaling -1.0d0 # scaling factor for the force update (negative value means automatic scaling) (scalefactorf) MODE2 +#short_energy_group 1 # group energies for update (nenergygroup) MODE2 +#short_energy_fraction 1.00 # percentage of energies used for fitting 100%=1.0 (energyrnd) MODE2 +short_force_group 1 # group forces for update (nforcegroup) MODE2 +short_force_fraction 0.05 # percentage of forces used for fitting 100%=1.0 (forcernd) MODE2 +use_short_forces # use forces for fitting (luseforces) MODE2 +#weight_constraint H all fixed # "all" switch +#weight_constraint O interlayer 1 2 free # "interlayer" layer1 layer2 switch +#weight_constraint Zn bias 1 2 free # "bias layer" node switch +#weight_constraint Zn weight 1 3 2 3 free # "weight" layer1 node1 layer2 node2 switch +#weight_constraint Zn node 1 1 free # "node" layer node switch +weights_min -1.0 # minimum value for initial random short range weights +weights_max 1.0 # maximum value for initial random short range weights +precondition_weights # precondition initial weights (lprecond) +#normalize_nodes # normalize input of nodes +repeated_energy_update # calculate error of +nguyen_widrow_weights_short # initialize short + + +######################################################################################################################## +### fitting ( mode 2): electrostatic part only: +######################################################################################################################## +#optmode_charge 1 # optimization mode atomic charges (optmodeq, 1=Kalman filter, 2=conjugate gradient, 3=steepest descent) +#charge_error_threshold 1.0 # threshold of adaptive Kalman filter charge (kalmanthresholde) MODE2 +#kalman_lambda_charge 0.98000 # Kalman parameter charge (kalmanlambdae) MODE2 +#kalman_nue_charge 0.99870 # Kalman parameter charge (kalmannuee) MODE2 +#steepest_descent_step_charge 0.01d0 # step size for steepest descent charge (steepeststepq) MODE2 +#use_old_weights_charge # restart fitting with old weight parameters for charge(luseoldweightscharge) MODE2 +#update_worst_charges 0.1d0 # percentage of the worst charges used for update (worstq) MODE2 +#charge_group 20 # group charges for update (nchargegroup) MODE2 +#charge_fraction 1.00 # percentage of charges used for fitting 100%=1.0 (chargernd) MODE2 +#weighte_constraint O all fixed # "all" switch +#weighte_constraint O interlayer 1 2 free # "interlayer" layer1 layer2 switch +#weighte_constraint Zn bias 1 2 free # "bias layer" node switch +#weighte_constraint Zn weight 1 3 2 3 free # "weight" layer1 node1 layer2 node2 switch +#weighte_constraint Zn node 2 1 free # "node" layer node switch +#precondition_weights # precondition initial weights (lprecond) +#nguyen_widrow_weights_ewald # initialize short +#weightse_min -1.0 # minimum value for initial random charge weights +#weightse_max 1.0 # maximum value for initial random charge weights + +######################################################################################################################## +### options for charge constraint in mode 2 (not tested! not parallel!) +######################################################################################################################## +#use_charge_constraint # use total charge constraint (lchargeconstraint) MODE2 +#total_charge_error_threshold 0.0000001 # threshold of adaptive Kalman filter charge constraint(kalmanthresholdc) MODE2 +#kalman_lambda_charge_constraint 0.98000 # Kalman parameter charge constraint (kalmanlambdac) MODE2 +#kalman_nue_charge_constraint 0.99870 # Kalman parameter charge constraint (kalmannuec) MODE2 + +######################################################################################################################## +### output options for mode 2 (fitting): +######################################################################################################################## +#write_weights_epoch 1 # write set of weight parameters every ith epoch (iwriteweight) MODE2 +#write_temporary_weights # write temporary weights each data block (lwritetmpweights) MODE2 +#write_trainpoints # write trainpoints.out and testpoints.out files (lwritetrainpoints) MODE2 +#write_traincharges # write traincharges.out and testcharges.out files (lwritetraincharges) MODE2 +#write_trainforces # write trainforces.out and testforces.out files (lwritetrainforces) MODE2 + +######################################################################################################################## +### output options for mode 3 (prediction): +######################################################################################################################## +calculate_forces # calculate forces (ldoforces) MODE3 +#calculate_stress # calculate stress (ldostress)(not fully implemented) MODE3 +#write_pdb # write predicted structure in pdb format (lwritepdb) MODE3 +#write_xyz # write predicted structure in xyz format (lwritexyz) MODE3 +#write_pov # write predicted structure in pov format (lwritepov) MODE3 +#write_pwscf # write predicted structure in pwscf format (lwritepw) MODE3 + +######################################################################################################################## +### output options for debug.out file +######################################################################################################################## +#print_all_short_weights +#print_all_electrostatic_weights + +######################################################################################################################## +### options for mode 4 (not yet working) +######################################################################################################################## +#symfunction_check_threshold 0.001d0 # threshold for symmetry function check (symthres) MODE4 +#charge_check_threshold 0.0002d0 # threshold for atomic charge check (chargethres) MODE4 +#force_check_threshold 0.0003d0 # threshold for atomic force check (forcethres) MODE4 +#energy_check_threshold 0.0004d0 # threshold for atomic energy check (energythres)(not yet implemented) MODE4 diff --git a/examples/interface-LAMMPS/H2O_RPBE-D3_128mol_external/nnp-data/runner.out b/examples/interface-LAMMPS/H2O_RPBE-D3_128mol_external/nnp-data/runner.out new file mode 100644 index 000000000..c315f6bb4 --- /dev/null +++ b/examples/interface-LAMMPS/H2O_RPBE-D3_128mol_external/nnp-data/runner.out @@ -0,0 +1,763 @@ + ------------------------------------------------------------- + ---------------------- Welcome to the ----------------------- + Ruhr-University Neural Network Energy Representation - RuNNer + ----------------- RuNNer version 2011-09-08 ----------------- + ----------------- (c) Dr. Joerg Behler ----------------- + ------------ Lehrstuhl fuer Theoretische Chemie ----------- + ------------ Ruhr-Universitaet Bochum ----------- + ------------ 44780 Bochum, Germany ----------- + ------------------------------------------------------------- + ------------------------------------------------------------- + When using RuNNer, please cite the following papers: + ------------------------------------------------------------- + For general high-dimensional NNs: + J. Behler and M. Parrinello, Phys. Rev. Lett. 98, 146401 (2007). + J. Behler, J. Chem. Phys. 134, 074106 (2011). + ------------------------------------------------------------- + For high-dimensional NNs including electrostatics: + N. Artrith, T. Morawietz, and J. Behler, Phys. Rev. B 83, 153101 (2011). + ------------------------------------------------------------- + Reviews on NN potentials: + C.M. Handley, and P.L.A. Popelier, J. Phys. Chem. A 114, 3371 (2010). + J. Behler, Phys. Chem. Chem. Phys. 13, 17930 (2011). + ------------------------------------------------------------- + General job information: + ------------------------------------------------------------- + Executing host : tmorawie-Aspire-T3-7 + User name : + Starting date : 1.10.2017 + Starting time : 21 h 48 min + Working directory : + ------------------------------------------------------------- + Information on this RuNNer executable: + ------------------------------------------------------------- + Serial run requested + ------------------------------------------------------------- + Reading control parameters from input.nn + ============================================================= + ------------------------------------------------------------- + ============================================================= + General input parameters: + ------------------------------------------------------------- + Short range NN is on + Electrostatic NN is off + NNTB is off + ------------------------------------------------------------- + RuNNer nn_type_short 1 + RuNNer is started in mode for fitting (2) + debugging mode is F + parallelization mode 1 + enable detailed time measurement F + enable detailed time measurement at epoch level F + silent mode F + force check F + number of elements 2 + elements (sorted): + 1 H + 8 O + seed for random number generator 10 + random number generator type 1 + remove free atom reference energies T + shortest allowed bond in structure 0.400 + Cutoff_type for symmetry function is 2 + vdW_type is 0 + No vdW interactions included + ------------------------------------------------------------- + Short range NN specifications: + ------------------------------------------------------------- + global hidden layers short range NN 2 + global nodes hidden layers short NN 25 25 + global activation functions short ttl + ------------------------------------------------------------- + General fitting parameters: + ------------------------------------------------------------- + number of fitting epochs 100 + print date and time for each epoch F + number of data sets in memory 500 + Fitting mode 1 (online learning) selected + random training F + Randomly mixing all points in training set T + save Kalman filter data F + restart from old Kalman filter data F + rescale symmetry functions T + min value of scaled short range symmetry functions 0.000 + max value of scaled short range symmetry functions 1.000 + remove CMS from symmetry functions T + calculate symmetry function correlation F + weight analysis F + environment analysis F + find contradictions F + fix some weights F + using growth mode for fitting F + global fit of short and charge NN (not implemented) F + error unit for fitting eV + Reading formatted files + Writing formatted files + Resetting Kalman filter matrices each epoch F + Preconditioning of weights is switched on + ------------------------------------------------------------- + Fitting parameters short range part: + ------------------------------------------------------------- + using forces for fitting T + using Kalman filter optimization (1) for short range energy + using Kalman filter optimization (1) for short range forces + short energy error threshold 0.80000000 + short force error threshold 0.80000000 + Kalman lambda (short) 0.98000000 + Kalman nue (short) 0.99870000 + Kalman damp (short energy) 1.00000000 + Kalman damp (short force) 1.00000000 + restart fit with old weights (short) F + automatic scaling factor for force update selected + grouping energies in blocks of 1 + fraction of energies used for update 1.000 + grouping forces in blocks of 1 + fraction of forces used for update 0.050 + weights_min -1.000 + weights_max 1.000 + Using Nguyen Widrow weights for short range NN + Using repeated energy updates after each force update + max_energy 10000.000 + max force component used for fitting 10000.000 Ha/Bohr + noise energy threshold 0.00000000 Ha/atom + noise force threshold 0.00000000 Ha/Bohr + restart fit with old weights (charge) F + ------------------------------------------------------------- + Fitting output options: + ------------------------------------------------------------- + write weights in every epoch 1 + write temporary weights each epoch F + write trainpoints.out and testpoints.out F + write trainforces.out and testforces.out F + ============================================================= + Element pairs: 3 + pair 1 H H + pair 2 H O + pair 3 O O + ============================================================= + => short range NN weights type 1 H 1376 + => short range NN weights type 1 O 1451 + ------------------------------------------------------------- + atomic reference energies read from input.nn: + H -0.45890771 + O -74.94518524 + ------------------------------------------------------------- + ------------------------------------------------- + Atomic short range NN for element: H + architecture 27 25 25 1 + ------------------------------------------------- + 1 G t t l + 2 G t t + 3 G t t + 4 G t t + 5 G t t + 6 G t t + 7 G t t + 8 G t t + 9 G t t + 10 G t t + 11 G t t + 12 G t t + 13 G t t + 14 G t t + 15 G t t + 16 G t t + 17 G t t + 18 G t t + 19 G t t + 20 G t t + 21 G t t + 22 G t t + 23 G t t + 24 G t t + 25 G t t + 26 G + 27 G + ------------------------------------------------- + Atomic short range NN for element: O + architecture 30 25 25 1 + ------------------------------------------------- + 1 G t t l + 2 G t t + 3 G t t + 4 G t t + 5 G t t + 6 G t t + 7 G t t + 8 G t t + 9 G t t + 10 G t t + 11 G t t + 12 G t t + 13 G t t + 14 G t t + 15 G t t + 16 G t t + 17 G t t + 18 G t t + 19 G t t + 20 G t t + 21 G t t + 22 G t t + 23 G t t + 24 G t t + 25 G t t + 26 G + 27 G + 28 G + 29 G + 30 G + ------------------------------------------------------------- + ------------------------------------------------------------- + short range atomic symmetry functions element H : + ------------------------------------------------------------- + 1 H 2 H 0.001 0.000 12.000 + 2 H 2 O 0.001 0.000 12.000 + 3 H 2 H 0.010 0.000 12.000 + 4 H 2 O 0.010 0.000 12.000 + 5 H 2 H 0.030 0.000 12.000 + 6 H 2 O 0.030 0.000 12.000 + 7 H 2 H 0.060 0.000 12.000 + 8 H 2 O 0.060 0.000 12.000 + 9 H 2 O 0.150 0.900 12.000 + 10 H 2 H 0.150 1.900 12.000 + 11 H 2 O 0.300 0.900 12.000 + 12 H 2 H 0.300 1.900 12.000 + 13 H 2 O 0.600 0.900 12.000 + 14 H 2 H 0.600 1.900 12.000 + 15 H 2 O 1.500 0.900 12.000 + 16 H 2 H 1.500 1.900 12.000 + 17 H 3 O O 0.001 -1.000 4.000 12.000 + 18 H 3 O O 0.001 1.000 4.000 12.000 + 19 H 3 H O 0.010 -1.000 4.000 12.000 + 20 H 3 H O 0.010 1.000 4.000 12.000 + 21 H 3 H O 0.030 -1.000 1.000 12.000 + 22 H 3 O O 0.030 -1.000 1.000 12.000 + 23 H 3 H O 0.030 1.000 1.000 12.000 + 24 H 3 O O 0.030 1.000 1.000 12.000 + 25 H 3 H O 0.070 -1.000 1.000 12.000 + 26 H 3 H O 0.070 1.000 1.000 12.000 + 27 H 3 H O 0.200 1.000 1.000 12.000 + ------------------------------------------------------------- + short range atomic symmetry functions element O : + ------------------------------------------------------------- + 1 O 2 H 0.001 0.000 12.000 + 2 O 2 O 0.001 0.000 12.000 + 3 O 2 H 0.010 0.000 12.000 + 4 O 2 O 0.010 0.000 12.000 + 5 O 2 H 0.030 0.000 12.000 + 6 O 2 O 0.030 0.000 12.000 + 7 O 2 H 0.060 0.000 12.000 + 8 O 2 O 0.060 0.000 12.000 + 9 O 2 H 0.150 0.900 12.000 + 10 O 2 O 0.150 4.000 12.000 + 11 O 2 H 0.300 0.900 12.000 + 12 O 2 O 0.300 4.000 12.000 + 13 O 2 H 0.600 0.900 12.000 + 14 O 2 O 0.600 4.000 12.000 + 15 O 2 H 1.500 0.900 12.000 + 16 O 2 O 1.500 4.000 12.000 + 17 O 3 H O 0.001 -1.000 4.000 12.000 + 18 O 3 O O 0.001 -1.000 4.000 12.000 + 19 O 3 H O 0.001 1.000 4.000 12.000 + 20 O 3 O O 0.001 1.000 4.000 12.000 + 21 O 3 H H 0.010 -1.000 4.000 12.000 + 22 O 3 H H 0.010 1.000 4.000 12.000 + 23 O 3 H H 0.030 -1.000 1.000 12.000 + 24 O 3 H O 0.030 -1.000 1.000 12.000 + 25 O 3 O O 0.030 -1.000 1.000 12.000 + 26 O 3 H H 0.030 1.000 1.000 12.000 + 27 O 3 H O 0.030 1.000 1.000 12.000 + 28 O 3 O O 0.030 1.000 1.000 12.000 + 29 O 3 H H 0.070 -1.000 1.000 12.000 + 30 O 3 H H 0.070 1.000 1.000 12.000 + ------------------------------------------------------------- + ============================================================= + Short range symmetry function values for element H + Training set: min max average range stddev range/stddev + 1 1.08820166 9.61664191 2.27010957 8.52844025 0.67905126 12.55934675 + 2 0.73274439 5.00285593 1.32770247 4.27011154 0.33947875 12.57843560 + 3 0.76010784 7.14279430 1.64774215 6.38268646 0.50787220 12.56750510 + 4 0.54842286 3.76617712 1.01670377 3.21775426 0.25371408 12.68260038 + 5 0.40080665 4.14698324 0.90960293 3.74617659 0.29767827 12.58464928 + 6 0.36209352 2.26782394 0.64948159 1.90573042 0.14840688 12.84125372 + 7 0.18919104 2.22926527 0.45709219 2.04007423 0.15981814 12.76497306 + 8 0.26704179 1.32087424 0.42402180 1.05383245 0.08052469 13.08707241 + 9 0.24513100 0.94751161 0.36245498 0.70238061 0.05302135 13.24712808 + 10 0.22248910 2.75962160 0.53908297 2.53713250 0.20144483 12.59467648 + 11 0.14743602 0.55599271 0.26770844 0.40855669 0.02622286 15.58017144 + 12 0.09911093 1.72654053 0.29558182 1.62742961 0.11624728 13.99972154 + 13 0.06509370 0.34521758 0.18515554 0.28012388 0.01979620 14.15038653 + 14 0.03165353 0.91293170 0.15022568 0.88127817 0.05356102 16.45372335 + 15 0.00292028 0.26453982 0.07647336 0.26161954 0.01882873 13.89470008 + 16 0.00032145 0.28696426 0.04576411 0.28664280 0.02332396 12.28962591 + 17 0.00024694 0.13848731 0.01769645 0.13824037 0.00975155 14.17625238 + 18 0.00509928 0.58319174 0.02387213 0.57809245 0.03783143 15.28074516 + 19 0.00032283 0.21613962 0.01707776 0.21581679 0.01403877 15.37290860 + 20 0.04964751 1.68516174 0.14547905 1.63551423 0.10963926 14.91723093 + 21 0.00340735 0.31637072 0.01843375 0.31296337 0.02014554 15.53512090 + 22 0.00013121 0.10258349 0.00637228 0.10245228 0.00661279 15.49303892 + 23 0.03381316 0.91618561 0.08129197 0.88237245 0.05797329 15.22032851 + 24 0.00041708 0.15785967 0.00466943 0.15744258 0.00987541 15.94288581 + 25 0.00073529 0.05922563 0.00370533 0.05849034 0.00331643 17.63652432 + 26 0.00898283 0.19426086 0.02409145 0.18527802 0.01099384 16.85289765 + 27 0.00021228 0.00877778 0.00205345 0.00856550 0.00058939 14.53285583 + ============================================================= + Short range symmetry function values for element O + Training set: min max average range stddev range/stddev + 1 1.51704408 10.00571199 2.65540493 8.48866791 0.67827580 12.51506818 + 2 0.44676639 4.61954094 0.96635039 4.17277455 0.33699835 12.38218095 + 3 1.19393110 7.53235441 2.03340754 6.33842331 0.50623946 12.52060290 + 4 0.27576036 3.38621310 0.65964022 3.11045274 0.25013457 12.43511732 + 5 0.82185540 4.53564813 1.29896319 3.71379273 0.29459972 12.60623291 + 6 0.10517054 1.89098775 0.30691499 1.78581722 0.14204176 12.57248018 + 7 0.56949142 2.61543286 0.84804361 2.04594145 0.15719814 13.01504857 + 8 0.02510499 0.93641034 0.11148148 0.91130535 0.06982698 13.05090541 + 9 0.51354162 1.85453418 0.72490995 1.34099256 0.09805384 13.67608367 + 10 0.11878949 2.91214569 0.47503643 2.79335620 0.23451824 11.91104026 + 11 0.35269317 1.06283651 0.53541688 0.71014334 0.04523146 15.70020801 + 12 0.03042431 2.52776428 0.31674668 2.49733996 0.21033110 11.87337451 + 13 0.15980023 0.63121818 0.37031107 0.47141796 0.03083031 15.29072968 + 14 0.00278681 2.30300578 0.17751594 2.30021897 0.18601471 12.36579047 + 15 0.00956410 0.39085233 0.15294672 0.38128823 0.02793369 13.64976440 + 16 0.00000388 2.03670688 0.05419013 2.03670300 0.14308068 14.23464766 + 17 0.00247262 0.34335401 0.01669737 0.34088138 0.02192654 15.54651970 + 18 0.00002235 0.05631932 0.00095576 0.05629696 0.00336400 16.73513987 + 19 0.05478537 3.01825976 0.20405479 2.96347439 0.20106503 14.73888523 + 20 0.00137952 0.49878800 0.01280285 0.49740848 0.03186792 15.60843880 + 21 0.00668528 0.26739583 0.03086548 0.26071055 0.01710331 15.24328402 + 22 0.01702140 1.41677965 0.07632979 1.39975825 0.09294416 15.06020728 + 23 0.01975983 0.40756378 0.04885157 0.38780395 0.02549673 15.20994744 + 24 0.00059298 0.23324051 0.00721240 0.23264753 0.01451396 16.02922700 + 25 0.00001114 0.03528577 0.00042610 0.03527463 0.00205086 17.19991210 + 26 0.01730932 0.82245410 0.05087415 0.80514478 0.05285661 15.23262302 + 27 0.00409805 0.78557031 0.03695444 0.78147226 0.05052698 15.46643589 + 28 0.00004052 0.09844807 0.00121380 0.09840754 0.00580467 16.95316003 + 29 0.00603746 0.09867475 0.01615353 0.09263729 0.00553094 16.74893111 + 30 0.00295955 0.15478538 0.01164325 0.15182583 0.00895405 16.95611582 + ------------------------------------------------------------- + Energies in training set (Ha/atom): + Emin Emax average stddev range + Eshort -0.237834 -0.194898 -0.233674 0.004123 0.042936 + Eelec 0.000000 0.000000 0.000000 0.000000 0.000000 + Etot -0.237834 -0.194898 -0.233674 0.004123 0.042936 + ------------------------------------------------------------- + Energies in training set (eV/atom): + Emin Emax average stddev range + Eshort -6.471691 -5.303358 -6.358496 0.112195 1.168333 + Eelec 0.000000 0.000000 0.000000 0.000000 0.000000 + Etot -6.471691 -5.303358 -6.358496 0.112195 1.168333 + ------------------------------------------------------------- + Force vectors in training set (Ha/Bohr): + Fmin Fmax average stddev range + H 0.000000 0.554899 0.028951 0.022497 0.554899 + O 0.000000 0.579827 0.039031 0.030369 0.579827 + ------------------------------------------------------------- + Force vectors in training set (eV/Bohr): + Fmin Fmax average stddev range + H 0.000000 15.099358 0.787786 0.612166 15.099358 + O 0.000000 15.777662 1.062062 0.826374 15.777662 + ------------------------------------------------------------- + Force components in training set (Ha/Bohr): + Fmin Fmax range + H 0.000000 0.554899 0.554899 + O 0.000000 0.579827 0.579827 + ------------------------------------------------------------- + Force components in training set (eV/Bohr): + Fmin Fmax range + H 0.000000 15.099358 15.099358 + O 0.000000 15.777662 15.777662 + ------------------------------------------------------------- + number of training points 6530 + number of training atoms 528576 + number of training forces 1585728 + number of testing points 711 + number of testing atoms 60072 + number of testing forces 180216 + ------------------------------------------------------------- + Number of atoms for each element: + training: testing: + 1 H 352384 40048 + 2 O 176192 20024 + ============================================================= + Weight Preconditioner: + Warning: Forces are not used for preconditioning + ---------------------- + ------------------------------------------------------------- + Final preconditioning of the output values: + -------------------------------------------- + Minimum NN Eshort 0.105071 + Maximum NN Eshort 1.248200 + Average NN Eshort 0.561065 + Stddev NN Eshort 0.107587 + Factor for connecting short range weights: 0.038324 + ============================================================= + ------------------------------------------------------------- + initialization time (min): 0.23 + ------------------------------------------------------------- + Did you check your output file for warnings? ;-) + ------------------------------------------------------------- + ### WARNING ### just short range energies below 10000.000 Ha/atom are used for fitting and Eshort RMSE! + => Fitted energy range has width of 0.043 Ha/atom = 1.168 eV/atom + => Number of short range training energies below max_energy: 6530 + ### WARNING ### just force components below 10000.000 Ha/Bohr are used for fitting and Fshort RMSE! + H => Fitted force range has width of 0.555 Ha/Bohr = 15.099 eV/Bohr + H => Number of short range training force components below max_force: 1057152 + O => Fitted force range has width of 0.580 Ha/Bohr = 15.778 eV/Bohr + O => Number of short range training force components below max_force: 528576 + ------------------------------------------------------------------------------- + RMSEs (energies: eV/atom, forces: eV/Bohr): + --- E_short: --- - time - + /atom min + epoch train test + ENERGY 0 0.137885 0.137440 13.40 + FORCES 0 0.953212 0.954075 + ------------------------------------------------------------------------------- + ENERGY 1 0.008608 0.009302 30.03 + FORCES 1 0.178297 0.177654 + INFORMATION USED FOR UPDATE (E,F) 1 1025 985 + ------------------------------------------------------------------------------- + ENERGY 2 0.001657 0.001548 33.67 + FORCES 2 0.074833 0.076350 + INFORMATION USED FOR UPDATE (E,F) 2 6921 6822 + ------------------------------------------------------------------------------- + ENERGY 3 0.001135 0.001090 40.26 + FORCES 3 0.053151 0.052558 + INFORMATION USED FOR UPDATE (E,F) 3 19810 18205 + ------------------------------------------------------------------------------- + ENERGY 4 0.000959 0.000929 43.39 + FORCES 4 0.047588 0.046885 + INFORMATION USED FOR UPDATE (E,F) 4 25163 23000 + ------------------------------------------------------------------------------- + ENERGY 5 0.000894 0.000878 44.27 + FORCES 5 0.044461 0.043745 + INFORMATION USED FOR UPDATE (E,F) 5 25976 23638 + ------------------------------------------------------------------------------- + ENERGY 6 0.000871 0.000856 45.16 + FORCES 6 0.042839 0.042182 + INFORMATION USED FOR UPDATE (E,F) 6 26978 24695 + ------------------------------------------------------------------------------- + ENERGY 7 0.000837 0.000839 45.28 + FORCES 7 0.041762 0.041118 + INFORMATION USED FOR UPDATE (E,F) 7 27317 25064 + ------------------------------------------------------------------------------- + ENERGY 8 0.000810 0.000822 43.50 + FORCES 8 0.040881 0.040230 + INFORMATION USED FOR UPDATE (E,F) 8 27532 25269 + ------------------------------------------------------------------------------- + ENERGY 9 0.000791 0.000807 42.98 + FORCES 9 0.040411 0.039750 + INFORMATION USED FOR UPDATE (E,F) 9 27655 25373 + ------------------------------------------------------------------------------- + ENERGY 10 0.000777 0.000789 43.19 + FORCES 10 0.039922 0.039246 + INFORMATION USED FOR UPDATE (E,F) 10 27634 25383 + ------------------------------------------------------------------------------- + ENERGY 11 0.000765 0.000781 43.01 + FORCES 11 0.039475 0.038784 + INFORMATION USED FOR UPDATE (E,F) 11 27895 25648 + ------------------------------------------------------------------------------- + ENERGY 12 0.000756 0.000776 42.34 + FORCES 12 0.039045 0.038362 + INFORMATION USED FOR UPDATE (E,F) 12 27847 25572 + ------------------------------------------------------------------------------- + ENERGY 13 0.000757 0.000775 43.22 + FORCES 13 0.038885 0.038213 + INFORMATION USED FOR UPDATE (E,F) 13 27725 25493 + ------------------------------------------------------------------------------- + ENERGY 14 0.000745 0.000761 43.43 + FORCES 14 0.038561 0.037889 + INFORMATION USED FOR UPDATE (E,F) 14 27941 25722 + ------------------------------------------------------------------------------- + ENERGY 15 0.000738 0.000760 42.99 + FORCES 15 0.038353 0.037675 + INFORMATION USED FOR UPDATE (E,F) 15 28012 25761 + ------------------------------------------------------------------------------- + ENERGY 16 0.000734 0.000756 43.03 + FORCES 16 0.038139 0.037446 + INFORMATION USED FOR UPDATE (E,F) 16 28233 26008 + ------------------------------------------------------------------------------- + ENERGY 17 0.000726 0.000746 43.37 + FORCES 17 0.037906 0.037208 + INFORMATION USED FOR UPDATE (E,F) 17 28216 25967 + ------------------------------------------------------------------------------- + ENERGY 18 0.000722 0.000741 43.11 + FORCES 18 0.037749 0.037047 + INFORMATION USED FOR UPDATE (E,F) 18 27697 25449 + ------------------------------------------------------------------------------- + ENERGY 19 0.000718 0.000737 42.80 + FORCES 19 0.037571 0.036870 + INFORMATION USED FOR UPDATE (E,F) 19 28022 25787 + ------------------------------------------------------------------------------- + ENERGY 20 0.000716 0.000736 42.83 + FORCES 20 0.037481 0.036784 + INFORMATION USED FOR UPDATE (E,F) 20 28142 25897 + ------------------------------------------------------------------------------- + ENERGY 21 0.000711 0.000734 43.16 + FORCES 21 0.037347 0.036657 + INFORMATION USED FOR UPDATE (E,F) 21 28254 26023 + ------------------------------------------------------------------------------- + ENERGY 22 0.000710 0.000730 43.97 + FORCES 22 0.037265 0.036583 + INFORMATION USED FOR UPDATE (E,F) 22 28388 26151 + ------------------------------------------------------------------------------- + ENERGY 23 0.000706 0.000726 43.33 + FORCES 23 0.037114 0.036428 + INFORMATION USED FOR UPDATE (E,F) 23 27798 25551 + ------------------------------------------------------------------------------- + ENERGY 24 0.000702 0.000723 44.24 + FORCES 24 0.036964 0.036273 + INFORMATION USED FOR UPDATE (E,F) 24 27977 25739 + ------------------------------------------------------------------------------- + ENERGY 25 0.000698 0.000719 43.36 + FORCES 25 0.036876 0.036187 + INFORMATION USED FOR UPDATE (E,F) 25 28032 25791 + ------------------------------------------------------------------------------- + ENERGY 26 0.000696 0.000717 44.09 + FORCES 26 0.036802 0.036116 + INFORMATION USED FOR UPDATE (E,F) 26 28088 25840 + ------------------------------------------------------------------------------- + ENERGY 27 0.000694 0.000715 43.89 + FORCES 27 0.036706 0.036026 + INFORMATION USED FOR UPDATE (E,F) 27 28029 25776 + ------------------------------------------------------------------------------- + ENERGY 28 0.000692 0.000713 43.18 + FORCES 28 0.036630 0.035964 + INFORMATION USED FOR UPDATE (E,F) 28 28011 25774 + ------------------------------------------------------------------------------- + ENERGY 29 0.000689 0.000712 43.16 + FORCES 29 0.036566 0.035901 + INFORMATION USED FOR UPDATE (E,F) 29 27905 25664 + ------------------------------------------------------------------------------- + ENERGY 30 0.000687 0.000711 43.67 + FORCES 30 0.036549 0.035896 + INFORMATION USED FOR UPDATE (E,F) 30 28219 25963 + ------------------------------------------------------------------------------- + ENERGY 31 0.000685 0.000709 43.00 + FORCES 31 0.036447 0.035794 + INFORMATION USED FOR UPDATE (E,F) 31 27996 25753 + ------------------------------------------------------------------------------- + ENERGY 32 0.000683 0.000707 43.61 + FORCES 32 0.036374 0.035722 + INFORMATION USED FOR UPDATE (E,F) 32 28176 25939 + ------------------------------------------------------------------------------- + ENERGY 33 0.000682 0.000708 43.95 + FORCES 33 0.036312 0.035666 + INFORMATION USED FOR UPDATE (E,F) 33 28160 25916 + ------------------------------------------------------------------------------- + ENERGY 34 0.000680 0.000705 43.70 + FORCES 34 0.036233 0.035586 + INFORMATION USED FOR UPDATE (E,F) 34 27911 25665 + ------------------------------------------------------------------------------- + ENERGY 35 0.000678 0.000704 44.64 + FORCES 35 0.036182 0.035533 + INFORMATION USED FOR UPDATE (E,F) 35 28197 25970 + ------------------------------------------------------------------------------- + ENERGY 36 0.000677 0.000703 43.73 + FORCES 36 0.036160 0.035514 + INFORMATION USED FOR UPDATE (E,F) 36 27893 25658 + ------------------------------------------------------------------------------- + ENERGY 37 0.000675 0.000703 44.80 + FORCES 37 0.036112 0.035468 + INFORMATION USED FOR UPDATE (E,F) 37 28245 26010 + ------------------------------------------------------------------------------- + ENERGY 38 0.000674 0.000701 44.67 + FORCES 38 0.036072 0.035430 + INFORMATION USED FOR UPDATE (E,F) 38 28208 25974 + ------------------------------------------------------------------------------- + ENERGY 39 0.000672 0.000701 43.83 + FORCES 39 0.036005 0.035361 + INFORMATION USED FOR UPDATE (E,F) 39 28092 25852 + ------------------------------------------------------------------------------- + ENERGY 40 0.000670 0.000700 44.15 + FORCES 40 0.036002 0.035362 + INFORMATION USED FOR UPDATE (E,F) 40 28143 25921 + ------------------------------------------------------------------------------- + ENERGY 41 0.000669 0.000700 44.55 + FORCES 41 0.035943 0.035304 + INFORMATION USED FOR UPDATE (E,F) 41 28108 25880 + ------------------------------------------------------------------------------- + ENERGY 42 0.000667 0.000698 43.63 + FORCES 42 0.035897 0.035260 + INFORMATION USED FOR UPDATE (E,F) 42 28323 26094 + ------------------------------------------------------------------------------- + ENERGY 43 0.000666 0.000698 45.04 + FORCES 43 0.035864 0.035228 + INFORMATION USED FOR UPDATE (E,F) 43 28358 26124 + ------------------------------------------------------------------------------- + ENERGY 44 0.000665 0.000697 43.56 + FORCES 44 0.035834 0.035197 + INFORMATION USED FOR UPDATE (E,F) 44 28223 25984 + ------------------------------------------------------------------------------- + ENERGY 45 0.000663 0.000696 43.65 + FORCES 45 0.035815 0.035180 + INFORMATION USED FOR UPDATE (E,F) 45 28311 26087 + ------------------------------------------------------------------------------- + ENERGY 46 0.000662 0.000695 43.93 + FORCES 46 0.035766 0.035129 + INFORMATION USED FOR UPDATE (E,F) 46 28158 25945 + ------------------------------------------------------------------------------- + ENERGY 47 0.000661 0.000694 43.49 + FORCES 47 0.035700 0.035060 + INFORMATION USED FOR UPDATE (E,F) 47 27948 25731 + ------------------------------------------------------------------------------- + ENERGY 48 0.000660 0.000692 43.46 + FORCES 48 0.035666 0.035029 + INFORMATION USED FOR UPDATE (E,F) 48 28353 26136 + ------------------------------------------------------------------------------- + ENERGY 49 0.000659 0.000690 43.28 + FORCES 49 0.035635 0.034996 + INFORMATION USED FOR UPDATE (E,F) 49 28069 25843 + ------------------------------------------------------------------------------- + ENERGY 50 0.000658 0.000689 43.87 + FORCES 50 0.035610 0.034970 + INFORMATION USED FOR UPDATE (E,F) 50 28468 26223 + ------------------------------------------------------------------------------- + ENERGY 51 0.000656 0.000689 43.53 + FORCES 51 0.035561 0.034914 + INFORMATION USED FOR UPDATE (E,F) 51 28555 26327 + ------------------------------------------------------------------------------- + ENERGY 52 0.000656 0.000689 43.64 + FORCES 52 0.035540 0.034893 + INFORMATION USED FOR UPDATE (E,F) 52 28442 26209 + ------------------------------------------------------------------------------- + ENERGY 53 0.000655 0.000688 43.76 + FORCES 53 0.035512 0.034868 + INFORMATION USED FOR UPDATE (E,F) 53 28396 26172 + ------------------------------------------------------------------------------- + ENERGY 54 0.000654 0.000687 43.25 + FORCES 54 0.035489 0.034843 + INFORMATION USED FOR UPDATE (E,F) 54 27810 25576 + ------------------------------------------------------------------------------- + ENERGY 55 0.000652 0.000687 43.54 + FORCES 55 0.035468 0.034822 + INFORMATION USED FOR UPDATE (E,F) 55 28133 25912 + ------------------------------------------------------------------------------- + ENERGY 56 0.000651 0.000687 44.34 + FORCES 56 0.035442 0.034793 + INFORMATION USED FOR UPDATE (E,F) 56 28348 26119 + ------------------------------------------------------------------------------- + ENERGY 57 0.000650 0.000685 44.27 + FORCES 57 0.035404 0.034753 + INFORMATION USED FOR UPDATE (E,F) 57 28142 25919 + ------------------------------------------------------------------------------- + ENERGY 58 0.000650 0.000685 44.18 + FORCES 58 0.035374 0.034722 + INFORMATION USED FOR UPDATE (E,F) 58 28031 25806 + ------------------------------------------------------------------------------- + ENERGY 59 0.000649 0.000685 45.48 + FORCES 59 0.035336 0.034682 + INFORMATION USED FOR UPDATE (E,F) 59 28298 26071 + ------------------------------------------------------------------------------- + ENERGY 60 0.000649 0.000684 43.22 + FORCES 60 0.035323 0.034666 + INFORMATION USED FOR UPDATE (E,F) 60 28192 25965 + ------------------------------------------------------------------------------- + ENERGY 61 0.000648 0.000685 44.46 + FORCES 61 0.035308 0.034650 + INFORMATION USED FOR UPDATE (E,F) 61 28704 26478 + ------------------------------------------------------------------------------- + ENERGY 62 0.000647 0.000683 45.83 + FORCES 62 0.035292 0.034632 + INFORMATION USED FOR UPDATE (E,F) 62 28134 25903 + ------------------------------------------------------------------------------- + ENERGY 63 0.000646 0.000683 46.50 + FORCES 63 0.035258 0.034599 + INFORMATION USED FOR UPDATE (E,F) 63 28298 26064 + ------------------------------------------------------------------------------- + ENERGY 64 0.000645 0.000683 46.99 + FORCES 64 0.035251 0.034593 + INFORMATION USED FOR UPDATE (E,F) 64 28386 26151 + ------------------------------------------------------------------------------- + ENERGY 65 0.000644 0.000682 44.78 + FORCES 65 0.035249 0.034594 + INFORMATION USED FOR UPDATE (E,F) 65 28174 25944 + ------------------------------------------------------------------------------- + ENERGY 66 0.000644 0.000681 45.72 + FORCES 66 0.035226 0.034569 + INFORMATION USED FOR UPDATE (E,F) 66 28276 26048 + ------------------------------------------------------------------------------- + ENERGY 67 0.000643 0.000681 45.12 + FORCES 67 0.035214 0.034555 + INFORMATION USED FOR UPDATE (E,F) 67 28258 26032 + ------------------------------------------------------------------------------- + ENERGY 68 0.000642 0.000681 46.34 + FORCES 68 0.035203 0.034546 + INFORMATION USED FOR UPDATE (E,F) 68 28227 25994 + ------------------------------------------------------------------------------- + ENERGY 69 0.000641 0.000680 47.04 + FORCES 69 0.035197 0.034539 + INFORMATION USED FOR UPDATE (E,F) 69 28534 26305 + ------------------------------------------------------------------------------- + ENERGY 70 0.000641 0.000679 46.72 + FORCES 70 0.035192 0.034531 + INFORMATION USED FOR UPDATE (E,F) 70 28318 26088 + ------------------------------------------------------------------------------- + ENERGY 71 0.000640 0.000678 46.68 + FORCES 71 0.035182 0.034522 + INFORMATION USED FOR UPDATE (E,F) 71 28510 26283 + ------------------------------------------------------------------------------- + ENERGY 72 0.000639 0.000678 54.25 + FORCES 72 0.035161 0.034501 + INFORMATION USED FOR UPDATE (E,F) 72 28287 26057 + ------------------------------------------------------------------------------- + ENERGY 73 0.000639 0.000678 46.56 + FORCES 73 0.035156 0.034498 + INFORMATION USED FOR UPDATE (E,F) 73 28127 25900 + ------------------------------------------------------------------------------- + ENERGY 74 0.000638 0.000677 44.53 + FORCES 74 0.035156 0.034500 + INFORMATION USED FOR UPDATE (E,F) 74 28579 26343 + ------------------------------------------------------------------------------- + ENERGY 75 0.000637 0.000677 45.17 + FORCES 75 0.035152 0.034493 + INFORMATION USED FOR UPDATE (E,F) 75 28374 26136 + ------------------------------------------------------------------------------- + ENERGY 76 0.000636 0.000676 43.37 + FORCES 76 0.035132 0.034472 + INFORMATION USED FOR UPDATE (E,F) 76 28452 26212 + ------------------------------------------------------------------------------- + ENERGY 77 0.000636 0.000676 45.12 + FORCES 77 0.035106 0.034444 + INFORMATION USED FOR UPDATE (E,F) 77 28123 25887 + ------------------------------------------------------------------------------- + ENERGY 78 0.000635 0.000675 43.97 + FORCES 78 0.035095 0.034432 + INFORMATION USED FOR UPDATE (E,F) 78 28257 26025 + ------------------------------------------------------------------------------- + ENERGY 79 0.000635 0.000675 45.51 + FORCES 79 0.035092 0.034430 + INFORMATION USED FOR UPDATE (E,F) 79 28712 26468 + ------------------------------------------------------------------------------- + ENERGY 80 0.000634 0.000675 44.86 + FORCES 80 0.035079 0.034418 + INFORMATION USED FOR UPDATE (E,F) 80 28606 26363 + ------------------------------------------------------------------------------- + ENERGY 81 0.000633 0.000675 44.00 + FORCES 81 0.035071 0.034409 + INFORMATION USED FOR UPDATE (E,F) 81 28414 26176 + ------------------------------------------------------------------------------- + ENERGY 82 0.000632 0.000675 44.90 + FORCES 82 0.035056 0.034395 + INFORMATION USED FOR UPDATE (E,F) 82 28044 25804 + ------------------------------------------------------------------------------- + ENERGY 83 0.000632 0.000674 43.74 + FORCES 83 0.035036 0.034373 + INFORMATION USED FOR UPDATE (E,F) 83 28570 26320 + ------------------------------------------------------------------------------- + ENERGY 84 0.000631 0.000673 44.26 + FORCES 84 0.035025 0.034359 + INFORMATION USED FOR UPDATE (E,F) 84 28490 26256 + ------------------------------------------------------------------------------- + ENERGY 85 0.000631 0.000673 45.31 + FORCES 85 0.035018 0.034350 + INFORMATION USED FOR UPDATE (E,F) 85 28349 26111 + ------------------------------------------------------------------------------- + ENERGY 86 0.000630 0.000672 44.17 + FORCES 86 0.035022 0.034354 + INFORMATION USED FOR UPDATE (E,F) 86 28245 26006 + ------------------------------------------------------------------------------- + ENERGY 87 0.000630 0.000672 44.17 + FORCES 87 0.035018 0.034348 + INFORMATION USED FOR UPDATE (E,F) 87 28129 25897 + ------------------------------------------------------------------------------- diff --git a/examples/interface-LAMMPS/H2O_RPBE-D3_128mol_external/nnp-data/scaling.data b/examples/interface-LAMMPS/H2O_RPBE-D3_128mol_external/nnp-data/scaling.data new file mode 100644 index 000000000..24d665ccf --- /dev/null +++ b/examples/interface-LAMMPS/H2O_RPBE-D3_128mol_external/nnp-data/scaling.data @@ -0,0 +1,58 @@ + 1 1 1.088201664 9.616641912 2.270109565 + 1 2 0.732744389 5.002855932 1.327702465 + 1 3 0.760107838 7.142794297 1.647742147 + 1 4 0.548422859 3.766177117 1.016703770 + 1 5 0.400806651 4.146983240 0.909602933 + 1 6 0.362093522 2.267823940 0.649481595 + 1 7 0.189191039 2.229265268 0.457092189 + 1 8 0.267041787 1.320874236 0.424021804 + 1 9 0.245130998 0.947511607 0.362454975 + 1 10 0.222489101 2.759621601 0.539082969 + 1 11 0.147436017 0.555992707 0.267708440 + 1 12 0.099110926 1.726540533 0.295581816 + 1 13 0.065093699 0.345217577 0.185155535 + 1 14 0.031653527 0.912931701 0.150225678 + 1 15 0.002920282 0.264539818 0.076473362 + 1 16 0.000321454 0.286964256 0.045764109 + 1 17 0.000246938 0.138487311 0.017696446 + 1 18 0.005099284 0.583191737 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0.009564104 0.390852331 0.152946724 + 2 16 0.000003880 2.036706882 0.054190131 + 2 17 0.002472623 0.343354006 0.016697369 + 2 18 0.000022353 0.056319317 0.000955763 + 2 19 0.054785372 3.018259758 0.204054793 + 2 20 0.001379524 0.498788004 0.012802849 + 2 21 0.006685277 0.267395828 0.030865481 + 2 22 0.017021399 1.416779651 0.076329790 + 2 23 0.019759832 0.407563783 0.048851573 + 2 24 0.000592976 0.233240507 0.007212399 + 2 25 0.000011145 0.035285773 0.000426102 + 2 26 0.017309321 0.822454100 0.050874152 + 2 27 0.004098051 0.785570314 0.036954443 + 2 28 0.000040524 0.098448069 0.001213796 + 2 29 0.006037465 0.098674752 0.016153531 + 2 30 0.002959549 0.154785376 0.011643250 + -0.2378336387 -0.1948975729 diff --git a/examples/interface-LAMMPS/H2O_RPBE-D3_128mol_external/nnp-data/weights.001.data b/examples/interface-LAMMPS/H2O_RPBE-D3_128mol_external/nnp-data/weights.001.data new file mode 100644 index 000000000..8796e3ef4 --- /dev/null +++ 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1.3945583302387059e+01 1.5343435001253338e+01 3.6400034285235141e+00 +3352 1.8436557062773280e+00 9.8100220259307003e-01 6.8687483212176836e+00 +281 -3.4422791243100384e+00 9.6216308639370194e+00 4.1226930665091919e+00 +8385 6.5501879633626832e+00 -2.8815895204292752e+00 -3.8112147213496691e+01 diff --git a/examples/interface-LAMMPS/H2O_RPBE-D3_external/md.lmp b/examples/interface-LAMMPS/H2O_RPBE-D3_external/md.lmp new file mode 100644 index 000000000..17598a410 --- /dev/null +++ b/examples/interface-LAMMPS/H2O_RPBE-D3_external/md.lmp @@ -0,0 +1,48 @@ +############################################################################### +# MD simulation for NN water +############################################################################### + +############################################################################### +# VARIABLES +############################################################################### +clear +# Configuration files +variable cfgFile string "h2o_8640_liquid_NpT_RPBE-D3.data" +# Timesteps +variable numSteps equal 5 +variable dt equal 0.0005 +# NN +variable nnpCutoff equal 6.36 +variable nnpDir string "nnp-data" +# Masses +variable mass_H equal 1.00794 +variable mass_O equal 15.9994 + +############################################################################### +# GENERAL SETUP +############################################################################### +units metal +boundary p p p +atom_style atomic +read_data ${cfgFile} +mass 1 ${mass_H} +mass 2 ${mass_O} +timestep ${dt} +thermo 1 + +############################################################################### +# NN +############################################################################### +pair_style nnp/external "H O" dir ${nnpDir} cflength 1.8897261328 cfenergy 0.0367493254 +pair_coeff * * ${nnpCutoff} + +############################################################################### +# INTEGRATOR +############################################################################### +fix INT all nve +dump 1 all atom 1 traj.dump + +############################################################################### +# SIMULATION +############################################################################### +run ${numSteps} diff --git a/examples/interface-LAMMPS/H2O_RPBE-D3_external/nnp-data/input.nn b/examples/interface-LAMMPS/H2O_RPBE-D3_external/nnp-data/input.nn new file mode 100644 index 000000000..1dc112095 --- /dev/null +++ b/examples/interface-LAMMPS/H2O_RPBE-D3_external/nnp-data/input.nn @@ -0,0 +1,175 @@ +############################################################################### +# HDNNP for water H2O +############################################################################### +# Length unit : Bohr +# Energy unit : Ha +# Reference method: RPBE-D3 +############################################################################### + +############################################################################### +# DATA SET NORMALIZATION +############################################################################### +# This section was automatically added by nnp-norm. +mean_energy -2.5521343547039809E+01 +conv_energy 2.4265748255366972E+02 +conv_length 5.8038448995319847E+00 +############################################################################### + +############################################################################### +# GENERAL NNP SETTINGS +############################################################################### +number_of_elements 2 # Number of elements. +elements H O # Specification of elements. +#atom_energy H -0.45890771 # Free atom reference energy (H). +#atom_energy O -74.94518524 # Free atom reference energy (O). +cutoff_type 2 # Cutoff type. +scale_symmetry_functions # Scale all symmetry functions with min/max values. +#scale_symmetry_functions_sigma # Scale all symmetry functions with sigma. +scale_min_short 0.0 # Minimum value for scaling. +scale_max_short 1.0 # Maximum value for scaling. +center_symmetry_functions # Center all symmetry functions, i.e. subtract mean value. +global_hidden_layers_short 2 # Number of hidden layers. +global_nodes_short 25 25 # Number of nodes in each hidden layer. +global_activation_short t t l # Activation function for each hidden layer and output layer. +#normalize_nodes # Normalize input of nodes. + +############################################################################### +# ADDITIONAL SETTINGS FOR TRAINING +############################################################################### +epochs 25 # Number of training epochs. +updater_type 1 # Weight update method (0 = Gradient Descent, 1 = Kalman filter). +parallel_mode 4 # Training parallelization used (0 = Serial, 1 = Multi-stream, 2 = MS with PMO). +update_strategy 0 # Update strategy (0 = Combined, 1 = Per-element). +selection_mode 2 # Update candidate selection mode (0 = Random, 1 = Sort, 2 = Threshold). +memorize_symfunc_results # Keep symmetry function results in memory. +random_seed 2 +test_fraction 0.1 # Fraction of structures kept for testing. +use_short_forces # Use forces for training. +force_weight 10.0 # Weight of force updates relative to energy updates. +short_energy_fraction 1.000 # Fraction of energy updates per epoch. +short_force_fraction 0.041 # Fraction of force updates per epoch. +short_energy_error_threshold 1.00 # RMSE threshold for energy update candidates. +short_force_error_threshold 1.00 # RMSE threshold for force update candidates. +rmse_threshold_trials 3 # Maximum number of RMSE threshold trials. +#repeated_energy_update # After force update perform energy update for corresponding structure. +#use_old_weights_short # Restart fitting with old weight parameters. +weights_min -1.0 # Minimum value for initial random weights. +weights_max 1.0 # Maximum value for initial random weights. +#precondition_weights # Precondition weights with initial energies. +#nguyen_widrow_weights_short # Initialize neural network weights according to Nguyen-Widrow scheme. +write_trainpoints 25 # Write energy comparison. +write_trainforces 25 # Write force comparison. +write_weights_epoch # Write weights. +write_neuronstats 5 10 # Write neuron statistics. +write_trainlog # Write training log file. +#################### +# GRADIENT DESCENT # +#################### +gradient_type 0 # Gradient descent type (0 = Fixed step size). +gradient_eta 1.0E-4 # Gradient descent parameter eta (fixed step size). +############################ +# KALMAN FILTER (STANDARD) # +############################ +kalman_type 0 # Kalman filter type (0 = Standard, 1 = Fading memory). +kalman_epsilon 1.0E-2 # General Kalman filter parameter epsilon (sigmoidal: 0.01, linear: 0.001). +kalman_q0 0.01 # General Kalman filter parameter q0 ("large"). +kalman_qtau 2.302 # General Kalman filter parameter qtau (2.302 => 1 order of magnitude per epoch). +kalman_qmin 1.0E-6 # General Kalman filter parameter qmin (typ. 1.0E-6). +kalman_eta 0.01 # Standard Kalman filter parameter eta (0.001-1.0). +kalman_etatau 2.302 # Standard Kalman filter parameter etatau (2.302 => 1 order of magnitude per epoch). +kalman_etamax 1.0 # Standard Kalman filter parameter etamax (1.0+). +################################# +# KALMAN FILTER (FADING MEMORY) # +################################# +#kalman_type 1 # Kalman filter type (0 = Standard, 1 = Fading memory). +#kalman_epsilon 1.0E-1 # General Kalman filter parameter epsilon (sigmoidal: 0.01, linear: 0.001). +#kalman_q0 0.00 # General Kalman filter parameter q0 ("large"). +#kalman_qtau 2.302 # General Kalman filter parameter qtau (2.302 => 1 order of magnitude per epoch). +#kalman_qmin 0.0E-6 # General Kalman filter parameter qmin (typ. 1.0E-6). +#kalman_lambda_short 0.96000 # Fading memory Kalman filter parameter lambda (forgetting factor 0.95-0.99). +#kalman_nue_short 0.99950 # Fading memory Kalman filter parameter nu (0.99-0.9995). + +############################################################################### +# SYMMETRY FUNCTIONS +############################################################################### + +# Radial symmetry function (type 2): +#symfunction_short 2 + +# Narrow Angular symmetry function (type 3): +#symfunction_short 3 + +# Wide Angular symmetry function (type 9): +#symfunction_short 9 + +# radial H H +symfunction_short H 2 H 0.001 0.0 12.00 +symfunction_short H 2 H 0.01 0.0 12.00 +symfunction_short H 2 H 0.03 0.0 12.00 +symfunction_short H 2 H 0.06 0.0 12.00 +symfunction_short H 2 H 0.15 1.9 12.00 +symfunction_short H 2 H 0.30 1.9 12.00 +symfunction_short H 2 H 0.60 1.9 12.00 +symfunction_short H 2 H 1.50 1.9 12.00 + +# radial H O / O H +symfunction_short H 2 O 0.001 0.0 12.00 +symfunction_short H 2 O 0.01 0.0 12.00 +symfunction_short H 2 O 0.03 0.0 12.00 +symfunction_short H 2 O 0.06 0.0 12.00 +symfunction_short H 2 O 0.15 0.9 12.00 +symfunction_short H 2 O 0.30 0.9 12.00 +symfunction_short H 2 O 0.60 0.9 12.00 +symfunction_short H 2 O 1.50 0.9 12.00 + +symfunction_short O 2 H 0.001 0.0 12.00 +symfunction_short O 2 H 0.01 0.0 12.00 +symfunction_short O 2 H 0.03 0.0 12.00 +symfunction_short O 2 H 0.06 0.0 12.00 +symfunction_short O 2 H 0.15 0.9 12.00 +symfunction_short O 2 H 0.30 0.9 12.00 +symfunction_short O 2 H 0.60 0.9 12.00 +symfunction_short O 2 H 1.50 0.9 12.00 + +# radial O O +symfunction_short O 2 O 0.001 0.0 12.00 +symfunction_short O 2 O 0.01 0.0 12.00 +symfunction_short O 2 O 0.03 0.0 12.00 +symfunction_short O 2 O 0.06 0.0 12.00 +symfunction_short O 2 O 0.15 4.0 12.00 +symfunction_short O 2 O 0.30 4.0 12.00 +symfunction_short O 2 O 0.60 4.0 12.00 +symfunction_short O 2 O 1.50 4.0 12.00 + +# angular +symfunction_short H 3 O H 0.2 1.0 1.0 12.00000 + +symfunction_short O 3 H H 0.07 1.0 1.0 12.00000 +symfunction_short H 3 O H 0.07 1.0 1.0 12.00000 +symfunction_short O 3 H H 0.07 -1.0 1.0 12.00000 +symfunction_short H 3 O H 0.07 -1.0 1.0 12.00000 + +symfunction_short O 3 H H 0.03 1.0 1.0 12.00000 +symfunction_short H 3 O H 0.03 1.0 1.0 12.00000 +symfunction_short O 3 H H 0.03 -1.0 1.0 12.00000 +symfunction_short H 3 O H 0.03 -1.0 1.0 12.00000 + +symfunction_short O 3 H H 0.01 1.0 4.0 12.00000 +symfunction_short H 3 O H 0.01 1.0 4.0 12.00000 +symfunction_short O 3 H H 0.01 -1.0 4.0 12.00000 +symfunction_short H 3 O H 0.01 -1.0 4.0 12.00000 + +symfunction_short O 3 O H 0.03 1.0 1.0 12.00000 +symfunction_short O 3 O H 0.03 -1.0 1.0 12.00000 +symfunction_short O 3 O H 0.001 1.0 4.0 12.00000 +symfunction_short O 3 O H 0.001 -1.0 4.0 12.00000 + +symfunction_short H 3 O O 0.03 1.0 1.0 12.00000 +symfunction_short H 3 O O 0.03 -1.0 1.0 12.00000 +symfunction_short H 3 O O 0.001 1.0 4.0 12.00000 +symfunction_short H 3 O O 0.001 -1.0 4.0 12.00000 + +symfunction_short O 3 O O 0.03 1.0 1.0 12.00000 +symfunction_short O 3 O O 0.03 -1.0 1.0 12.00000 +symfunction_short O 3 O O 0.001 1.0 4.0 12.00000 +symfunction_short O 3 O O 0.001 -1.0 4.0 12.00000 diff --git a/examples/interface-LAMMPS/H2O_RPBE-D3_external/nnp-data/nnp-train.log.0000 b/examples/interface-LAMMPS/H2O_RPBE-D3_external/nnp-data/nnp-train.log.0000 new file mode 100644 index 000000000..53cbd1091 --- /dev/null +++ b/examples/interface-LAMMPS/H2O_RPBE-D3_external/nnp-data/nnp-train.log.0000 @@ -0,0 +1,714 @@ + +*** SETUP: MPI **************************************************************** + +Number of processors: 16 +Process 1 of 16 (rank 0): n18-040 +Process 2 of 16 (rank 1): n18-040 +Process 3 of 16 (rank 2): n18-040 +Process 4 of 16 (rank 3): n18-040 +Process 5 of 16 (rank 4): n18-040 +Process 6 of 16 (rank 5): n18-040 +Process 7 of 16 (rank 6): n18-040 +Process 8 of 16 (rank 7): n18-040 +Process 9 of 16 (rank 8): n18-040 +Process 10 of 16 (rank 9): n18-040 +Process 11 of 16 (rank 10): n18-040 +Process 12 of 16 (rank 11): n18-040 +Process 13 of 16 (rank 12): n18-040 +Process 14 of 16 (rank 13): n18-040 +Process 15 of 16 (rank 14): n18-040 +Process 16 of 16 (rank 15): n18-040 +******************************************************************************* + +******************************************************************************* + + NNP LIBRARY v0.1.0 + ------------------ + +Git branch : master +Git revision: d2f83cd (d2f83cde386d59595aea395bfe3755dccebc195a) + +******************************************************************************* + +*** SETUP: SETTINGS FILE ****************************************************** + +Settings file name: input.nn +Read 167 lines. +Found 102 lines with keywords. +******************************************************************************* + +*** SETUP: NORMALIZATION ****************************************************** + +Data set normalization is used. +Mean energy per atom : -2.5521343547039809E+01 +Conversion factor energy : 2.4265748255366972E+02 +Conversion factor length : 5.8038448995319847E+00 +******************************************************************************* + +*** SETUP: ELEMENT MAP ******************************************************** + +Number of element strings found: 2 +Element 0: H ( 1) +Element 1: O ( 8) +******************************************************************************* + +*** SETUP: ELEMENTS *********************************************************** + +Number of elements is consistent: 2 +Atomic energy offsets per element: +Element 0: 0.00000000E+00 +Element 1: 0.00000000E+00 +******************************************************************************* + +*** SETUP: CUTOFF FUNCTIONS *************************************************** + +Parameter alpha for inner cutoff: 0.000000 +Inner cutoff = Symmetry function cutoff * alpha +Equal cutoff function type for all symmetry functions: +CutoffFunction::CT_TANHU (2) +f(r) = tanh^3(1 - r/rc) +******************************************************************************* + +*** SETUP: SYMMETRY FUNCTIONS ************************************************* + +Abbreviations: +-------------- +ind .... Symmetry function index. +ec ..... Central atom element. +ty ..... Symmetry function type. +e1 ..... Neighbor 1 element. +e2 ..... Neighbor 2 element. +eta .... Gaussian width eta. +rs ..... Shift distance of Gaussian. +la ..... Angle prefactor lambda. +zeta ... Angle term exponent zeta. +rc ..... Cutoff radius. +ct ..... Cutoff type. +ca ..... Cutoff alpha. +ln ..... Line number in settings file. + +Short range atomic symmetry functions element H : +------------------------------------------------------------------------------- + ind ec ty e1 e2 eta rs la zeta rc ct ca ln +------------------------------------------------------------------------------- + 1 H 2 H 2.969E-05 0.000E+00 6.965E+01 2 0.00 98 + 2 H 2 O 2.969E-05 0.000E+00 6.965E+01 2 0.00 108 + 3 H 2 H 2.969E-04 0.000E+00 6.965E+01 2 0.00 99 + 4 H 2 O 2.969E-04 0.000E+00 6.965E+01 2 0.00 109 + 5 H 2 H 8.906E-04 0.000E+00 6.965E+01 2 0.00 100 + 6 H 2 O 8.906E-04 0.000E+00 6.965E+01 2 0.00 110 + 7 H 2 H 1.781E-03 0.000E+00 6.965E+01 2 0.00 101 + 8 H 2 O 1.781E-03 0.000E+00 6.965E+01 2 0.00 111 + 9 H 2 O 4.453E-03 5.223E+00 6.965E+01 2 0.00 112 + 10 H 2 H 4.453E-03 1.103E+01 6.965E+01 2 0.00 102 + 11 H 2 O 8.906E-03 5.223E+00 6.965E+01 2 0.00 113 + 12 H 2 H 8.906E-03 1.103E+01 6.965E+01 2 0.00 103 + 13 H 2 O 1.781E-02 5.223E+00 6.965E+01 2 0.00 114 + 14 H 2 H 1.781E-02 1.103E+01 6.965E+01 2 0.00 104 + 15 H 2 O 4.453E-02 5.223E+00 6.965E+01 2 0.00 115 + 16 H 2 H 4.453E-02 1.103E+01 6.965E+01 2 0.00 105 + 17 H 3 O O 2.969E-05 0.000E+00 -1 4.0 6.965E+01 2 0.00 162 + 18 H 3 O O 2.969E-05 0.000E+00 1 4.0 6.965E+01 2 0.00 161 + 19 H 3 H O 2.969E-04 0.000E+00 -1 4.0 6.965E+01 2 0.00 152 + 20 H 3 H O 2.969E-04 0.000E+00 1 4.0 6.965E+01 2 0.00 150 + 21 H 3 H O 8.906E-04 0.000E+00 -1 1.0 6.965E+01 2 0.00 147 + 22 H 3 O O 8.906E-04 0.000E+00 -1 1.0 6.965E+01 2 0.00 160 + 23 H 3 H O 8.906E-04 0.000E+00 1 1.0 6.965E+01 2 0.00 145 + 24 H 3 O O 8.906E-04 0.000E+00 1 1.0 6.965E+01 2 0.00 159 + 25 H 3 H O 2.078E-03 0.000E+00 -1 1.0 6.965E+01 2 0.00 142 + 26 H 3 H O 2.078E-03 0.000E+00 1 1.0 6.965E+01 2 0.00 140 + 27 H 3 H O 5.937E-03 0.000E+00 1 1.0 6.965E+01 2 0.00 137 +------------------------------------------------------------------------------- +Short range atomic symmetry functions element O : +------------------------------------------------------------------------------- + ind ec ty e1 e2 eta rs la zeta rc ct ca ln +------------------------------------------------------------------------------- + 1 O 2 H 2.969E-05 0.000E+00 6.965E+01 2 0.00 117 + 2 O 2 O 2.969E-05 0.000E+00 6.965E+01 2 0.00 127 + 3 O 2 H 2.969E-04 0.000E+00 6.965E+01 2 0.00 118 + 4 O 2 O 2.969E-04 0.000E+00 6.965E+01 2 0.00 128 + 5 O 2 H 8.906E-04 0.000E+00 6.965E+01 2 0.00 119 + 6 O 2 O 8.906E-04 0.000E+00 6.965E+01 2 0.00 129 + 7 O 2 H 1.781E-03 0.000E+00 6.965E+01 2 0.00 120 + 8 O 2 O 1.781E-03 0.000E+00 6.965E+01 2 0.00 130 + 9 O 2 H 4.453E-03 5.223E+00 6.965E+01 2 0.00 121 + 10 O 2 O 4.453E-03 2.322E+01 6.965E+01 2 0.00 131 + 11 O 2 H 8.906E-03 5.223E+00 6.965E+01 2 0.00 122 + 12 O 2 O 8.906E-03 2.322E+01 6.965E+01 2 0.00 132 + 13 O 2 H 1.781E-02 5.223E+00 6.965E+01 2 0.00 123 + 14 O 2 O 1.781E-02 2.322E+01 6.965E+01 2 0.00 133 + 15 O 2 H 4.453E-02 5.223E+00 6.965E+01 2 0.00 124 + 16 O 2 O 4.453E-02 2.322E+01 6.965E+01 2 0.00 134 + 17 O 3 H O 2.969E-05 0.000E+00 -1 4.0 6.965E+01 2 0.00 157 + 18 O 3 O O 2.969E-05 0.000E+00 -1 4.0 6.965E+01 2 0.00 167 + 19 O 3 H O 2.969E-05 0.000E+00 1 4.0 6.965E+01 2 0.00 156 + 20 O 3 O O 2.969E-05 0.000E+00 1 4.0 6.965E+01 2 0.00 166 + 21 O 3 H H 2.969E-04 0.000E+00 -1 4.0 6.965E+01 2 0.00 151 + 22 O 3 H H 2.969E-04 0.000E+00 1 4.0 6.965E+01 2 0.00 149 + 23 O 3 H H 8.906E-04 0.000E+00 -1 1.0 6.965E+01 2 0.00 146 + 24 O 3 H O 8.906E-04 0.000E+00 -1 1.0 6.965E+01 2 0.00 155 + 25 O 3 O O 8.906E-04 0.000E+00 -1 1.0 6.965E+01 2 0.00 165 + 26 O 3 H H 8.906E-04 0.000E+00 1 1.0 6.965E+01 2 0.00 144 + 27 O 3 H O 8.906E-04 0.000E+00 1 1.0 6.965E+01 2 0.00 154 + 28 O 3 O O 8.906E-04 0.000E+00 1 1.0 6.965E+01 2 0.00 164 + 29 O 3 H H 2.078E-03 0.000E+00 -1 1.0 6.965E+01 2 0.00 141 + 30 O 3 H H 2.078E-03 0.000E+00 1 1.0 6.965E+01 2 0.00 139 +------------------------------------------------------------------------------- +Minimum cutoff radius for element H: 69.646139 +Minimum cutoff radius for element O: 69.646139 +Maximum cutoff radius (global) : 69.646139 +******************************************************************************* + +*** SETUP: SYMMETRY FUNCTION GROUPS ******************************************* + +Abbreviations: +-------------- +ind .... Symmetry function group index. +ec ..... Central atom element. +ty ..... Symmetry function type. +e1 ..... Neighbor 1 element. +e2 ..... Neighbor 2 element. +eta .... Gaussian width eta. +rs ..... Shift distance of Gaussian. +la ..... Angle prefactor lambda. +zeta ... Angle term exponent zeta. +rc ..... Cutoff radius. +ct ..... Cutoff type. +ca ..... Cutoff alpha. +ln ..... Line number in settings file. +mi ..... Member index. +sfi .... Symmetry function index. +e ...... Recalculate exponential term. + +Short range atomic symmetry function groups element H : +------------------------------------------------------------------------------- + ind ec ty e1 e2 eta rs la zeta rc ct ca ln mi sfi e +------------------------------------------------------------------------------- + 1 H 2 H * * 6.965E+01 2 0.00 * * * + - - - - 2.969E-05 0.000E+00 - - - 97 1 1 + - - - - 2.969E-04 0.000E+00 - - - 98 2 3 + - - - - 8.906E-04 0.000E+00 - - - 99 3 5 + - - - - 1.781E-03 0.000E+00 - - - 100 4 7 + - - - - 4.453E-03 1.103E+01 - - - 101 5 10 + - - - - 8.906E-03 1.103E+01 - - - 102 6 12 + - - - - 1.781E-02 1.103E+01 - - - 103 7 14 + - - - - 4.453E-02 1.103E+01 - - - 104 8 16 + 2 H 2 O * * 6.965E+01 2 0.00 * * * + - - - - 2.969E-05 0.000E+00 - - - 107 1 2 + - - - - 2.969E-04 0.000E+00 - - - 108 2 4 + - - - - 8.906E-04 0.000E+00 - - - 109 3 6 + - - - - 1.781E-03 0.000E+00 - - - 110 4 8 + - - - - 4.453E-03 5.223E+00 - - - 111 5 9 + - - - - 8.906E-03 5.223E+00 - - - 112 6 11 + - - - - 1.781E-02 5.223E+00 - - - 113 7 13 + - - - - 4.453E-02 5.223E+00 - - - 114 8 15 + 3 H 3 H O * * * * 6.965E+01 2 0.00 * * * * + - - - - - 2.969E-04 0.000E+00 -1 4.0 - - - 151 1 19 1 + - - - - - 2.969E-04 0.000E+00 1 4.0 - - - 149 2 20 0 + - - - - - 8.906E-04 0.000E+00 -1 1.0 - - - 146 3 21 1 + - - - - - 8.906E-04 0.000E+00 1 1.0 - - - 144 4 23 0 + - - - - - 2.078E-03 0.000E+00 -1 1.0 - - - 141 5 25 1 + - - - - - 2.078E-03 0.000E+00 1 1.0 - - - 139 6 26 0 + - - - - - 5.937E-03 0.000E+00 1 1.0 - - - 136 7 27 1 + 4 H 3 O O * * * * 6.965E+01 2 0.00 * * * * + - - - - - 2.969E-05 0.000E+00 -1 4.0 - - - 161 1 17 1 + - - - - - 2.969E-05 0.000E+00 1 4.0 - - - 160 2 18 0 + - - - - - 8.906E-04 0.000E+00 -1 1.0 - - - 159 3 22 1 + - - - - - 8.906E-04 0.000E+00 1 1.0 - - - 158 4 24 0 +------------------------------------------------------------------------------- +Short range atomic symmetry function groups element O : +------------------------------------------------------------------------------- + ind ec ty e1 e2 eta rs la zeta rc ct ca ln mi sfi e +------------------------------------------------------------------------------- + 1 O 2 H * * 6.965E+01 2 0.00 * * * + - - - - 2.969E-05 0.000E+00 - - - 116 1 1 + - - - - 2.969E-04 0.000E+00 - - - 117 2 3 + - - - - 8.906E-04 0.000E+00 - - - 118 3 5 + - - - - 1.781E-03 0.000E+00 - - - 119 4 7 + - - - - 4.453E-03 5.223E+00 - - - 120 5 9 + - - - - 8.906E-03 5.223E+00 - - - 121 6 11 + - - - - 1.781E-02 5.223E+00 - - - 122 7 13 + - - - - 4.453E-02 5.223E+00 - - - 123 8 15 + 2 O 2 O * * 6.965E+01 2 0.00 * * * + - - - - 2.969E-05 0.000E+00 - - - 126 1 2 + - - - - 2.969E-04 0.000E+00 - - - 127 2 4 + - - - - 8.906E-04 0.000E+00 - - - 128 3 6 + - - - - 1.781E-03 0.000E+00 - - - 129 4 8 + - - - - 4.453E-03 2.322E+01 - - - 130 5 10 + - - - - 8.906E-03 2.322E+01 - - - 131 6 12 + - - - - 1.781E-02 2.322E+01 - - - 132 7 14 + - - - - 4.453E-02 2.322E+01 - - - 133 8 16 + 3 O 3 H H * * * * 6.965E+01 2 0.00 * * * * + - - - - - 2.969E-04 0.000E+00 -1 4.0 - - - 150 1 21 1 + - - - - - 2.969E-04 0.000E+00 1 4.0 - - - 148 2 22 0 + - - - - - 8.906E-04 0.000E+00 -1 1.0 - - - 145 3 23 1 + - - - - - 8.906E-04 0.000E+00 1 1.0 - - - 143 4 26 0 + - - - - - 2.078E-03 0.000E+00 -1 1.0 - - - 140 5 29 1 + - - - - - 2.078E-03 0.000E+00 1 1.0 - - - 138 6 30 0 + 4 O 3 H O * * * * 6.965E+01 2 0.00 * * * * + - - - - - 2.969E-05 0.000E+00 -1 4.0 - - - 156 1 17 1 + - - - - - 2.969E-05 0.000E+00 1 4.0 - - - 155 2 19 0 + - - - - - 8.906E-04 0.000E+00 -1 1.0 - - - 154 3 24 1 + - - - - - 8.906E-04 0.000E+00 1 1.0 - - - 153 4 27 0 + 5 O 3 O O * * * * 6.965E+01 2 0.00 * * * * + - - - - - 2.969E-05 0.000E+00 -1 4.0 - - - 166 1 18 1 + - - - - - 2.969E-05 0.000E+00 1 4.0 - - - 165 2 20 0 + - - - - - 8.906E-04 0.000E+00 -1 1.0 - - - 164 3 25 1 + - - - - - 8.906E-04 0.000E+00 1 1.0 - - - 163 4 28 0 +------------------------------------------------------------------------------- +******************************************************************************* + +*** SETUP: NEURAL NETWORKS **************************************************** + +Normalize neurons (all elements): 0 +------------------------------------------------------------------------------- +Atomic short range NN for element H : +Number of weights : 1325 +Number of biases : 51 +Number of connections: 1376 +Architecture 27 25 25 1 +------------------------------------------------------------------------------- + 1 G t t l + 2 G t t + 3 G t t + 4 G t t + 5 G t t + 6 G t t + 7 G t t + 8 G t t + 9 G t t + 10 G t t + 11 G t t + 12 G t t + 13 G t t + 14 G t t + 15 G t t + 16 G t t + 17 G t t + 18 G t t + 19 G t t + 20 G t t + 21 G t t + 22 G t t + 23 G t t + 24 G t t + 25 G t t + 26 G + 27 G +------------------------------------------------------------------------------- +Atomic short range NN for element O : +Number of weights : 1400 +Number of biases : 51 +Number of connections: 1451 +Architecture 30 25 25 1 +------------------------------------------------------------------------------- + 1 G t t l + 2 G t t + 3 G t t + 4 G t t + 5 G t t + 6 G t t + 7 G t t + 8 G t t + 9 G t t + 10 G t t + 11 G t t + 12 G t t + 13 G t t + 14 G t t + 15 G t t + 16 G t t + 17 G t t + 18 G t t + 19 G t t + 20 G t t + 21 G t t + 22 G t t + 23 G t t + 24 G t t + 25 G t t + 26 G + 27 G + 28 G + 29 G + 30 G +------------------------------------------------------------------------------- +******************************************************************************* + +*** SETUP: SYMMETRY FUNCTION SCALING ****************************************** + +Equal scaling type for all symmetry functions: +Scaling type::ST_SCALECENTER (3) +Gs = Smin + (Smax - Smin) * (G - Gmean) / (Gmax - Gmin) +Smin = 0.000000 +Smax = 1.000000 +Symmetry function scaling statistics from file: scaling.data +------------------------------------------------------------------------------- + +Abbreviations: +-------------- +ind ..... Symmetry function index. +min ..... Minimum symmetry function value. +max ..... Maximum symmetry function value. +mean .... Mean symmetry function value. +sigma ... Standard deviation of symmetry function values. +sf ...... Scaling factor for derivatives. +Smin .... Desired minimum scaled symmetry function value. +Smax .... Desired maximum scaled symmetry function value. +t ....... Scaling type. + +Scaling data for symmetry functions element H : +------------------------------------------------------------------------------- + ind min max mean sigma sf Smin Smax t +------------------------------------------------------------------------------- + 1 1.09E+00 9.62E+00 2.27E+00 6.79E-01 1.17E-01 0.00 1.00 3 + 2 7.33E-01 5.00E+00 1.33E+00 3.39E-01 2.34E-01 0.00 1.00 3 + 3 7.60E-01 7.14E+00 1.65E+00 5.08E-01 1.57E-01 0.00 1.00 3 + 4 5.48E-01 3.77E+00 1.02E+00 2.54E-01 3.11E-01 0.00 1.00 3 + 5 4.01E-01 4.15E+00 9.09E-01 2.98E-01 2.67E-01 0.00 1.00 3 + 6 3.62E-01 2.27E+00 6.49E-01 1.48E-01 5.25E-01 0.00 1.00 3 + 7 1.89E-01 2.23E+00 4.57E-01 1.60E-01 4.90E-01 0.00 1.00 3 + 8 2.67E-01 1.32E+00 4.24E-01 8.05E-02 9.49E-01 0.00 1.00 3 + 9 2.45E-01 9.48E-01 3.62E-01 5.30E-02 1.42E+00 0.00 1.00 3 + 10 2.22E-01 2.76E+00 5.39E-01 2.01E-01 3.94E-01 0.00 1.00 3 + 11 1.47E-01 5.56E-01 2.68E-01 2.62E-02 2.45E+00 0.00 1.00 3 + 12 9.91E-02 1.73E+00 2.96E-01 1.16E-01 6.14E-01 0.00 1.00 3 + 13 6.51E-02 3.45E-01 1.85E-01 1.97E-02 3.57E+00 0.00 1.00 3 + 14 3.17E-02 9.13E-01 1.50E-01 5.35E-02 1.13E+00 0.00 1.00 3 + 15 2.92E-03 2.65E-01 7.65E-02 1.88E-02 3.82E+00 0.00 1.00 3 + 16 3.21E-04 2.87E-01 4.58E-02 2.33E-02 3.49E+00 0.00 1.00 3 + 17 2.47E-04 1.38E-01 1.77E-02 9.75E-03 7.23E+00 0.00 1.00 3 + 18 5.10E-03 5.83E-01 2.39E-02 3.78E-02 1.73E+00 0.00 1.00 3 + 19 3.23E-04 2.16E-01 1.71E-02 1.40E-02 4.63E+00 0.00 1.00 3 + 20 4.96E-02 1.69E+00 1.45E-01 1.10E-01 6.11E-01 0.00 1.00 3 + 21 3.41E-03 3.16E-01 1.84E-02 2.01E-02 3.20E+00 0.00 1.00 3 + 22 1.31E-04 1.03E-01 6.37E-03 6.61E-03 9.76E+00 0.00 1.00 3 + 23 3.38E-02 9.16E-01 8.13E-02 5.79E-02 1.13E+00 0.00 1.00 3 + 24 4.17E-04 1.58E-01 4.66E-03 9.86E-03 6.35E+00 0.00 1.00 3 + 25 7.35E-04 5.92E-02 3.70E-03 3.31E-03 1.71E+01 0.00 1.00 3 + 26 8.98E-03 1.94E-01 2.41E-02 1.10E-02 5.40E+00 0.00 1.00 3 + 27 2.12E-04 8.78E-03 2.06E-03 5.88E-04 1.17E+02 0.00 1.00 3 +------------------------------------------------------------------------------- +Scaling data for symmetry functions element O : +------------------------------------------------------------------------------- + ind min max mean sigma sf Smin Smax t +------------------------------------------------------------------------------- + 1 1.51E+00 1.00E+01 2.65E+00 6.78E-01 1.18E-01 0.00 1.00 3 + 2 4.44E-01 4.62E+00 9.66E-01 3.37E-01 2.39E-01 0.00 1.00 3 + 3 1.19E+00 7.53E+00 2.03E+00 5.06E-01 1.58E-01 0.00 1.00 3 + 4 2.76E-01 3.39E+00 6.59E-01 2.50E-01 3.21E-01 0.00 1.00 3 + 5 8.06E-01 4.54E+00 1.30E+00 2.94E-01 2.68E-01 0.00 1.00 3 + 6 1.05E-01 1.89E+00 3.07E-01 1.42E-01 5.60E-01 0.00 1.00 3 + 7 5.69E-01 2.62E+00 8.48E-01 1.57E-01 4.89E-01 0.00 1.00 3 + 8 2.33E-02 9.36E-01 1.11E-01 6.98E-02 1.10E+00 0.00 1.00 3 + 9 5.14E-01 1.85E+00 7.25E-01 9.80E-02 7.46E-01 0.00 1.00 3 + 10 1.11E-01 2.91E+00 4.75E-01 2.34E-01 3.57E-01 0.00 1.00 3 + 11 3.53E-01 1.07E+00 5.35E-01 4.52E-02 1.39E+00 0.00 1.00 3 + 12 3.04E-02 2.53E+00 3.17E-01 2.10E-01 4.00E-01 0.00 1.00 3 + 13 1.60E-01 6.63E-01 3.70E-01 3.08E-02 1.99E+00 0.00 1.00 3 + 14 2.78E-03 2.30E+00 1.77E-01 1.86E-01 4.35E-01 0.00 1.00 3 + 15 9.56E-03 3.91E-01 1.53E-01 2.79E-02 2.62E+00 0.00 1.00 3 + 16 3.75E-06 2.04E+00 5.41E-02 1.43E-01 4.91E-01 0.00 1.00 3 + 17 2.47E-03 3.43E-01 1.67E-02 2.19E-02 2.93E+00 0.00 1.00 3 + 18 1.74E-05 5.63E-02 9.55E-04 3.36E-03 1.78E+01 0.00 1.00 3 + 19 5.48E-02 3.02E+00 2.04E-01 2.01E-01 3.37E-01 0.00 1.00 3 + 20 1.38E-03 4.99E-01 1.28E-02 3.18E-02 2.01E+00 0.00 1.00 3 + 21 6.69E-03 2.67E-01 3.09E-02 1.71E-02 3.84E+00 0.00 1.00 3 + 22 1.70E-02 1.42E+00 7.63E-02 9.29E-02 7.14E-01 0.00 1.00 3 + 23 1.98E-02 4.08E-01 4.88E-02 2.55E-02 2.58E+00 0.00 1.00 3 + 24 5.28E-04 2.33E-01 7.21E-03 1.45E-02 4.30E+00 0.00 1.00 3 + 25 1.11E-05 3.53E-02 4.25E-04 2.05E-03 2.83E+01 0.00 1.00 3 + 26 1.60E-02 8.22E-01 5.08E-02 5.28E-02 1.24E+00 0.00 1.00 3 + 27 3.99E-03 7.86E-01 3.69E-02 5.05E-02 1.28E+00 0.00 1.00 3 + 28 4.05E-05 9.84E-02 1.21E-03 5.79E-03 1.02E+01 0.00 1.00 3 + 29 6.04E-03 9.93E-02 1.62E-02 5.52E-03 1.07E+01 0.00 1.00 3 + 30 2.96E-03 1.55E-01 1.16E-02 8.94E-03 6.59E+00 0.00 1.00 3 +------------------------------------------------------------------------------- +******************************************************************************* + +*** SETUP: SYMMETRY FUNCTION STATISTICS *************************************** + +Equal symmetry function statistics for all elements. +Collect min/max/mean/sigma : 0 +Collect extrapolation warnings : 0 +Write extrapolation warnings immediately to stderr: 0 +Halt on any extrapolation warning : 0 +******************************************************************************* + +*** SETUP: RANDOM NUMBER GENERATOR ******************************************** + +Random number generator seed: 2 +Seed for rank 0: 2 +Seed for rank 1: 1872583848 +Seed for rank 2: 794921487 +Seed for rank 3: 111352301 +Seed for rank 4: 4000937544 +Seed for rank 5: 2360782358 +Seed for rank 6: 4070471979 +Seed for rank 7: 1869695442 +Seed for rank 8: 2081981515 +Seed for rank 9: 1805465960 +Seed for rank 10: 1376693511 +Seed for rank 11: 1418777250 +Seed for rank 12: 663257521 +Seed for rank 13: 878959199 +Seed for rank 14: 3001592395 +Seed for rank 15: 2659748565 +Seed for global RNG: 515183663 +******************************************************************************* + +*** STRUCTURE DISTRIBUTION **************************************************** + +Reading configurations from data file: input.data. +Total number of structures: 7241 +Number of structures per processor: 452 (7) or 453 (9) +Distributed 7241 structures, 123519504 bytes (117.80 MiB) transferred. +Number of local structures: 452 +******************************************************************************* + +*** DEFINE TRAINING/TEST SETS ************************************************* + +Desired test set ratio : 0.100000 +Total number of energies : 7241 +Number of training energies : 6533 +Number of test energies : 708 +Number of training forces : 1596654 +Number of test forces : 169290 +Actual test set fraction : 0.097777 +******************************************************************************* + +*** WRITE TRAINING/TEST SETS ************************************************** + +Writing training/test set to files: + - train.data + - test.data +******************************************************************************* + +*** WEIGHT INITIALIZATION ***************************************************** + +Initial weights selected randomly in interval [-1.000000, 1.000000). +Weights modified accoring to Glorot Bengio scheme. +Biases set to zero. +******************************************************************************* + +*** SETUP: TRAINING *********************************************************** + +Forces will be used for training. +Force update weight: 1.00E+01 +Weight update via Kalman filter selected: updaterType::UT_KALMANFILTER (1) +Multi-stream Kalman filter training, update on rank 0, partial X calculation selected: ParallelMode::PM_MSEKFR0PX (4) +Number of streams : 16 +Stream of this processor: 0 +Combined updater for all elements selected: UpdateStrategy::US_COMBINED (0) +Number of weight updaters : 1 +Total fit parameters : 2827 +Selection mode starting with epoch 0: +Update candidates chosen randomly above RMSE threshold: SelectionMode::SM_THRESHOLD (2) +Energy threshold: 1.00 * RMSE(Energy) +Force threshold: 1.00 * RMSE(Force) +Maximum number of update candidate trials: 3 +------------------------------------------------------------------------------- +Symmetry function memory is reused (HIGH MEMORY USAGE!). +Training will be stopped after 25 epochs. +Energy comparison will be written every 25 epochs. +Force comparison will be written every 25 epochs. +Weights will be written every 1 epochs. +Neuron statistics will be written every 5 epochs. +Up to epoch 10 neuron statistics will be written every epoch. +Training log with update information will be written to: train-log.out. +------------------------------------------------------------------------------- +Fraction of energies used per epoch: 1.0000 +Fraction of forces used per epoch : 0.0410 +Projected energy updates per epoch : 408 ( 9.1%) +Projected forces updates per epoch : 4091 ( 90.9%) +Total projected updates per epoch : 4500 +Multi-stream training uses 16 energies/forces per weight update. +qtau is divided by number of projected updates per epoch. +etatau is divided by number of projected updates per epoch. +------------------------------------------------------------------------------- +Combined weight updater: +------------------------------------------------------------------------------- +KalmanType::KT_STANDARD (0) +sizeState = 2827 +sizeObservation = 16 +epsilon = 1.0000E-02 +q0 = 1.0000E-02 +qtau = 5.1159E-04 +qmin = 1.0000E-06 +eta0 = 1.0000E-02 +etatau = 5.1159E-04 +etamax = 1.0000E+00 +KalmanParallel::KP_PRECALCX (2) +OpenMP threads used: 1 +------------------------------------------------------------------------------- +******************************************************************************* + +*** CALCULATE NEIGHBOR LISTS ************************************************** + +Calculating neighbor lists for all structures. +Cutoff radius for neighbor lists: 69.646139 +******************************************************************************* + +*** TRAINING LOOP ************************************************************* + +The training loop output covers different RMSEs, update and +timing information. The following quantities are organized +according to the matrix scheme below: +------------------------------------------------------------------- +ep ............ Epoch. +Etrain_phys ... RMSE of training energies per atom (p. u.). +Etest_phys .... RMSE of test energies per atom (p. u.). +Etrain_int .... RMSE of training energies per atom (i. u.). +Etest_int ..... RMSE of test energies per atom (i. u.). +Ftrain_phys ... RMSE of training forces (p. u.). +Ftest_phys .... RMSE of test forces (p. u.). +Ftrain_int .... RMSE of training forces (i. u.). +Ftest_int ..... RMSE of test forces (i. u.). +E_count ....... Number of energy updates. +F_count ....... Number of force updates. +count ......... Total number of updates. +t_train ....... Time for training (seconds). +t_rmse ........ Time for RMSE calculation (seconds). +t_epoch ....... Total time for this epoch (seconds). +t_tot ......... Total time for all epochs (seconds). +Abbreviations: + p. u. = physical units. + i. u. = internal units. +Note: RMSEs in internal units (columns 5 + 6) are only present + if data set normalization is used. +------------------------------------------------------------------- + 1 2 3 4 5 6 +energy ep Etrain_phys Etest_phys Etrain_int Etest_int +forces ep Ftrain_phys Ftest_phys Ftrain_int Ftest_int +update ep E_count F_count count +timing ep t_train t_rmse t_epoch t_tot +------------------------------------------------------------------- +ENERGY 0 3.72115E-03 3.81895E-03 9.02965E-01 9.26696E-01 +FORCES 0 2.34072E-02 2.29953E-02 9.78649E-01 9.61428E-01 +TIMING 0 0.00 30.72 30.75 30.75 +------ +ENERGY 1 5.27269E-05 5.44783E-05 1.27946E-02 1.32196E-02 +FORCES 1 9.78255E-04 9.47430E-04 4.09006E-02 3.96118E-02 +UPDATE 1 408 4076 4484 +TIMING 1 547.67 2.61 550.32 581.07 +------ +ENERGY 2 9.56678E-05 8.86669E-05 2.32145E-02 2.15157E-02 +FORCES 2 8.94076E-04 8.74898E-04 3.73811E-02 3.65793E-02 +UPDATE 2 408 4082 4490 +TIMING 2 525.97 2.71 528.71 1109.78 +------ +ENERGY 3 3.38638E-05 3.30619E-05 8.21730E-03 8.02272E-03 +FORCES 3 7.89628E-04 7.69554E-04 3.30142E-02 3.21749E-02 +UPDATE 3 408 3997 4405 +TIMING 3 517.62 2.69 520.35 1630.13 +------ +ENERGY 4 2.69193E-05 2.55573E-05 6.53218E-03 6.20168E-03 +FORCES 4 7.54758E-04 7.38703E-04 3.15563E-02 3.08850E-02 +UPDATE 4 408 4143 4551 +TIMING 4 530.61 2.66 533.30 2163.43 +------ +ENERGY 5 3.67487E-05 3.57290E-05 8.91736E-03 8.66991E-03 +FORCES 5 7.34764E-04 7.34122E-04 3.07203E-02 3.06935E-02 +UPDATE 5 408 3987 4395 +TIMING 5 508.88 2.63 511.54 2674.97 +------ +ENERGY 6 3.05092E-05 3.02791E-05 7.40328E-03 7.34745E-03 +FORCES 6 7.24954E-04 7.21860E-04 3.03102E-02 3.01808E-02 +UPDATE 6 408 4077 4485 +TIMING 6 520.66 2.68 523.37 3198.34 +------ +ENERGY 7 4.44131E-05 4.29940E-05 1.07772E-02 1.04328E-02 +FORCES 7 7.19542E-04 7.18822E-04 3.00839E-02 3.00538E-02 +UPDATE 7 408 4151 4559 +TIMING 7 529.47 2.71 532.21 3730.55 +------ +ENERGY 8 3.55360E-05 3.40692E-05 8.62307E-03 8.26716E-03 +FORCES 8 7.22773E-04 7.20229E-04 3.02190E-02 3.01126E-02 +UPDATE 8 408 4151 4559 +TIMING 8 527.71 2.63 530.38 4260.93 +------ +ENERGY 9 2.65646E-05 2.57801E-05 6.44610E-03 6.25574E-03 +FORCES 9 7.14881E-04 7.12744E-04 2.98890E-02 2.97997E-02 +UPDATE 9 408 4051 4459 +TIMING 9 515.96 2.67 518.66 4779.59 +------ +ENERGY 10 2.74199E-05 2.62896E-05 6.65364E-03 6.37936E-03 +FORCES 10 7.14391E-04 7.12126E-04 2.98685E-02 2.97738E-02 +UPDATE 10 408 4054 4462 +TIMING 10 519.13 2.76 521.92 5301.51 +------ +ENERGY 11 2.74124E-05 2.69574E-05 6.65184E-03 6.54141E-03 +FORCES 11 7.15474E-04 7.13003E-04 2.99138E-02 2.98105E-02 +UPDATE 11 408 3931 4339 +TIMING 11 501.49 2.65 504.17 5805.68 +------ +ENERGY 12 2.87293E-05 2.82820E-05 6.97137E-03 6.86285E-03 +FORCES 12 7.14605E-04 7.12197E-04 2.98775E-02 2.97768E-02 +UPDATE 12 408 4122 4530 +TIMING 12 526.86 2.66 529.54 6335.22 +------ +ENERGY 13 2.50400E-05 2.41467E-05 6.07614E-03 5.85937E-03 +FORCES 13 7.12309E-04 7.11631E-04 2.97815E-02 2.97531E-02 +UPDATE 13 408 4009 4417 +TIMING 13 511.79 2.72 514.54 6849.76 +------ +ENERGY 14 3.27553E-05 3.21490E-05 7.94833E-03 7.80119E-03 +FORCES 14 7.11961E-04 7.10919E-04 2.97669E-02 2.97234E-02 +UPDATE 14 408 4132 4540 +TIMING 14 526.43 2.68 529.14 7378.90 +------ +ENERGY 15 3.24771E-05 3.11575E-05 7.88081E-03 7.56061E-03 +FORCES 15 7.07100E-04 7.05472E-04 2.95637E-02 2.94956E-02 +UPDATE 15 408 4053 4461 +TIMING 15 515.38 2.65 518.06 7896.96 +------ +ENERGY 16 3.12976E-05 3.18343E-05 7.59461E-03 7.72483E-03 +FORCES 16 7.10094E-04 7.07533E-04 2.96889E-02 2.95818E-02 +UPDATE 16 408 4104 4512 +TIMING 16 523.43 2.71 526.17 8423.13 +------ +ENERGY 17 2.70985E-05 2.73839E-05 6.57565E-03 6.64491E-03 +FORCES 17 7.07123E-04 7.06332E-04 2.95647E-02 2.95316E-02 +UPDATE 17 408 4021 4429 +TIMING 17 513.31 2.67 516.01 8939.14 +------ +ENERGY 18 3.09332E-05 2.91548E-05 7.50617E-03 7.07463E-03 +FORCES 18 7.05834E-04 7.04317E-04 2.95108E-02 2.94473E-02 +UPDATE 18 408 4079 4487 +TIMING 18 521.91 2.66 524.60 9463.74 +------ +ENERGY 19 3.26598E-05 3.28139E-05 7.92515E-03 7.96254E-03 +FORCES 19 7.05070E-04 7.01846E-04 2.94788E-02 2.93440E-02 +UPDATE 19 408 4033 4441 +TIMING 19 514.32 2.69 517.05 9980.78 +------ +ENERGY 20 2.60466E-05 2.47333E-05 6.32039E-03 6.00173E-03 +FORCES 20 7.06028E-04 7.04603E-04 2.95189E-02 2.94593E-02 +UPDATE 20 408 4026 4434 +TIMING 20 568.05 2.67 570.75 10551.53 +------ +ENERGY 21 2.80412E-05 2.81732E-05 6.80440E-03 6.83644E-03 +FORCES 21 7.11965E-04 7.11953E-04 2.97671E-02 2.97666E-02 +UPDATE 21 408 4012 4420 +TIMING 21 518.97 2.80 521.80 11073.33 +------ +ENERGY 22 2.64661E-05 2.60412E-05 6.42221E-03 6.31908E-03 +FORCES 22 7.14539E-04 7.13341E-04 2.98747E-02 2.98246E-02 +UPDATE 22 408 4038 4446 +TIMING 22 520.31 2.72 523.07 11596.40 +------ +ENERGY 23 3.66545E-05 3.65880E-05 8.89450E-03 8.87835E-03 +FORCES 23 7.05732E-04 7.05303E-04 2.95065E-02 2.94886E-02 +UPDATE 23 408 4078 4486 +TIMING 23 526.46 3.31 529.80 12126.21 +------ +ENERGY 24 3.00251E-05 2.86382E-05 7.28581E-03 6.94926E-03 +FORCES 24 7.05073E-04 7.02898E-04 2.94790E-02 2.93880E-02 +UPDATE 24 408 3989 4397 +TIMING 24 515.17 2.68 517.87 12644.08 +------ +ENERGY 25 3.24461E-05 3.15622E-05 7.87329E-03 7.65879E-03 +FORCES 25 7.06710E-04 7.05342E-04 2.95474E-02 2.94902E-02 +UPDATE 25 408 4053 4461 +TIMING 25 523.39 3.60 527.02 13171.10 +******************************************************************************* diff --git a/examples/interface-LAMMPS/H2O_RPBE-D3_external/nnp-data/scaling.data b/examples/interface-LAMMPS/H2O_RPBE-D3_external/nnp-data/scaling.data new file mode 100644 index 000000000..2a9e0ad7a --- /dev/null +++ b/examples/interface-LAMMPS/H2O_RPBE-D3_external/nnp-data/scaling.data @@ -0,0 +1,72 @@ +################################################################################ +# Symmetry function scaling data. +################################################################################ +# Col Name Description +################################################################################ +# 1 e_index Element index. +# 2 sf_index Symmetry function index. +# 3 sf_min Symmetry function minimum. +# 4 sf_max Symmetry function maximum. +# 5 sf_mean Symmetry function mean. +# 6 sf_sigma Symmetry function sigma. +######################################################################################################################### +# 1 2 3 4 5 6 +# e_index sf_index sf_min sf_max sf_mean sf_sigma +######################################################################################################################### + 1 1 1.0882016636170764E+00 9.6166419119419064E+00 2.2691752247542194E+00 6.7883526611658462E-01 + 1 2 7.3274438904180561E-01 5.0028559321574191E+00 1.3272332317543580E+00 3.3936750181780473E-01 + 1 3 7.6010783783215696E-01 7.1427942966219815E+00 1.6470726712825305E+00 5.0771115927383836E-01 + 1 4 5.4842285884800812E-01 3.7661771168267726E+00 1.0163698211361718E+00 2.5362958053787776E-01 + 1 5 4.0080665126604625E-01 4.1469832401668629E+00 9.0925040981537897E-01 2.9758019277508319E-01 + 1 6 3.6209352253798227E-01 2.2678239402766054E+00 6.4931154122889623E-01 1.4835420345383032E-01 + 1 7 1.8919103878435897E-01 2.2292652677252804E+00 4.5693857051003817E-01 1.5976079618578123E-01 + 1 8 2.6704178695764313E-01 1.3208742362468955E+00 4.2395636902644862E-01 8.0492394978461931E-02 + 1 9 2.4513099752055156E-01 9.4751160662053002E-01 3.6244199023263673E-01 5.2993540556109331E-02 + 1 10 2.2248910067848982E-01 2.7596216013647377E+00 5.3891576898130766E-01 2.0137334230483950E-01 + 1 11 1.4743601726548086E-01 5.5599270746969276E-01 2.6773972195910817E-01 2.6188094566404998E-02 + 1 12 9.9110926426029380E-02 1.7265405335201480E+00 2.9553976311554875E-01 1.1619768775752932E-01 + 1 13 6.5093699123904267E-02 3.4521757733971170E-01 1.8521249136783141E-01 1.9741155185936318E-02 + 1 14 3.1653527247865069E-02 9.1293170125596168E-01 1.5025164684953513E-01 5.3480187368038674E-02 + 1 15 2.9202821602466694E-03 2.6453981776124141E-01 7.6525296616004684E-02 1.8780956137549487E-02 + 1 16 3.2145385719803329E-04 2.8696425565429240E-01 4.5792284631233672E-02 2.3263495133568998E-02 + 1 17 2.4693757528509622E-04 1.3848731138266304E-01 1.7693289653297604E-02 9.7460303038080908E-03 + 1 18 5.0992836797990751E-03 5.8319173651547385E-01 2.3851656540978389E-02 3.7790771891778152E-02 + 1 19 3.2282960174310170E-04 2.1613962298381925E-01 1.7072560754702336E-02 1.4026518665786077E-02 + 1 20 4.9647513277769700E-02 1.6851617426880194E+00 1.4541325969622534E-01 1.0954306125703028E-01 + 1 21 3.4073471604482227E-03 3.1637071808861689E-01 1.8422597685566724E-02 2.0125274191649719E-02 + 1 22 1.3121382132811807E-04 1.0258348935693713E-01 6.3684016949344113E-03 6.6071626858835051E-03 + 1 23 3.3813162813665906E-02 9.1618560879938926E-01 8.1266384503339575E-02 5.7918502576695730E-02 + 1 24 4.1708500446352870E-04 1.5785966980407021E-01 4.6646981268568697E-03 9.8630700614506465E-03 + 1 25 7.3528900917695290E-04 5.9225627251013026E-02 3.7042174075139758E-03 3.3118079036492621E-03 + 1 26 8.9828333062972592E-03 1.9426085555380754E-01 2.4093377110646338E-02 1.0980657457661532E-02 + 1 27 2.1228022180417653E-04 8.7777813240869640E-03 2.0550705761547970E-03 5.8802103858137246E-04 + 2 1 1.5142595331454245E+00 1.0005711988559998E+01 2.6544664635087183E+00 6.7806617585688911E-01 + 2 2 4.4366445360926199E-01 4.6195409357987076E+00 9.6587051599896101E-01 3.3688559575009042E-01 + 2 3 1.1907810568758714E+00 7.5323544094345003E+00 2.0327396422723472E+00 5.0607867531004169E-01 + 2 4 2.7576036468694687E-01 3.3862131032504492E+00 6.5929732667024776E-01 2.5004687333979903E-01 + 2 5 8.0580777590695674E-01 4.5356481255168557E+00 1.2986230824577940E+00 2.9449908325462404E-01 + 2 6 1.0517053799863604E-01 1.8909877539194515E+00 3.0673921331641835E-01 1.4198497108573313E-01 + 2 7 5.6949141690859706E-01 2.6154328621607852E+00 8.4791273805289546E-01 1.5714071578589769E-01 + 2 8 2.3251646720171416E-02 9.3641034200657891E-01 1.1140979781150941E-01 6.9796654369842781E-02 + 2 9 5.1354161698115419E-01 1.8545341781448565E+00 7.2488398046527269E-01 9.8011511620611044E-02 + 2 10 1.1057465545812291E-01 2.9121456897811342E+00 4.7474421797982730E-01 2.3441807910092233E-01 + 2 11 3.5269317308496489E-01 1.0714592032613128E+00 5.3547944391821678E-01 4.5179661104166338E-02 + 2 12 3.0424313539726355E-02 2.5277642768509305E+00 3.1652845366685045E-01 2.1026891409654727E-01 + 2 13 1.5980022688828247E-01 6.6348817066386512E-01 3.7042498273566293E-01 3.0753700953611234E-02 + 2 14 2.7781847150922931E-03 2.3030057819082539E+00 1.7737800292869690E-01 1.8600239464755819E-01 + 2 15 9.5641036809349829E-03 3.9085233064570807E-01 1.5305059323200970E-01 2.7862233984302390E-02 + 2 16 3.7500170432292374E-06 2.0367068825281995E+00 5.4144316535640342E-02 1.4305857218443538E-01 + 2 17 2.4726232100491033E-03 3.4335400617385042E-01 1.6684597803376652E-02 2.1902951351570905E-02 + 2 18 1.7405672406959600E-05 5.6319316766205302E-02 9.5478184601751693E-04 3.3588039002222358E-03 + 2 19 5.4785372164647961E-02 3.0182597583971442E+00 2.0392031625072374E-01 2.0088721011517138E-01 + 2 20 1.3795234987637416E-03 4.9878800454061323E-01 1.2788265359933434E-02 3.1829452602194934E-02 + 2 21 6.6852772684814245E-03 2.6739582842775905E-01 3.0851859894574358E-02 1.7089886758420030E-02 + 2 22 1.7021399438214336E-02 1.4167796508898451E+00 7.6274174813506748E-02 9.2852504206357669E-02 + 2 23 1.9759831791959857E-02 4.0756378297923890E-01 4.8843503112397949E-02 2.5474332458885439E-02 + 2 24 5.2768632746659245E-04 2.3324050667069166E-01 7.2057238727819412E-03 1.4495435261027742E-02 + 2 25 1.1144879740881719E-05 3.5285772934088612E-02 4.2545240948261025E-04 2.0471375111485984E-03 + 2 26 1.6013752685265073E-02 8.2245409953473059E-01 5.0845479076508403E-02 5.2802834522172923E-02 + 2 27 3.9898424495541764E-03 7.8557031440100300E-01 3.6926675414383096E-02 5.0474458307624794E-02 + 2 28 4.0523818189746699E-05 9.8448068666705968E-02 1.2119235889230262E-03 5.7945700128174639E-03 + 2 29 6.0374649986214514E-03 9.9251766407842473E-02 1.6156539248049700E-02 5.5245068674135743E-03 + 2 30 2.9595491075765732E-03 1.5478537567691833E-01 1.1641055270110553E-02 8.9415193910804703E-03 diff --git a/examples/interface-LAMMPS/H2O_RPBE-D3_external/nnp-data/weights.001.data b/examples/interface-LAMMPS/H2O_RPBE-D3_external/nnp-data/weights.001.data new file mode 100644 index 000000000..deb5012ac --- /dev/null +++ b/examples/interface-LAMMPS/H2O_RPBE-D3_external/nnp-data/weights.001.data @@ -0,0 +1,1392 @@ +################################################################################ +# Neural network connection values (weights and biases). +################################################################################ +# Col Name Description +################################################################################ +# 1 connection Neural network connection value. +# 2 t Connection type (a = weight, b = bias). +# 3 index Index enumerating weights. +# 4 l_s Starting point layer (end point layer for biases). +# 5 n_s Starting point neuron in starting layer (end point neuron for biases). +# 6 l_e End point layer. +# 7 n_e End point neuron in end layer. +################################################################################ +# 1 2 3 4 5 6 7 +# connection t index l_s n_s l_e n_e +############################################################ + 1.2539155865352127E+00 a 1 0 1 1 1 + 2.2490365890661286E+00 a 2 0 1 1 2 + 4.9361851928374572E+00 a 3 0 1 1 3 + -2.3971991574908125E+00 a 4 0 1 1 4 + -1.8596992303156465E+00 a 5 0 1 1 5 + 3.8287764168815897E+00 a 6 0 1 1 6 + 7.4523181738636106E+00 a 7 0 1 1 7 + 6.0971861116881998E+00 a 8 0 1 1 8 + -8.7239359226117639E+00 a 9 0 1 1 9 + -1.8255232070184267E+01 a 10 0 1 1 10 + -7.8065643887610179E+00 a 11 0 1 1 11 + 1.4247237398130265E+01 a 12 0 1 1 12 + -3.2217879518334338E+00 a 13 0 1 1 13 + -5.7395252086520712E+00 a 14 0 1 1 14 + 2.0353040522911576E+00 a 15 0 1 1 15 + 7.7520578160630560E+00 a 16 0 1 1 16 + 2.9357257867412252E+00 a 17 0 1 1 17 + -2.9719860930100790E+00 a 18 0 1 1 18 + 8.9245382590288980E+00 a 19 0 1 1 19 + 6.6848134049442169E+00 a 20 0 1 1 20 + -2.2992719903495891E+00 a 21 0 1 1 21 + -1.4401533482181721E+01 a 22 0 1 1 22 + -2.0574070545285186E+00 a 23 0 1 1 23 + -6.3544667277888678E+00 a 24 0 1 1 24 + 3.9668360525851707E+00 a 25 0 1 1 25 + 1.0930597297534963E+01 a 26 0 2 1 1 + 3.0058866618169424E+00 a 27 0 2 1 2 + -4.9950943102999927E+00 a 28 0 2 1 3 + -1.9930957240687266E+00 a 29 0 2 1 4 + 1.6790893133342006E+00 a 30 0 2 1 5 + -4.5254006136507128E+00 a 31 0 2 1 6 + -9.6165021729265252E+00 a 32 0 2 1 7 + -8.7465722730176285E+00 a 33 0 2 1 8 + 1.5506950040431201E+01 a 34 0 2 1 9 + 2.1903342918227118E+01 a 35 0 2 1 10 + -1.0685216745153280E+01 a 36 0 2 1 11 + -2.5859690636594280E+01 a 37 0 2 1 12 + -3.2423603491405122E+00 a 38 0 2 1 13 + 5.3753900550878555E+00 a 39 0 2 1 14 + -3.0291935617567991E+00 a 40 0 2 1 15 + -1.3534893178408465E+01 a 41 0 2 1 16 + -5.7625138055631471E+00 a 42 0 2 1 17 + 1.0216765318459601E+01 a 43 0 2 1 18 + -1.4416012930050949E+01 a 44 0 2 1 19 + -4.7226757471872144E-01 a 45 0 2 1 20 + 7.8981385188798026E+00 a 46 0 2 1 21 + 1.2202710023744410E+00 a 47 0 2 1 22 + 8.0560891210932120E+00 a 48 0 2 1 23 + 4.5972445013263297E-01 a 49 0 2 1 24 + 1.3374237019728858E+01 a 50 0 2 1 25 + -1.0644910441621166E+01 a 51 0 3 1 1 + -5.6098794516515920E+00 a 52 0 3 1 2 + -1.0236653403367724E+01 a 53 0 3 1 3 + 1.3552139405799508E+00 a 54 0 3 1 4 + 1.3201025058567883E+00 a 55 0 3 1 5 + 1.6531266759009673E+00 a 56 0 3 1 6 + -1.0303768926395865E+01 a 57 0 3 1 7 + 1.9927521303470008E-01 a 58 0 3 1 8 + 8.1216226663758366E+00 a 59 0 3 1 9 + 2.1349555016157687E+01 a 60 0 3 1 10 + 1.0105416692705148E+01 a 61 0 3 1 11 + -1.1444993918278378E+01 a 62 0 3 1 12 + 2.9861675555209538E-01 a 63 0 3 1 13 + 9.3552992513120543E+00 a 64 0 3 1 14 + -2.2844869025933630E+00 a 65 0 3 1 15 + -3.8047300595857316E+00 a 66 0 3 1 16 + -3.0512161452147448E+00 a 67 0 3 1 17 + 2.7887340590896472E+00 a 68 0 3 1 18 + -1.5988439945122812E+01 a 69 0 3 1 19 + -1.6917164763280326E+01 a 70 0 3 1 20 + 3.2170907488709326E+00 a 71 0 3 1 21 + 2.1641888770160929E+01 a 72 0 3 1 22 + 3.2604671723420497E+00 a 73 0 3 1 23 + 1.5230689068493776E+01 a 74 0 3 1 24 + -1.4713830039823366E+01 a 75 0 3 1 25 + -2.3544214523969775E+00 a 76 0 4 1 1 + -5.8299691629399382E+00 a 77 0 4 1 2 + 1.7168784391956539E+01 a 78 0 4 1 3 + 1.0050003860864617E+01 a 79 0 4 1 4 + 3.5168903759752812E+00 a 80 0 4 1 5 + -4.4828111046589010E+00 a 81 0 4 1 6 + 1.8299193380051442E+01 a 82 0 4 1 7 + 6.9717289110204188E+00 a 83 0 4 1 8 + -2.0364082994445859E+01 a 84 0 4 1 9 + -3.5062338388300589E+01 a 85 0 4 1 10 + 1.8010375764887119E+01 a 86 0 4 1 11 + 4.2133659287179640E+01 a 87 0 4 1 12 + 1.1988736553417061E+01 a 88 0 4 1 13 + 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1 23 2 2 + -2.3555430378419923E-01 a 1253 1 23 2 3 + -1.3434989779696097E-01 a 1254 1 23 2 4 + 3.7852663531566189E-01 a 1255 1 23 2 5 + 9.8266847359694973E-02 a 1256 1 23 2 6 + 3.2721968443206462E-01 a 1257 1 23 2 7 + -3.7061171550241617E-01 a 1258 1 23 2 8 + 2.2862436245090851E+00 a 1259 1 23 2 9 + 1.7674065728047832E+00 a 1260 1 23 2 10 + -5.2627257197444939E-02 a 1261 1 23 2 11 + 9.4094481148145870E-01 a 1262 1 23 2 12 + 1.0616552648143298E+00 a 1263 1 23 2 13 + -1.6065739188681796E-01 a 1264 1 23 2 14 + 1.6833160475834315E+00 a 1265 1 23 2 15 + -5.5679530352182072E-01 a 1266 1 23 2 16 + 4.2170082515325280E-01 a 1267 1 23 2 17 + 1.8142946234467967E+00 a 1268 1 23 2 18 + -6.0004075552166369E-01 a 1269 1 23 2 19 + 8.6767695096505049E-01 a 1270 1 23 2 20 + 1.7471709925670367E-01 a 1271 1 23 2 21 + 6.3494817986861019E-01 a 1272 1 23 2 22 + 7.9839233743975266E-02 a 1273 1 23 2 23 + -8.7497499907984810E-01 a 1274 1 23 2 24 + -2.1279336414401262E-01 a 1275 1 23 2 25 + 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1 24 2 24 + -1.6060924344568878E-02 a 1300 1 24 2 25 + -1.1558703878945702E+00 a 1301 1 25 2 1 + 5.5859771317693908E-02 a 1302 1 25 2 2 + -1.9275021348316721E+00 a 1303 1 25 2 3 + 4.2881321046205173E-01 a 1304 1 25 2 4 + 6.6308764508018558E-01 a 1305 1 25 2 5 + -2.5357661809360188E-01 a 1306 1 25 2 6 + 7.7965409617466697E-01 a 1307 1 25 2 7 + -1.9470416731652336E+00 a 1308 1 25 2 8 + 2.0923659915641873E-01 a 1309 1 25 2 9 + 8.9211452410465542E-01 a 1310 1 25 2 10 + -1.9807939822570442E-01 a 1311 1 25 2 11 + -5.0922943173038127E-01 a 1312 1 25 2 12 + 1.3378430979044107E+00 a 1313 1 25 2 13 + -6.8964614083753073E-01 a 1314 1 25 2 14 + 7.6939619343191556E-01 a 1315 1 25 2 15 + -1.5783243312480257E+00 a 1316 1 25 2 16 + 2.3586020281744577E+00 a 1317 1 25 2 17 + -5.1641666185758928E-01 a 1318 1 25 2 18 + 1.0291540870545792E+00 a 1319 1 25 2 19 + 1.5269830348487650E+00 a 1320 1 25 2 20 + -2.8987700591417855E+00 a 1321 1 25 2 21 + 9.0207337792476916E-01 a 1322 1 25 2 22 + 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9.9698755072742991E+00 b 1349 2 24 + 1.1801564149295556E+00 b 1350 2 25 + 1.2704098997067026E+01 a 1351 2 1 3 1 + 1.5947733940307620E+00 a 1352 2 2 3 1 + -1.6022927057878529E+00 a 1353 2 3 3 1 + -1.5507258540777733E+00 a 1354 2 4 3 1 + 1.8696884022727636E+00 a 1355 2 5 3 1 + -8.2051908880071633E-01 a 1356 2 6 3 1 + 9.4325719092522542E-01 a 1357 2 7 3 1 + 2.4098435369626174E+00 a 1358 2 8 3 1 + 1.4100759633042474E+00 a 1359 2 9 3 1 + -1.4613034838529613E+00 a 1360 2 10 3 1 + 1.0296574685193380E+00 a 1361 2 11 3 1 + 1.2413851904356363E+00 a 1362 2 12 3 1 + -6.3168181712211169E-01 a 1363 2 13 3 1 + 7.6424175125347729E+00 a 1364 2 14 3 1 + -1.3477038299214714E+00 a 1365 2 15 3 1 + -1.6064659765754943E+00 a 1366 2 16 3 1 + -8.9624380518145874E-01 a 1367 2 17 3 1 + -1.0509865792522375E+00 a 1368 2 18 3 1 + 8.1847872933853638E-01 a 1369 2 19 3 1 + 1.2845504810303034E+00 a 1370 2 20 3 1 + -5.1879822944368881E-01 a 1371 2 21 3 1 + -7.2018714033119180E-01 a 1372 2 22 3 1 + 5.9870832883780798E+00 a 1373 2 23 3 1 + -6.0589155387470683E-01 a 1374 2 24 3 1 + 5.0177609140285355E+00 a 1375 2 25 3 1 + 9.7386086372975722E+00 b 1376 3 1 diff --git a/examples/interface-LAMMPS/H2O_RPBE-D3_external/nnp-data/weights.008.data b/examples/interface-LAMMPS/H2O_RPBE-D3_external/nnp-data/weights.008.data new file mode 100644 index 000000000..fbdbaa141 --- /dev/null +++ b/examples/interface-LAMMPS/H2O_RPBE-D3_external/nnp-data/weights.008.data @@ -0,0 +1,1467 @@ +################################################################################ +# Neural network connection values (weights and biases). +################################################################################ +# Col Name Description +################################################################################ +# 1 connection Neural network connection value. +# 2 t Connection type (a = weight, b = bias). +# 3 index Index enumerating weights. +# 4 l_s Starting point layer (end point layer for biases). +# 5 n_s Starting point neuron in starting layer (end point neuron for biases). +# 6 l_e End point layer. +# 7 n_e End point neuron in end layer. +################################################################################ +# 1 2 3 4 5 6 7 +# connection t index l_s n_s l_e n_e +############################################################ + -4.2252995889643252E-01 a 1 0 1 1 1 + -6.0555645962054347E+00 a 2 0 1 1 2 + 1.4040722027928377E+01 a 3 0 1 1 3 + -2.7041370011942618E+00 a 4 0 1 1 4 + -3.8202743208058858E+00 a 5 0 1 1 5 + -3.3612643261393358E+00 a 6 0 1 1 6 + -2.0418101025905258E+00 a 7 0 1 1 7 + 7.5707237340996727E+00 a 8 0 1 1 8 + -5.8098755815926548E+00 a 9 0 1 1 9 + -6.0966886893925210E-01 a 10 0 1 1 10 + 5.8061564015115206E+00 a 11 0 1 1 11 + -1.5509339733099867E+00 a 12 0 1 1 12 + 1.9747395485200818E+00 a 13 0 1 1 13 + 4.5260782279680539E-01 a 14 0 1 1 14 + 9.9210415760283279E+00 a 15 0 1 1 15 + -6.5078831481547121E+00 a 16 0 1 1 16 + -3.4768832871318085E+00 a 17 0 1 1 17 + 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-2.6481374255863193E+00 a 1449 2 24 3 1 + 5.2166795947347921E-01 a 1450 2 25 3 1 + 4.8693043186011655E+00 b 1451 3 1 diff --git a/src/interface/LAMMPS/src/USER-NNP/pair_nnp_external.cpp b/src/interface/LAMMPS/src/USER-NNP/pair_nnp_external.cpp new file mode 100644 index 000000000..66356b529 --- /dev/null +++ b/src/interface/LAMMPS/src/USER-NNP/pair_nnp_external.cpp @@ -0,0 +1,327 @@ +// Copyright 2018 Andreas Singraber (University of Vienna) +// +// This Source Code Form is subject to the terms of the Mozilla Public +// License, v. 2.0. If a copy of the MPL was not distributed with this +// file, You can obtain one at http://mozilla.org/MPL/2.0/. + +#include +#include +#include +#include +#include +#include "pair_nnp_external.h" +#include "atom.h" +#include "comm.h" +#include "domain.h" +#include "force.h" +#include "memory.h" +#include "error.h" +#include "update.h" +#include "Atom.h" // nnp::Atom +#include "utility.h" // nnp:: + +using namespace LAMMPS_NS; +using namespace std; + +/* ---------------------------------------------------------------------- */ + +PairNNPExternal::PairNNPExternal(LAMMPS *lmp) : Pair(lmp) +{ +} + +/* ---------------------------------------------------------------------- + check if allocated, since class can be destructed when incomplete +------------------------------------------------------------------------- */ + +PairNNPExternal::~PairNNPExternal() +{ +} + +/* ---------------------------------------------------------------------- */ + +void PairNNPExternal::compute(int eflag, int vflag) +{ + if(eflag || vflag) ev_setup(eflag,vflag); + else evflag = vflag_fdotr = eflag_global = eflag_atom = 0; + + // Clear structure completely. + structure.reset(); + + // Set simulation box. + if (domain->nonperiodic < 2) structure.isPeriodic = true; + else structure.isPeriodic = false; + if (structure.isPeriodic) structure.isTriclinic = (bool)domain->triclinic; + structure.box[0][0] = domain->h[0] * cflength; + structure.box[0][1] = 0.0; + structure.box[0][2] = 0.0; + structure.box[1][0] = domain->h[5] * cflength; + structure.box[1][1] = domain->h[1] * cflength; + structure.box[1][2] = 0.0; + structure.box[2][0] = domain->h[4] * cflength; + structure.box[2][1] = domain->h[3] * cflength; + structure.box[2][2] = domain->h[2] * cflength; + + // Fill structure with atoms. + for (int i = 0; i < atom->nlocal; ++i) + { + structure.atoms.push_back(nnp::Atom()); + nnp::Atom& a = structure.atoms.back(); + a.r[0] = atom->x[i][0] * cflength; + a.r[1] = atom->x[i][1] * cflength; + a.r[2] = atom->x[i][2] * cflength; + a.element = atom->type[i] - 1; + structure.numAtoms++; + } + + // Write "input.data" file to disk. + structure.writeToFile(string(directory) + "input.data"); + + // Run external command and throw away stdout output. + string com = "cd " + string(directory) + "; " + string(command) + " > /dev/null"; + system(com.c_str()); + + // Read back in total potential energy. + ifstream f; + f.open(string(directory) + "energy.out"); + if (!f.is_open()) error->all(FLERR,"Could not open energy output file"); + string line; + double energy = 0.0; + while (getline(f, line)) + { + if ((line.size() > 0) && (line.at(0) != '#')) + { + sscanf(line.c_str(), "%lf", &energy); + } + } + f.close(); + energy /= cfenergy; + + // Add energy contribution to total energy. + if (eflag_global) + ev_tally(0,0,atom->nlocal,1,energy,0.0,0.0,0.0,0.0,0.0); + + // Read back in forces. + f.open(string(directory) + "nnforces.out"); + if (!f.is_open()) error->all(FLERR,"Could not open force output file"); + int c = 0; + double const cfforce = cfenergy / cflength; + while (getline(f, line)) + { + if ((line.size() > 0) && (line.at(0) != '#')) + { + if (c > atom->nlocal - 1) error->all(FLERR,"Too many atoms in force file."); + double fx; + double fy; + double fz; + sscanf(line.c_str(), "%lf %lf %lf", &fx, &fy, &fz); + atom->f[c][0] = fx / cfforce; + atom->f[c][1] = fy / cfforce; + atom->f[c][2] = fz / cfforce; + c++; + } + } + + f.close(); + + // If virial needed calculate via F dot r. + if (vflag_fdotr) virial_fdotr_compute(); +} + +/* ---------------------------------------------------------------------- + global settings +------------------------------------------------------------------------- */ + +void PairNNPExternal::settings(int narg, char **arg) +{ + int iarg = 0; + + // elements list is mandatory + if (narg < 1) error->all(FLERR,"Illegal pair_style command"); + + // element list, mandatory + int len = strlen(arg[iarg]) + 1; + elements = new char[len]; + sprintf(elements, "%s", arg[iarg]); + iarg++; + em.registerElements(elements); + vector fp; + if (screen) fp.push_back(screen); + if (logfile) fp.push_back(logfile); + structure.setElementMap(em); + + // default settings + len = strlen("nnp/") + 1; + directory = new char[len]; + strcpy(directory,"nnp/"); + len = strlen("nnp-predict 0") + 1; + command = new char[len]; + strcpy(command,"nnp-predict 0"); + cflength = 1.0; + cfenergy = 1.0; + + while(iarg < narg) { + // set NNP directory + if (strcmp(arg[iarg],"dir") == 0) { + if (iarg+2 > narg) + error->all(FLERR,"Illegal pair_style command"); + delete[] directory; + len = strlen(arg[iarg+1]) + 2; + directory = new char[len]; + sprintf(directory, "%s/", arg[iarg+1]); + iarg += 2; + // set external prediction command + } else if (strcmp(arg[iarg],"command") == 0) { + if (iarg+2 > narg) + error->all(FLERR,"Illegal pair_style command"); + delete[] command; + len = strlen(arg[iarg+1]) + 1; + directory = new char[len]; + sprintf(command, "%s", arg[iarg+1]); + iarg += 2; + // length unit conversion factor + } else if (strcmp(arg[iarg],"cflength") == 0) { + if (iarg+2 > narg) + error->all(FLERR,"Illegal pair_style command"); + cflength = force->numeric(FLERR,arg[iarg+1]); + iarg += 2; + // energy unit conversion factor + } else if (strcmp(arg[iarg],"cfenergy") == 0) { + if (iarg+2 > narg) + error->all(FLERR,"Illegal pair_style command"); + cfenergy = force->numeric(FLERR,arg[iarg+1]); + iarg += 2; + } else error->all(FLERR,"Illegal pair_style command"); + } + + for (auto f : fp) + { + fprintf(f, "*****************************************" + "**************************************\n"); + fprintf(f, "pair_style nnp/external settings:\n"); + fprintf(f, "---------------------------------\n"); + fprintf(f, "elements = %s\n", elements); + fprintf(f, "dir = %s\n", directory); + fprintf(f, "command = %s\n", command); + fprintf(f, "cflength = %16.8E\n", cflength); + fprintf(f, "cfenergy = %16.8E\n", cfenergy); + fprintf(f, "*****************************************" + "**************************************\n"); + fprintf(f, "CAUTION: Explicit element mapping is not available for nnp/external,\n"); + fprintf(f, " please carefully check whether this map between LAMMPS\n"); + fprintf(f, " atom types and element strings is correct:\n"); + fprintf(f, "---------------------------\n"); + fprintf(f, "LAMMPS type | NNP element\n"); + fprintf(f, "---------------------------\n"); + int lammpsNtypes = em.size(); + for (int i = 0; i < lammpsNtypes; ++i) + { + fprintf(f, "%11d <-> %2s (%3zu)\n", + i, em[i].c_str(), em.atomicNumber(i)); + } + fprintf(f, "*****************************************" + "**************************************\n"); + } +} + +/* ---------------------------------------------------------------------- + set coeffs for one or more type pairs +------------------------------------------------------------------------- */ + +void PairNNPExternal::coeff(int narg, char **arg) +{ + if (!allocated) allocate(); + + if (narg != 3) error->all(FLERR,"Incorrect args for pair coefficients"); + + int ilo,ihi,jlo,jhi; + force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi); + force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi); + + maxCutoffRadius = force->numeric(FLERR,arg[2]); + + // TODO: Check how this flag is set. + int count = 0; + for(int i=ilo; i<=ihi; i++) { + for(int j=MAX(jlo,i); j<=jhi; j++) { + setflag[i][j] = 1; + count++; + } + } + + if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients"); +} + +/* ---------------------------------------------------------------------- + init specific to this pair style +------------------------------------------------------------------------- */ + +void PairNNPExternal::init_style() +{ + if (comm->nprocs > 1) + { + error->all(FLERR,"MPI is not supported for this pair_style"); + } +} + +/* ---------------------------------------------------------------------- + init for one type pair i,j and corresponding j,i +------------------------------------------------------------------------- */ + +double PairNNPExternal::init_one(int i, int j) +{ + // TODO: Check how this actually works for different cutoffs. + return maxCutoffRadius; +} + +/* ---------------------------------------------------------------------- + proc 0 writes to restart file +------------------------------------------------------------------------- */ + +void PairNNPExternal::write_restart(FILE *fp) +{ + return; +} + +/* ---------------------------------------------------------------------- + proc 0 reads from restart file, bcasts +------------------------------------------------------------------------- */ + +void PairNNPExternal::read_restart(FILE *fp) +{ + return; +} + +/* ---------------------------------------------------------------------- + proc 0 writes to restart file +------------------------------------------------------------------------- */ + +void PairNNPExternal::write_restart_settings(FILE *fp) +{ + return; +} + +/* ---------------------------------------------------------------------- + proc 0 reads from restart file, bcasts +------------------------------------------------------------------------- */ + +void PairNNPExternal::read_restart_settings(FILE *fp) +{ + return; +} + +/* ---------------------------------------------------------------------- + allocate all arrays +------------------------------------------------------------------------- */ + +void PairNNPExternal::allocate() +{ + allocated = 1; + int n = atom->ntypes; + + memory->create(setflag,n+1,n+1,"pair:setflag"); + for (int i = 1; i <= n; i++) + for (int j = i; j <= n; j++) + setflag[i][j] = 0; + + memory->create(cutsq,n+1,n+1,"pair:cutsq"); +} diff --git a/src/interface/LAMMPS/src/USER-NNP/pair_nnp_external.h b/src/interface/LAMMPS/src/USER-NNP/pair_nnp_external.h new file mode 100644 index 000000000..2618b4426 --- /dev/null +++ b/src/interface/LAMMPS/src/USER-NNP/pair_nnp_external.h @@ -0,0 +1,55 @@ +// Copyright 2018 Andreas Singraber (University of Vienna) +// +// This Source Code Form is subject to the terms of the Mozilla Public +// License, v. 2.0. If a copy of the MPL was not distributed with this +// file, You can obtain one at http://mozilla.org/MPL/2.0/. + +#ifdef PAIR_CLASS + +PairStyle(nnp/external,PairNNPExternal) + +#else + +#ifndef LMP_PAIR_NNP_EXTERNAL_H +#define LMP_PAIR_NNP_EXTERNAL_H + +#include "pair.h" +#include "ElementMap.h" +#include "Structure.h" + +namespace LAMMPS_NS { + +class PairNNPExternal : public Pair { + + public: + + PairNNPExternal(class LAMMPS *); + virtual ~PairNNPExternal(); + virtual void compute(int, int); + virtual void settings(int, char **); + virtual void coeff(int, char **); + virtual void init_style(); + virtual double init_one(int, int); + virtual void write_restart(FILE *); + virtual void read_restart(FILE *); + virtual void write_restart_settings(FILE *); + virtual void read_restart_settings(FILE *); + + protected: + + virtual void allocate(); + + double cflength; + double cfenergy; + double maxCutoffRadius; + char* directory; + char* elements; + char* command; + nnp::ElementMap em; + nnp::Structure structure; +}; + +} + +#endif +#endif From 3f2911306a7884b2777bb3c151731d6e5a15f3f2 Mon Sep 17 00:00:00 2001 From: Andreas Singraber Date: Thu, 14 Jan 2021 18:09:32 +0100 Subject: [PATCH 12/27] Pair_style nnp/external now also works with RuNNer --- .../H2O_RPBE-D3_128mol_external/md.lmp | 3 +- src/application/nnp-predict.cpp | 121 ++++++++++-------- .../LAMMPS/src/USER-NNP/pair_nnp_external.cpp | 15 ++- 3 files changed, 81 insertions(+), 58 deletions(-) diff --git a/examples/interface-LAMMPS/H2O_RPBE-D3_128mol_external/md.lmp b/examples/interface-LAMMPS/H2O_RPBE-D3_128mol_external/md.lmp index 673915968..4db5f9e40 100644 --- a/examples/interface-LAMMPS/H2O_RPBE-D3_128mol_external/md.lmp +++ b/examples/interface-LAMMPS/H2O_RPBE-D3_128mol_external/md.lmp @@ -33,7 +33,8 @@ thermo 1 ############################################################################### # NN ############################################################################### -pair_style nnp/external "H O" dir ${nnpDir} cflength 1.8897261328 cfenergy 0.0367493254 +#pair_style nnp/external "H O" dir ${nnpDir} command "nnp-predict 0" cflength 1.8897261328 cfenergy 0.0367493254 +pair_style nnp/external "H O" dir ${nnpDir} command "RuNNer.serial.x" cflength 1.8897261328 cfenergy 0.0367493254 pair_coeff * * ${nnpCutoff} ############################################################################### diff --git a/src/application/nnp-predict.cpp b/src/application/nnp-predict.cpp index 5e8abf542..3e82362ca 100644 --- a/src/application/nnp-predict.cpp +++ b/src/application/nnp-predict.cpp @@ -93,27 +93,36 @@ int main(int argc, char* argv[]) vector colInfo; vector colSize; title.push_back("Energy comparison."); - colSize.push_back(16); - colName.push_back("Ennp"); - colInfo.push_back("Potential energy predicted by NNP."); - colSize.push_back(16); + colSize.push_back(10); + colName.push_back("conf"); + colInfo.push_back("Configuration index (starting with 1)."); + colSize.push_back(10); + colName.push_back("natoms"); + colInfo.push_back("Number of atoms in configuration."); + colSize.push_back(24); colName.push_back("Eref"); colInfo.push_back("Reference potential energy."); - colSize.push_back(16); + colSize.push_back(24); + colName.push_back("Ennp"); + colInfo.push_back("Potential energy predicted by NNP."); + colSize.push_back(24); colName.push_back("Ediff"); - colInfo.push_back("Difference between reference and NNP prediction."); - colSize.push_back(16); + colInfo.push_back("Difference in energy per atom between reference and " + "NNP prediction."); + colSize.push_back(24); colName.push_back("E_offset"); colInfo.push_back("Sum of atomic offset energies " "(included in column Ennp)."); appendLinesToFile(file, createFileHeader(title, colSize, colName, colInfo)); - file << strpr("%16.8E %16.8E %16.8E %16.8E\n", - prediction.structure.energy, - prediction.structure.energyRef, - prediction.structure.energyRef - prediction.structure.energy, - prediction.getEnergyOffset(prediction.structure)); + file << strpr("%10zu %10zu %24.16E %24.16E %24.16E %24.16E\n", + s.index + 1, + s.numAtoms, + s.energyRef, + s.energy, + (s.energyRef - s.energy) / s.numAtoms, + prediction.getEnergyOffset(s)); file.close(); prediction.log << " - nnatoms.out\n"; @@ -126,15 +135,24 @@ int main(int argc, char* argv[]) colSize.clear(); title.push_back("Energy contributions calculated from NNP."); colSize.push_back(10); + colName.push_back("conf"); + colInfo.push_back("Configuration index (starting with 1)."); + colSize.push_back(10); colName.push_back("index"); - colInfo.push_back("Atom index."); - colSize.push_back(2); - colName.push_back("e"); - colInfo.push_back("Element of atom."); - colSize.push_back(16); - colName.push_back("charge"); - colInfo.push_back("Atomic charge (not used)."); - colSize.push_back(16); + colInfo.push_back("Atom index (starting with 1)."); + colSize.push_back(3); + colName.push_back("Z"); + colInfo.push_back("Nuclear charge of atom."); + colSize.push_back(24); + colName.push_back("Qref"); + colInfo.push_back("Reference atomic charge."); + colSize.push_back(24); + colName.push_back("Qnnp"); + colInfo.push_back("NNP atomic charge."); + colSize.push_back(24); + colName.push_back("Eref_atom"); + colInfo.push_back("Reference atomic energy contribution."); + colSize.push_back(24); colName.push_back("Ennp_atom"); colInfo.push_back("Atomic energy contribution (physical units, no mean " "or offset energy added)."); @@ -144,10 +162,13 @@ int main(int argc, char* argv[]) for (vector::const_iterator it = s.atoms.begin(); it != s.atoms.end(); ++it) { - file << strpr("%10d %2s %16.8E %16.8E\n", - it->index, - prediction.elementMap[it->element].c_str(), + file << strpr("%10zu %10zu %3zu %24.16E %24.16E %24.16E %24.16E\n", + s.index + 1, + it->index + 1, + prediction.elementMap.atomicNumber(it->element), + it->chargeRef, it->charge, + 0.0, it->energy); } file.close(); @@ -161,50 +182,46 @@ int main(int argc, char* argv[]) colInfo.clear(); colSize.clear(); title.push_back("Atomic force comparison (ordered by atom index)."); - colSize.push_back(16); - colName.push_back("fx"); - colInfo.push_back("Force in x direction."); - colSize.push_back(16); - colName.push_back("fy"); - colInfo.push_back("Force in y direction."); - colSize.push_back(16); - colName.push_back("fz"); - colInfo.push_back("Force in z direction."); - colSize.push_back(16); + colSize.push_back(10); + colName.push_back("conf"); + colInfo.push_back("Configuration index (starting with 1)."); + colSize.push_back(10); + colName.push_back("index"); + colInfo.push_back("Atom index (starting with 1)."); + colSize.push_back(24); colName.push_back("fxRef"); colInfo.push_back("Reference force in x direction."); - colSize.push_back(16); + colSize.push_back(24); colName.push_back("fyRef"); colInfo.push_back("Reference force in y direction."); - colSize.push_back(16); + colSize.push_back(24); colName.push_back("fzRef"); colInfo.push_back("Reference force in z direction."); - colSize.push_back(16); - colName.push_back("fxDiff"); - colInfo.push_back("Difference between reference and NNP force in x dir."); - colSize.push_back(16); - colName.push_back("fyDiff"); - colInfo.push_back("Difference between reference and NNP force in y dir."); - colSize.push_back(16); - colName.push_back("fzDiff"); - colInfo.push_back("Difference between reference and NNP force in z dir."); + colSize.push_back(24); + colName.push_back("fx"); + colInfo.push_back("Force in x direction."); + colSize.push_back(24); + colName.push_back("fy"); + colInfo.push_back("Force in y direction."); + colSize.push_back(24); + colName.push_back("fz"); + colInfo.push_back("Force in z direction."); appendLinesToFile(file, createFileHeader(title, colSize, colName, colInfo)); for (vector::const_iterator it = s.atoms.begin(); it != s.atoms.end(); ++it) { - file << strpr("%16.8E %16.8E %16.8E %16.8E %16.8E " - "%16.8E %16.8E %16.8E %16.8E\n", - it->f[0], - it->f[1], - it->f[2], + file << strpr("%10zu %10zu %24.16E %24.16E %24.16E %24.16E %24.16E " + "%24.16E\n", + s.index + 1, + it->index + 1, it->fRef[0], it->fRef[1], it->fRef[2], - it->fRef[0] - it->f[0], - it->fRef[1] - it->f[1], - it->fRef[2] - it->f[2]); + it->f[0], + it->f[1], + it->f[2]); } file.close(); diff --git a/src/interface/LAMMPS/src/USER-NNP/pair_nnp_external.cpp b/src/interface/LAMMPS/src/USER-NNP/pair_nnp_external.cpp index 66356b529..edd7ae19d 100644 --- a/src/interface/LAMMPS/src/USER-NNP/pair_nnp_external.cpp +++ b/src/interface/LAMMPS/src/USER-NNP/pair_nnp_external.cpp @@ -86,11 +86,13 @@ void PairNNPExternal::compute(int eflag, int vflag) if (!f.is_open()) error->all(FLERR,"Could not open energy output file"); string line; double energy = 0.0; + getline(f, line); // Ignore first line, RuNNer and n2p2 have header here. while (getline(f, line)) { - if ((line.size() > 0) && (line.at(0) != '#')) + if ((line.size() > 0) && (line.at(0) != '#')) // Ignore n2p2 header. { - sscanf(line.c_str(), "%lf", &energy); + // 4th columns contains NNP energy. + sscanf(line.c_str(), "%*s %*s %*s %lf", &energy); } } f.close(); @@ -105,15 +107,16 @@ void PairNNPExternal::compute(int eflag, int vflag) if (!f.is_open()) error->all(FLERR,"Could not open force output file"); int c = 0; double const cfforce = cfenergy / cflength; + getline(f, line); // Ignore first line, RuNNer and n2p2 have header here. while (getline(f, line)) { - if ((line.size() > 0) && (line.at(0) != '#')) + if ((line.size() > 0) && (line.at(0) != '#')) // Ignore n2p2 header. { if (c > atom->nlocal - 1) error->all(FLERR,"Too many atoms in force file."); double fx; double fy; double fz; - sscanf(line.c_str(), "%lf %lf %lf", &fx, &fy, &fz); + sscanf(line.c_str(), "%*s %*s %*s %*s %*s %lf %lf %lf", &fx, &fy, &fz); atom->f[c][0] = fx / cfforce; atom->f[c][1] = fy / cfforce; atom->f[c][2] = fz / cfforce; @@ -124,6 +127,8 @@ void PairNNPExternal::compute(int eflag, int vflag) f.close(); // If virial needed calculate via F dot r. + // TODO: Pressure calculation is probably wrong anyway, tell user only to use + // in NVE, NVT ensemble. if (vflag_fdotr) virial_fdotr_compute(); } @@ -175,7 +180,7 @@ void PairNNPExternal::settings(int narg, char **arg) error->all(FLERR,"Illegal pair_style command"); delete[] command; len = strlen(arg[iarg+1]) + 1; - directory = new char[len]; + command = new char[len]; sprintf(command, "%s", arg[iarg+1]); iarg += 2; // length unit conversion factor From a2242b68ba7c42a13064be11ae6ed111c55daf90 Mon Sep 17 00:00:00 2001 From: Andreas Singraber Date: Fri, 15 Jan 2021 17:47:20 +0100 Subject: [PATCH 13/27] Fixed Training class, ready for 4G-HDNNP code! --- src/libnnp/Element.cpp | 11 -- src/libnnp/Mode.cpp | 29 ++-- src/libnnp/Mode.h | 18 +-- src/libnnp/Prediction.cpp | 2 +- src/libnnptrain/Training.cpp | 288 ++++++++++++++++------------------- src/libnnptrain/Training.h | 4 +- src/pynnp/Mode.pyx | 7 +- src/pynnp/pynnp_dec.pxd | 4 +- 8 files changed, 163 insertions(+), 200 deletions(-) diff --git a/src/libnnp/Element.cpp b/src/libnnp/Element.cpp index aa5ab93c5..783266dd4 100644 --- a/src/libnnp/Element.cpp +++ b/src/libnnp/Element.cpp @@ -428,17 +428,6 @@ void Element::calculateSymmetryFunctions(Atom& atom, it = symmetryFunctions.begin(); it != symmetryFunctions.end(); ++it) { - //cerr << (*it)->getIndex() << " " - // << elementMap[(*it)->getEc()] << " " - // << (*it)->getUnique() << "\n"; - //auto cid = (*it)->getCacheIdentifiers(); - //for (auto icid : cid) cerr << icid << "\n"; - //auto ci = (*it)->getCacheIndices(); - //for (auto eci : ci) - //{ - // for (auto ici : eci) cerr << ici << " "; - // cerr << "\n"; - //} (*it)->calculate(atom, derivatives); } diff --git a/src/libnnp/Mode.cpp b/src/libnnp/Mode.cpp index bbe188e3a..70e1138be 100644 --- a/src/libnnp/Mode.cpp +++ b/src/libnnp/Mode.cpp @@ -24,9 +24,7 @@ #include // std::min, std::max, std::remove_if #include // atoi, atof #include // std::ifstream -#ifndef NNP_NO_SF_CACHE #include // std::multimap -#endif #include // std::numeric_limits #include // std::runtime_error #include // std::piecewise_construct, std::forward_as_tuple @@ -86,7 +84,11 @@ void Mode::loadSettingsFile(string const& fileName) if (settings.keywordExists("nnp_type")) { - nnpType = (NNPType)atoi(settings["nnp_type"].c_str()); + string nnpTypeString = settings["nnp_type"]; + if (nnpTypeString == "2G-HDNNP") nnpType = NNPType::HDNNP_2G; + else if (nnpTypeString == "4G-HDNNP") nnpType = NNPType::HDNNP_4G; + else if (nnpTypeString == "Q-HDNNP") nnpType = NNPType::HDNNP_Q; + else nnpType = (NNPType)atoi(settings["nnp_type"].c_str()); } if (nnpType == NNPType::HDNNP_2G) @@ -98,7 +100,7 @@ void Mode::loadSettingsFile(string const& fileName) log << "This settings file defines a NNP with electrostatics and\n" "non-local charge transfer (4G-HDNNP).\n"; } - else if (nnpType == NNPType::HDNNP_4G_NO_ELEC) + else if (nnpType == NNPType::HDNNP_Q) { log << "This settings file defines a short-range NNP similar to\n" "4G-HDNNP with additional charge NN but with neither\n" @@ -901,7 +903,7 @@ void Mode::setupNeuralNetwork() nns.at(id).keywordSuffix = "_electrostatic"; nns.at(id).keywordSuffix2 = "_charge"; } - else if(nnpType == NNPType::HDNNP_4G_NO_ELEC) + else if(nnpType == NNPType::HDNNP_Q) { id = "elec"; nnk.push_back(id); @@ -1002,7 +1004,7 @@ void Mode::setupNeuralNetwork() t.numNeuronsPerLayer.at(0) = nsf; } else if (nnpType == NNPType::HDNNP_4G || - nnpType == NNPType::HDNNP_4G_NO_ELEC) + nnpType == NNPType::HDNNP_Q) { // NN with id "elec" requires only SFs. if (k == "elec") t.numNeuronsPerLayer.at(0) = nsf; @@ -1217,7 +1219,7 @@ void Mode::calculateSymmetryFunctions(Structure& structure, // Inform atom if extra charge neuron is present in short-range NN. if (nnpType == NNPType::HDNNP_4G || - nnpType == NNPType::HDNNP_4G_NO_ELEC) a->useChargeNeuron = true; + nnpType == NNPType::HDNNP_Q) a->useChargeNeuron = true; // Get element of atom and set number of symmetry functions. e = &(elements.at(a->element)); @@ -1298,7 +1300,7 @@ void Mode::calculateSymmetryFunctionGroups(Structure& structure, // Inform atom if extra charge neuron is present in short-range NN. if (nnpType == NNPType::HDNNP_4G || - nnpType == NNPType::HDNNP_4G_NO_ELEC) a->useChargeNeuron = true; + nnpType == NNPType::HDNNP_Q) a->useChargeNeuron = true; // Get element of atom and set number of symmetry functions. e = &(elements.at(a->element)); @@ -1383,7 +1385,7 @@ void Mode::calculateAtomicNeuralNetworks(Structure& structure, // TODO } } - else if (nnpType == NNPType::HDNNP_4G_NO_ELEC) + else if (nnpType == NNPType::HDNNP_Q) { for (vector::iterator it = structure.atoms.begin(); it != structure.atoms.end(); ++it) @@ -1402,6 +1404,7 @@ void Mode::calculateAtomicNeuralNetworks(Structure& structure, // Now the short-range NN (have to set input neurons individually). NeuralNetwork& nnShort = elements.at(it->element) .neuralNetworks.at("short"); + // TODO: This part should simplify with improved NN class. for (size_t i = 0; i < it->G.size(); ++i) { nnShort.setInput(i, it->G.at(i)); @@ -1448,6 +1451,10 @@ void Mode::calculateCharge(Structure& structure) const void Mode::calculateForces(Structure& structure) const { + if (nnpType != NNPType::HDNNP_2G) + { + throw runtime_error("ERROR: Forces are not yet implemented.\n"); + } Atom* ai = NULL; // Loop over all atoms, center atom i (ai). #ifdef _OPENMP @@ -1752,7 +1759,7 @@ vector Mode::pruneSymmetryFunctionsSensitivity( return prune; } -void Mode::readNeuralNetworkWeights(string const& type, +void Mode::readNeuralNetworkWeights(string const& id, string const& fileNameFormat) { for (vector::iterator it = elements.begin(); @@ -1766,7 +1773,7 @@ void Mode::readNeuralNetworkWeights(string const& type, vector weights = readColumnsFromFile(fileName, vector(1, 0) ).at(0); - NeuralNetwork& nn = it->neuralNetworks.at(type); + NeuralNetwork& nn = it->neuralNetworks.at(id); nn.setConnections(&(weights.front())); } diff --git a/src/libnnp/Mode.h b/src/libnnp/Mode.h index 88b94005d..87adcdeaf 100644 --- a/src/libnnp/Mode.h +++ b/src/libnnp/Mode.h @@ -96,7 +96,7 @@ class Mode * the second NN as additional input neuron. There is no electrostatic * energy and no global charge equilibration as in 4G-HDNNP. */ - HDNNP_4G_NO_ELEC + HDNNP_Q = 10 }; Mode(); @@ -546,17 +546,17 @@ class Mode }; /// NN identifier, e.g. "short", "charge",... - std::string id; + std::string id; /// Description string for log output, e.g. "electronegativity". - std::string name; + std::string name; /// Format for weight files. - std::string weightFileFormat; + std::string weightFileFormat; /// Suffix for keywords (NN topology related). - std::string keywordSuffix; + std::string keywordSuffix; /// Suffix for some other keywords (weight file loading related). - std::string keywordSuffix2; + std::string keywordSuffix2; /// Per-element NN topology. - std::vector topology; + std::vector topology; }; NNPType nnpType; @@ -580,10 +580,10 @@ class Mode /** Read in weights for a specific type of neural network. * - * @param[in] type Actual network type to initialize ("short" or "charge"). + * @param[in] id Actual network type to initialize ("short" or "elec"). * @param[in] fileNameFormat Weights file name format. */ - void readNeuralNetworkWeights(std::string const& type, + void readNeuralNetworkWeights(std::string const& id, std::string const& fileName); }; diff --git a/src/libnnp/Prediction.cpp b/src/libnnp/Prediction.cpp index 5b48cec04..7d2fbe00d 100644 --- a/src/libnnp/Prediction.cpp +++ b/src/libnnp/Prediction.cpp @@ -73,7 +73,7 @@ void Prediction::predict() calculateAtomicNeuralNetworks(structure, true); calculateEnergy(structure); if (nnpType == NNPType::HDNNP_4G || - nnpType == NNPType::HDNNP_4G_NO_ELEC) calculateCharge(structure); + nnpType == NNPType::HDNNP_Q) calculateCharge(structure); calculateForces(structure); if (normalize) { diff --git a/src/libnnptrain/Training.cpp b/src/libnnptrain/Training.cpp index 279bb56cf..e357fc6a2 100644 --- a/src/libnnptrain/Training.cpp +++ b/src/libnnptrain/Training.cpp @@ -260,58 +260,23 @@ void Training::initializeWeights() " initialization are incompatible\n"); } - string id; - if (nnpType == NNPType::HDNNP_2G) + // Training stage 2 requires electrostatics NN weights from file. + if ((nnpType == NNPType::HDNNP_4G && stage == 2) || + (nnpType == NNPType::HDNNP_Q && stage == 2)) { - id = "short"; - NNSetup const& nn = nns.at(id); - log << "Setting up " + nn.name + " neural networks:\n"; - if (settings.keywordExists("use_old_weights" + nn.keywordSuffix2)) - { - log << "Reading old weights from files.\n"; - readNeuralNetworkWeights(id, nn.weightFileFormat); - } - else randomizeNeuralNetworkWeights(id); + log << "Setting up " + nns.at("elec").name + " neural networks:\n"; + readNeuralNetworkWeights("elec", nns.at("elec").weightFileFormat); } - else if (nnpType == NNPType::HDNNP_4G) - { - } - - // Charge NN. - if (nnpType == NNPType::HDNNP_4G_NO_ELEC) - { - log << "Setting up charge neural networks:\n"; - if ((stage == 1 && settings.keywordExists("use_old_weights_charge")) || - (stage == 2)) - { - log << "Reading old weights from files.\n"; - readNeuralNetworkWeights("charge", "weightse.%03zu.data"); - } - else randomizeNeuralNetworkWeights("charge"); - } - - // Short-range NN. - if(nnpType == NNPType::SHORT_ONLY) - { - log << "Setting up short-range neural networks:\n"; - if (settings.keywordExists("use_old_weights_short")) - { - log << "Reading old weights from files.\n"; - readNeuralNetworkWeights("short", "weights.%03zu.data"); - } - else randomizeNeuralNetworkWeights("short"); - } - else if(nnpType == NNPType::SHORT_CHARGE_NN && stage == 2) + // Currently trained NN weights may be read from file or randomized. + NNSetup const& nn = nns.at(nnId); + log << "Setting up " + nn.name + " neural networks:\n"; + if (settings.keywordExists("use_old_weights" + nn.keywordSuffix2)) { - log << "Setting up short-range neural networks:\n"; - if (settings.keywordExists("use_old_weights_short")) - { - log << "Reading old weights from files.\n"; - readNeuralNetworkWeights("short", "weights.%03zu.data"); - } - else randomizeNeuralNetworkWeights("short"); + log << "Reading old weights from files.\n"; + readNeuralNetworkWeights(nnId, nn.weightFileFormat); } + else randomizeNeuralNetworkWeights(nnId); log << "*****************************************" "**************************************\n"; @@ -370,19 +335,25 @@ void Training::setStage(size_t stage) { this->stage = stage; - // NNP of type SHORT_ONLY requires: - // * "energy" (optionally: "force") - if (nnpType == NNPType::SHORT_ONLY) + // NNP of type HDNNP_2G trains "properties" -> "network": + // * "energy" (optionally: "force") -> "short" + if (nnpType == NNPType::HDNNP_2G) { pk.push_back("energy"); if (settings.keywordExists("use_short_forces")) pk.push_back("force"); + nnId = "short"; } - // NNP of type SHORT_CHARGE_NN requires: - // * stage 1: "charge" - // * stage 2: "energy" (optionally: "force") - else if (nnpType == NNPType::SHORT_CHARGE_NN) + // NNP of type HDNNP_4G or HDNNP_Q trains "properties" -> "network": + // * stage 1: "charge" -> "elec" + // * stage 2: "energy" (optionally: "force") -> "short" + else if (nnpType == NNPType::HDNNP_4G || + nnpType == NNPType::HDNNP_Q) { - if (stage == 1) pk.push_back("charge"); + if (stage == 1) + { + pk.push_back("charge"); + nnId = "elec"; + } else if (stage == 2) { pk.push_back("energy"); @@ -390,6 +361,7 @@ void Training::setStage(size_t stage) { pk.push_back("force"); } + nnId = "short"; } } @@ -410,18 +382,19 @@ void Training::setupTraining() "**************************************\n"; log << "\n"; - if (nnpType == NNPType::SHORT_CHARGE_NN) + if (nnpType == NNPType::HDNNP_4G || + nnpType == NNPType::HDNNP_Q) { log << strpr("Running stage %zu of training:", stage); - if (stage == 1) log << "charge NN fitting.\n"; + if (stage == 1) log << "electrostatic NN fitting.\n"; else if (stage == 2) log << "short-range NN fitting.\n"; else throw runtime_error("\nERROR: Unknown training stage.\n"); } - if (nnpType == NNPType::SHORT_ONLY || - (nnpType == NNPType::SHORT_CHARGE_NN && stage == 2)) + if ( nnpType == NNPType::HDNNP_2G || + (nnpType == NNPType::HDNNP_4G && stage == 2) || + (nnpType == NNPType::HDNNP_Q && stage == 2)) { - nnId = "short"; useForces = settings.keywordExists("use_short_forces"); if (useForces) { @@ -442,11 +415,8 @@ void Training::setupTraining() log << "Only energies will used for training.\n"; } } - else if (nnpType == NNPType::SHORT_CHARGE_NN && stage == 1) - { - nnId = "charge"; - } - log << "Training will act on \"" << nnId << "\" neural networks.\n"; + log << "Training will act on \"" << nns.at(nnId).name + << "\" neural networks.\n"; if (settings.keywordExists("main_error_metric")) { @@ -619,7 +589,8 @@ void Training::setupTraining() writeTrainingLog = settings.keywordExists("write_trainlog"); if (writeTrainingLog && myRank == 0) { - if (nnpType == NNPType::SHORT_CHARGE_NN) + if (nnpType == NNPType::HDNNP_4G || + nnpType == NNPType::HDNNP_Q) { trainingLogFileName += strpr(".stage-%zu", stage); } @@ -1245,15 +1216,19 @@ void Training::writeWeightsEpoch() const if (writeWeightsEvery > 0 && (epoch % writeWeightsEvery == 0 || epoch <= writeWeightsAlways)) { - if (nnpType == NNPType::SHORT_ONLY || - (nnpType == NNPType::SHORT_CHARGE_NN && stage == 2)) + string weightFileFormat = strpr(".%%03zu.%06d.out", epoch); + if ( nnpType == NNPType::HDNNP_2G || + (nnpType == NNPType::HDNNP_4G && stage == 2) || + (nnpType == NNPType::HDNNP_Q && stage == 2)) { - writeWeights("short", strpr("weights.%%03zu.%06d.out", epoch)); + weightFileFormat = "weights" + weightFileFormat; } - else if (nnpType == NNPType::SHORT_CHARGE_NN && stage == 1) + else if ((nnpType == NNPType::HDNNP_4G && stage == 1) || + (nnpType == NNPType::HDNNP_Q && stage == 1)) { - writeWeights("charge", strpr("weightse.%%03zu.%06d.out", epoch)); + weightFileFormat = "weightse" + weightFileFormat; } + writeWeights(nnId, weightFileFormat); } return; @@ -1263,7 +1238,8 @@ void Training::writeLearningCurve(bool append, string const fileName) const { ofstream file; string fileNameActual = fileName; - if (nnpType == NNPType::SHORT_CHARGE_NN) + if (nnpType == NNPType::HDNNP_4G || + nnpType == NNPType::HDNNP_Q) { fileNameActual += strpr(".stage-%zu", stage); } @@ -1278,14 +1254,10 @@ void Training::writeLearningCurve(bool append, string const fileName) const vector colName; vector colInfo; vector colSize; - if (nnpType == NNPType::SHORT_ONLY || - (nnpType == NNPType::SHORT_CHARGE_NN && stage == 2)) - { - title.push_back("Learning curves for energies and forces."); - } - else if (nnpType == NNPType::SHORT_CHARGE_NN && stage == 1) + title.push_back("Learning curves for training properties:"); + for (auto k : pk) { - title.push_back("Learning curves for charges."); + title.push_back(" * " + p[k].plural); } colSize.push_back(10); colName.push_back("epoch"); @@ -1372,7 +1344,7 @@ void Training::writeLearningCurve(bool append, string const fileName) const return; } -void Training::writeNeuronStatistics(string const& nnName, +void Training::writeNeuronStatistics(string const& id, string const& fileName) const { ofstream file; @@ -1386,7 +1358,7 @@ void Training::writeNeuronStatistics(string const& nnName, vector colInfo; vector colSize; title.push_back("Statistics for individual neurons of network \"" - + nnName + "\" gathered during RMSE calculation."); + + id + "\" gathered during RMSE calculation."); colSize.push_back(10); colName.push_back("element"); colInfo.push_back("Element index."); @@ -1414,13 +1386,13 @@ void Training::writeNeuronStatistics(string const& nnName, for (size_t i = 0; i < numElements; ++i) { - size_t n = elements.at(i).neuralNetworks.at(nnName).getNumNeurons(); + size_t n = elements.at(i).neuralNetworks.at(id).getNumNeurons(); vector count(n, 0); vector min(n, 0.0); vector max(n, 0.0); vector mean(n, 0.0); vector sigma(n, 0.0); - elements.at(i).neuralNetworks.at(nnName). + elements.at(i).neuralNetworks.at(id). getNeuronStatistics(&(count.front()), &(min.front()), &(max.front()), @@ -1473,39 +1445,18 @@ void Training::writeNeuronStatistics(string const& nnName, void Training::writeNeuronStatisticsEpoch() const { - vector> nnInfo; // NN name and file name. - if (writeNeuronStatisticsEvery > 0 && (epoch % writeNeuronStatisticsEvery == 0 || epoch <= writeNeuronStatisticsAlways)) { - if (nnpType == NNPType::SHORT_ONLY) + string fileName = strpr("neuron-stats.%s.%06zu.out", + nnId.c_str(), epoch); + if (nnpType == NNPType::HDNNP_4G || + nnpType == NNPType::HDNNP_Q) { - nnInfo.push_back( - make_pair("short", strpr("neuron-stats.%06zu.out", epoch))); + fileName += strpr(".stage-%zu", stage); } - else if (nnpType == NNPType::SHORT_CHARGE_NN) - { - if (stage == 1) - { - nnInfo.push_back( - make_pair("charge", - strpr("neuron-stats.%s.%06zu.out.stage-%zu", - "charge", epoch, stage))); - } - else if (stage == 2) - { - nnInfo.push_back( - make_pair("charge", - strpr("neuron-stats.%s.%06zu.out.stage-%zu", - "charge", epoch, stage))); - nnInfo.push_back( - make_pair("short", - strpr("neuron-stats.%s.%06zu.out.stage-%zu", - "short", epoch, stage))); - } - } - for (auto const& i : nnInfo) writeNeuronStatistics(i.first, i.second); + writeNeuronStatistics(nnId, fileName); } return; @@ -1526,7 +1477,8 @@ void Training::writeUpdaterStatus(bool append, { ofstream file; string fileNameFormatActual = fileNameFormat; - if (nnpType == NNPType::SHORT_CHARGE_NN) + if (nnpType == NNPType::HDNNP_4G || + nnpType == NNPType::HDNNP_Q) { fileNameFormatActual += strpr(".stage-%zu", stage); } @@ -1833,7 +1785,7 @@ void Training::update(string const& property) { if (k == "energy") { - if (nnpType == NNPType::SHORT_ONLY) + if (nnpType == NNPType::HDNNP_2G) { calculateAtomicNeuralNetworks(s, derivatives); calculateEnergy(s); @@ -1842,7 +1794,8 @@ void Training::update(string const& property) / (s.numAtoms * pu.errorTrain.at("RMSEpa")); } // Assume stage 2. - else if (nnpType == NNPType::SHORT_CHARGE_NN) + else if (nnpType == NNPType::HDNNP_4G || + nnpType == NNPType::HDNNP_Q) { // TODO: Reuse already present charge-NN data and // compute only short-NN energy contributions. @@ -1851,7 +1804,7 @@ void Training::update(string const& property) } else if (k == "force") { - if (nnpType == NNPType::SHORT_ONLY) + if (nnpType == NNPType::HDNNP_2G) { calculateAtomicNeuralNetworks(s, derivatives); calculateForces(s); @@ -1861,7 +1814,8 @@ void Training::update(string const& property) / pu.errorTrain.at("RMSE"); } // Assume stage 2. - else if (nnpType == NNPType::SHORT_CHARGE_NN) + else if (nnpType == NNPType::HDNNP_4G || + nnpType == NNPType::HDNNP_Q) { // TODO: Reuse already present charge-NN data and // compute only short-NN force contributions. @@ -1870,16 +1824,25 @@ void Training::update(string const& property) } else if (k == "charge") { - // Assume NNPType::SHORT_CHARGE_NN stage 1. - // Compute only charge-NN - Atom& a = s.atoms.at(c->a); - NeuralNetwork& nn = - elements.at(a.element).neuralNetworks.at("charge"); - nn.setInput(&(a.G.front())); - nn.propagate(); - nn.getOutput(&(a.charge)); - currentRmseFraction.at(b) = fabs(a.chargeRef - a.charge) - / pu.errorTrain.at("RMSE"); + // Assume stage 1. + if (nnpType == NNPType::HDNNP_4G) + { + // TODO: Lots of stuff. + throw runtime_error("ERROR: Not implemented.\n"); + } + else if (nnpType == NNPType::HDNNP_Q) + { + // Compute only charge-NN + Atom& a = s.atoms.at(c->a); + NeuralNetwork& nn = + elements.at(a.element).neuralNetworks.at(nnId); + nn.setInput(&(a.G.front())); + nn.propagate(); + nn.getOutput(&(a.charge)); + currentRmseFraction.at(b) = + fabs(a.chargeRef - a.charge) + / pu.errorTrain.at("RMSE"); + } } // If force RMSE is above threshold stop loop immediately. if (currentRmseFraction.at(b) > pu.rmseThreshold) @@ -1974,7 +1937,7 @@ void Training::update(string const& property) // Now compute Jacobian. if (k == "energy") { - if (nnpType == NNPType::SHORT_ONLY) + if (nnpType == NNPType::HDNNP_2G) { // Loop over atoms and calculate atomic energy contributions. for (vector::iterator it = s.atoms.begin(); @@ -1998,14 +1961,17 @@ void Training::update(string const& property) } } } - else if (nnpType == NNPType::SHORT_CHARGE_NN) + // Assume stage 2. + else if (nnpType == NNPType::HDNNP_4G || + nnpType == NNPType::HDNNP_Q) { + // TODO: Lots of stuff. throw runtime_error("ERROR: Not implemented.\n"); } } else if (k == "force") { - if (nnpType == NNPType::SHORT_ONLY) + if (nnpType == NNPType::HDNNP_2G) { // Loop over atoms and calculate atomic energy contributions. for (vector::iterator it = s.atoms.begin(); @@ -2044,31 +2010,42 @@ void Training::update(string const& property) } } - else if (nnpType == NNPType::SHORT_CHARGE_NN) + // Assume stage 2. + else if (nnpType == NNPType::HDNNP_4G || + nnpType == NNPType::HDNNP_Q) { + // TODO: Lots of stuff. throw runtime_error("ERROR: Not implemented.\n"); } } else if (k == "charge") { - // Assume NNPType::SHORT_CHARGE_NN stage 1. - // Shortcut to selected atom. - Atom& a = s.atoms.at(c->a); - size_t i = a.element; - NeuralNetwork& nn = elements.at(i).neuralNetworks.at(nnId); - nn.setInput(&(a.G.front())); - nn.propagate(); - nn.getOutput(&(a.charge)); - // Compute derivative of output node with respect to all - // neural network connections (weights + biases). - nn.calculateDEdc(&(dXdc.at(i).front())); - // Finally sum up Jacobian. - if (updateStrategy == US_ELEMENT) iu = i; - else iu = 0; - for (size_t j = 0; j < dXdc.at(i).size(); ++j) + // Assume stage 1. + if (nnpType == NNPType::HDNNP_4G) { - pu.jacobian.at(iu).at(offset.at(i) + j) += - dXdc.at(i).at(j); + // TODO: Lots of stuff. + throw runtime_error("ERROR: Not implemented.\n"); + } + else if (nnpType == NNPType::HDNNP_Q) + { + // Shortcut to selected atom. + Atom& a = s.atoms.at(c->a); + size_t i = a.element; + NeuralNetwork& nn = elements.at(i).neuralNetworks.at(nnId); + nn.setInput(&(a.G.front())); + nn.propagate(); + nn.getOutput(&(a.charge)); + // Compute derivative of output node with respect to all + // neural network connections (weights + biases). + nn.calculateDEdc(&(dXdc.at(i).front())); + // Finally sum up Jacobian. + if (updateStrategy == US_ELEMENT) iu = i; + else iu = 0; + for (size_t j = 0; j < dXdc.at(i).size(); ++j) + { + pu.jacobian.at(iu).at(offset.at(i) + j) += + dXdc.at(i).at(j); + } } } @@ -2651,15 +2628,9 @@ void Training::collectDGdxia(Atom const& atom, } #endif -void Training::randomizeNeuralNetworkWeights(string const& type) +void Training::randomizeNeuralNetworkWeights(string const& id) { - string keywordNW = ""; - if (type == "short" ) keywordNW = "nguyen_widrow_weights_short"; - else if (type == "charge") keywordNW = "nguyen_widrow_weights_charge"; - else - { - throw runtime_error("ERROR: Unknown neural network type.\n"); - } + string keywordNW = "nguyen_widrow_weights" + nns.at(id).keywordSuffix; double minWeights = atof(settings["weights_min"].c_str()); double maxWeights = atof(settings["weights_max"].c_str()); @@ -2668,7 +2639,7 @@ void Training::randomizeNeuralNetworkWeights(string const& type) vector w; for (size_t i = 0; i < numElements; ++i) { - NeuralNetwork& nn = elements.at(i).neuralNetworks.at(type); + NeuralNetwork& nn = elements.at(i).neuralNetworks.at(id); w.resize(nn.getNumConnections(), 0); for (size_t j = 0; j < w.size(); ++j) { @@ -2683,7 +2654,7 @@ void Training::randomizeNeuralNetworkWeights(string const& type) for (vector::iterator it = elements.begin(); it != elements.end(); ++it) { - NeuralNetwork& nn = it->neuralNetworks.at(type); + NeuralNetwork& nn = it->neuralNetworks.at(id); nn.modifyConnections(NeuralNetwork::MS_NGUYENWIDROW); } } @@ -2700,7 +2671,7 @@ void Training::randomizeNeuralNetworkWeights(string const& type) for (vector::iterator it = elements.begin(); it != elements.end(); ++it) { - NeuralNetwork& nn = it->neuralNetworks.at(type); + NeuralNetwork& nn = it->neuralNetworks.at(id); nn.modifyConnections(NeuralNetwork::MS_GLOROTBENGIO); //nn->modifyConnections(NeuralNetwork::MS_ZEROOUTPUTWEIGHTS); nn.modifyConnections(NeuralNetwork::MS_ZEROBIAS); @@ -3005,7 +2976,8 @@ void Training::writeTimingData(bool append, string const fileName) { ofstream file; string fileNameActual = fileName; - if (nnpType == NNPType::SHORT_CHARGE_NN) + if (nnpType == NNPType::HDNNP_4G || + nnpType == NNPType::HDNNP_Q) { fileNameActual += strpr(".stage-%zu", stage); } diff --git a/src/libnnptrain/Training.h b/src/libnnptrain/Training.h index 9ca2a9ce1..135c5d205 100644 --- a/src/libnnptrain/Training.h +++ b/src/libnnptrain/Training.h @@ -557,9 +557,9 @@ class Training : public Dataset #endif /** Randomly initialize specificy neural network weights. * - * @param[in] type Actual network type to initialize ("short" or "charge"). + * @param[in] id Actual network type to initialize ("short" or "elec"). */ - void randomizeNeuralNetworkWeights(std::string const& type); + void randomizeNeuralNetworkWeights(std::string const& id); /** Set selection mode for specific training property. * * @param[in] property Training property (uses corresponding keyword). diff --git a/src/pynnp/Mode.pyx b/src/pynnp/Mode.pyx index 288e765a6..5810b8981 100644 --- a/src/pynnp/Mode.pyx +++ b/src/pynnp/Mode.pyx @@ -55,11 +55,8 @@ cdef class Mode: stopOnExtrapolationWarnings) def setupNeuralNetwork(self): self.thisptr.setupNeuralNetwork() - def setupNeuralNetworkWeights(self, - fileNameFormatShort="weights.%03zu.data", - fileNameFormatCharge="weightse.%03zu.data"): - self.thisptr.setupNeuralNetworkWeights(fileNameFormatShort, - fileNameFormatCharge) + def setupNeuralNetworkWeights(self): + self.thisptr.setupNeuralNetworkWeights() def calculateSymmetryFunctions(self, Structure structure, derivatives): self.thisptr.calculateSymmetryFunctions(deref(structure.thisptr), derivatives) diff --git a/src/pynnp/pynnp_dec.pxd b/src/pynnp/pynnp_dec.pxd index a4912ae46..0e2c1fe47 100644 --- a/src/pynnp/pynnp_dec.pxd +++ b/src/pynnp/pynnp_dec.pxd @@ -277,9 +277,7 @@ cdef extern from "Mode.h" namespace "nnp": bool writeExtrapolationWarnings, bool stopOnExtrapolationWarnings) except + void setupNeuralNetwork() - void setupNeuralNetworkWeights( - string fileNameFormatshort, - string fileNameFormatCharge) except + + void setupNeuralNetworkWeights() except + void calculateSymmetryFunctions( Structure structure, bool derivatives) except + From bbaabfb8b5275a19aff39e755c5aadb1dc761bb5 Mon Sep 17 00:00:00 2001 From: Andreas Singraber Date: Tue, 19 Jan 2021 00:17:11 +0100 Subject: [PATCH 14/27] Added hardness and sigma read-in --- src/application/makefile | 36 +++++++++++------------ src/libnnp/Atom.cpp | 7 +++++ src/libnnp/Atom.h | 7 +++++ src/libnnp/Element.cpp | 2 ++ src/libnnp/Element.h | 40 +++++++++++++++++++++++++ src/libnnp/Mode.cpp | 62 ++++++++++++++++++++++++++++++++++++++- src/libnnp/Mode.h | 12 ++++++++ src/libnnp/Prediction.cpp | 1 + src/libnnp/Settings.cpp | 4 ++- src/libnnp/Structure.cpp | 22 ++++++++++++++ src/libnnp/Structure.h | 11 +++++++ src/libnnp/makefile | 2 +- src/libnnpif/makefile | 2 +- 13 files changed, 186 insertions(+), 22 deletions(-) diff --git a/src/application/makefile b/src/application/makefile index c8a2b6529..2bd3faa05 100644 --- a/src/application/makefile +++ b/src/application/makefile @@ -50,15 +50,15 @@ APP_CORE=nnp-convert \ nnp-symfunc # Applications which require libnnp and libnnptrain: -# (nnp-train itself is actually a special case). APP_TRAIN=nnp-comp2 \ nnp-dataset \ nnp-norm \ nnp-scaling \ - nnp-sfclust + nnp-sfclust \ + nnp-train # All applications together. -APP=$(APP_CORE) $(APP_TRAIN) nnp-train +APP=$(APP_CORE) $(APP_TRAIN) # Targets for cleaning. CLEAN_APP=$(patsubst %, clean-%, $(APP)) @@ -69,10 +69,10 @@ CLEAN_APP=$(patsubst %, clean-%, $(APP)) ############################################################################### .PHONY: all $(CLEAN_APP) list-core list-train list-all -all: $(APP_CORE) $(APP_TRAIN) nnp-train +all: $(APP_CORE) $(APP_TRAIN) # Applications which require only libnnp: -$(APP_CORE): INCLUDES=-I./ -I$(PROJECT_INCLUDE)/ +$(APP_CORE): INCLUDES=-I./ -I$(PROJECT_INCLUDE)/ -I$(PROJECT_EIGEN) ifeq ($(MODE), shared) $(APP_CORE): LDFLAGS=-L$(PROJECT_LIB) -lnnp else @@ -85,7 +85,7 @@ $(APP_CORE): # Applications which require libnnp and libnnptrain: # (nnp-train itself is actually a special case). -$(APP_TRAIN): INCLUDES=-I./ -I$(PROJECT_INCLUDE)/ -I$(PROJECT_GSL) +$(APP_TRAIN): INCLUDES=-I./ -I$(PROJECT_INCLUDE)/ -I$(PROJECT_GSL) -I$(PROJECT_EIGEN) ifeq ($(MODE), shared) $(APP_TRAIN): LDFLAGS=-L$(PROJECT_LIB) -lnnptrain -lnnp -lgsl $(PROJECT_LDFLAGS_BLAS) else @@ -97,16 +97,16 @@ $(APP_TRAIN): cp $@ $(PROJECT_BIN)/ # Separate rule for nnp-train, requires Eigen. -nnp-train: INCLUDES=-I./ -I$(PROJECT_INCLUDE)/ -I$(PROJECT_GSL) -I$(PROJECT_EIGEN) -ifeq ($(MODE), shared) -nnp-train: LDFLAGS=-L$(PROJECT_LIB) -lnnptrain -lnnp -lgsl $(PROJECT_LDFLAGS_BLAS) -else -nnp-train: LDFLAGS=$(PROJECT_LIB)/libnnptrain.a $(PROJECT_LIB)/libnnp.a -lgsl $(PROJECT_LDFLAGS_BLAS) -endif -nnp-train: nnp-train.cpp - $(MPICC) $(CFLAGS) $(DEBUG) $(INCLUDES) $(OPTIONS) -o $@.o -c $@.cpp - $(MPICC) $(CFLAGS) $(DEBUG) $(OPTIONS) -o $@ $@.o $(LDFLAGS) - cp $@ $(PROJECT_BIN)/ +#nnp-train: INCLUDES=-I./ -I$(PROJECT_INCLUDE)/ -I$(PROJECT_GSL) -I$(PROJECT_EIGEN) +#ifeq ($(MODE), shared) +#nnp-train: LDFLAGS=-L$(PROJECT_LIB) -lnnptrain -lnnp -lgsl $(PROJECT_LDFLAGS_BLAS) +#else +#nnp-train: LDFLAGS=$(PROJECT_LIB)/libnnptrain.a $(PROJECT_LIB)/libnnp.a -lgsl $(PROJECT_LDFLAGS_BLAS) +#endif +#nnp-train: nnp-train.cpp +# $(MPICC) $(CFLAGS) $(DEBUG) $(INCLUDES) $(OPTIONS) -o $@.o -c $@.cpp +# $(MPICC) $(CFLAGS) $(DEBUG) $(OPTIONS) -o $@ $@.o $(LDFLAGS) +# cp $@ $(PROJECT_BIN)/ # Clean everything. clean: $(CLEAN_APP) @@ -121,7 +121,7 @@ list-core: @echo $(APP_CORE) list-train: - @echo $(APP_TRAIN) nnp-train + @echo $(APP_TRAIN) list-all: - @echo $(APP_CORE) $(APP_TRAIN) nnp-train + @echo $(APP_CORE) $(APP_TRAIN) diff --git a/src/libnnp/Atom.cpp b/src/libnnp/Atom.cpp index f72eab74d..726293bfb 100644 --- a/src/libnnp/Atom.cpp +++ b/src/libnnp/Atom.cpp @@ -293,6 +293,13 @@ size_t Atom::getNumNeighbors(double cutoffRadius) const return numNeighborsLocal; } +bool Atom::isNeighbor(size_t index) const +{ + for (auto const& n : neighbors) if (n.index == index) return true; + + return false; +} + void Atom::updateError(string const& property, map& error, size_t& count) const diff --git a/src/libnnp/Atom.h b/src/libnnp/Atom.h index 18aeacc3c..c327a5194 100644 --- a/src/libnnp/Atom.h +++ b/src/libnnp/Atom.h @@ -226,6 +226,13 @@ struct Atom * smaller cutoff is requested. */ std::size_t getNumNeighbors(double cutoffRadius) const; + /** Return whether atom is a neighbor. + * + * @param[in] index Index of atom in question. + * + * @return `True` if atom is neighbor of this atom. + */ + bool isNeighbor(std::size_t index) const; /** Update property error metrics with data from this atom. * * @param[in] property One of "force" or "charge". diff --git a/src/libnnp/Element.cpp b/src/libnnp/Element.cpp index 783266dd4..48c1b1bd6 100644 --- a/src/libnnp/Element.cpp +++ b/src/libnnp/Element.cpp @@ -57,6 +57,8 @@ Element::Element(size_t const index, ElementMap const& elementMap) : index (index ), atomicNumber (elementMap.atomicNumber(index)), atomicEnergyOffset (0.0 ), + hardness (0.0 ), + qsigma (0.0 ), symbol (elementMap.symbol(index) ) { } diff --git a/src/libnnp/Element.h b/src/libnnp/Element.h index ddc9c9e5b..f90752cda 100644 --- a/src/libnnp/Element.h +++ b/src/libnnp/Element.h @@ -66,6 +66,12 @@ class Element /** Set #atomicEnergyOffset. */ void setAtomicEnergyOffset(double atomicEnergyOffset); + /** Set #hardness. + */ + void setHardness(double hardness); + /** Set #qsigma. + */ + void setQsigma(double qsigma); /** Get #index. */ std::size_t getIndex() const; @@ -75,6 +81,12 @@ class Element /** Get #atomicEnergyOffset. */ double getAtomicEnergyOffset() const; + /** Get #hardness. + */ + double getHardness() const; + /** Get #qsigma. + */ + double getQsigma() const; /** Get #symbol. */ std::string getSymbol() const; @@ -237,6 +249,10 @@ class Element std::size_t atomicNumber; /// Offset energy for every atom of this element. double atomicEnergyOffset; + /// Atomic hardness for global charge equilibration. + double hardness; + /// Gaussian width of charge distribution. + double qsigma; /// Element symbol. std::string symbol; /// Number of relevant symmetry functions for each neighbor element. @@ -264,6 +280,20 @@ inline void Element::setAtomicEnergyOffset(double atomicEnergyOffset) return; } +inline void Element::setHardness(double hardness) +{ + this->hardness = hardness; + + return; +} + +inline void Element::setQsigma(double qsigma) +{ + this->qsigma = qsigma; + + return; +} + inline size_t Element::getIndex() const { return index; @@ -279,6 +309,16 @@ inline double Element::getAtomicEnergyOffset() const return atomicEnergyOffset; } +inline double Element::getHardness() const +{ + return hardness; +} + +inline double Element::getQsigma() const +{ + return qsigma; +} + inline std::string Element::getSymbol() const { return symbol; diff --git a/src/libnnp/Mode.cpp b/src/libnnp/Mode.cpp index 70e1138be..644837af0 100644 --- a/src/libnnp/Mode.cpp +++ b/src/libnnp/Mode.cpp @@ -31,6 +31,7 @@ using namespace std; using namespace nnp; +using namespace Eigen; Mode::Mode() : nnpType (NNPType::HDNNP_2G), normalize (false ), @@ -246,9 +247,27 @@ void Mode::setupElements() log << strpr("Element %2zu: %16.8E\n", i, elements.at(i).getAtomicEnergyOffset()); } - log << "Energy offsets are automatically subtracted from reference " "energies.\n"; + + if (nnpType == NNPType::HDNNP_4G) + { + Settings::KeyRange r = settings.getValues("fixed_gausswidth"); + for (Settings::KeyMap::const_iterator it = r.first; + it != r.second; ++it) + { + vector args = split(reduce(it->second.first)); + size_t element = elementMap[args.at(0)]; + elements.at(element).setQsigma(atof(args.at(1).c_str())); + } + log << "Gaussian width of charge distribution per element:\n"; + for (size_t i = 0; i < elementMap.size(); ++i) + { + log << strpr("Element %2zu: %16.8E\n", + i, elements.at(i).getQsigma()); + } + } + log << "*****************************************" "**************************************\n"; @@ -1196,6 +1215,24 @@ void Mode::setupNeuralNetworkWeights(string directoryPrefix, return; } +void Mode::setupAtomicHardness(string fileNameFormat) +{ + for (size_t i = 0; i < numElements; ++i) + { + string fileName = strpr(fileNameFormat.c_str(), + elements.at(i).getAtomicNumber()); + vector const data = readColumnsFromFile(fileName, {0}).at(0); + if (data.size() != 1) + { + throw runtime_error("ERROR: Atomic hardness data is " + "inconsistent.\n"); + } + elements.at(i).setHardness(data.at(0)); + } + + return; +} + void Mode::calculateSymmetryFunctions(Structure& structure, bool const derivatives) { @@ -1423,6 +1460,29 @@ void Mode::calculateAtomicNeuralNetworks(Structure& structure, return; } +void Mode::chargeEquilibration(Structure& structure) const +{ + Structure& s = structure; + + // Prepare hardness vector and precalculate gamma(i, j). + VectorXd hardness(numElements); + MatrixXd gamma(numElements, numElements); + for (size_t i = 0; i < numElements; ++i) + { + hardness(i) = elements.at(i).getHardness(); + double const iSigma = elements.at(i).getQsigma(); + for (size_t j = 0; j < numElements; ++j) + { + double const jSigma = elements.at(j).getQsigma(); + gamma(i, j) = sqrt(iSigma * iSigma + jSigma * jSigma); + } + } + + s.fillChargeEquilibrationMatrix(hardness, gamma); + + return; +} + void Mode::calculateEnergy(Structure& structure) const { // Loop over all atoms and add atomic contributions to total energy. diff --git a/src/libnnp/Mode.h b/src/libnnp/Mode.h index 87adcdeaf..5e6085a5a 100644 --- a/src/libnnp/Mode.h +++ b/src/libnnp/Mode.h @@ -253,6 +253,13 @@ class Mode std::string> fileNameFormats = std::map()); + /** Read in atomic hardness from file. + * + * @param[in] fileNameFormat Name format of file containing atomic + * hardness data. + */ + virtual void setupAtomicHardness(std::string fileNameFormat = + "hardness.%3zu.data"); /** Calculate all symmetry functions for all atoms in given structure. * * @param[in] structure Input structure. @@ -311,6 +318,11 @@ class Mode void calculateAtomicNeuralNetworks( Structure& structure, bool const derivatives); + /** Perform global charge equilibration method. + * + * @param[in] structure Input structure. + */ + void chargeEquilibration(Structure& structure) const; /** Calculate potential energy for a given structure. * * @param[in] structure Input structure. diff --git a/src/libnnp/Prediction.cpp b/src/libnnp/Prediction.cpp index 7d2fbe00d..fd95aac1a 100644 --- a/src/libnnp/Prediction.cpp +++ b/src/libnnp/Prediction.cpp @@ -42,6 +42,7 @@ void Prediction::setup() {"elec", formatWeightsFilesCharge} }; setupNeuralNetworkWeights(formatWeights); + if (nnpType == NNPType::HDNNP_4G) setupAtomicHardness(); setupSymmetryFunctionStatistics(false, false, true, false); } diff --git a/src/libnnp/Settings.cpp b/src/libnnp/Settings.cpp index 3fed4b4dc..b8fc3d98b 100644 --- a/src/libnnp/Settings.cpp +++ b/src/libnnp/Settings.cpp @@ -60,6 +60,7 @@ map> const createKnownKeywordsMap() m["conv_length" ] = ""; m["conv_energy" ] = ""; m["nnp_type" ] = ""; + m["fixed_gausswidth" ] = ""; // Training keywords. m["random_seed" ] = ""; @@ -387,7 +388,8 @@ pair Settings::sanityCheck() if (contents.count((*it).first) > 1 && (*it).first != "symfunction_short" && (*it).first != "atom_energy" - && (*it).first != "element_nodes_short") + && (*it).first != "element_nodes_short" + && (*it).first != "fixed_gausswidth") { countProblems++; countCritical++; diff --git a/src/libnnp/Structure.cpp b/src/libnnp/Structure.cpp index 9f11a23db..a7dcaa62e 100644 --- a/src/libnnp/Structure.cpp +++ b/src/libnnp/Structure.cpp @@ -26,6 +26,7 @@ using namespace std; using namespace nnp; +using namespace Eigen; Structure::Structure() : isPeriodic (false ), @@ -432,6 +433,27 @@ void Structure::calculateVolume() return; } +void Structure::fillChargeEquilibrationMatrix(VectorXd hardness, + MatrixXd gamma) +{ + A.resize(numAtoms + 1, numAtoms + 1); + + for (size_t i = 0; i < numAtoms; ++i) + { + Atom const& ai = atoms.at(i); + for (size_t j = 0; j < numAtoms; ++j) + { + + if (ai.isNeighbor(j)) + { + + } + } + } + + return; +} + void Structure::remap(Atom& atom) { Vec3D f = atom.r[0] * invbox[0] diff --git a/src/libnnp/Structure.h b/src/libnnp/Structure.h index 67f27b7df..8d1a5eedf 100644 --- a/src/libnnp/Structure.h +++ b/src/libnnp/Structure.h @@ -20,6 +20,7 @@ #include "Atom.h" #include "ElementMap.h" #include "Vec3D.h" +#include #include // std::size_t #include // std::ofstream #include // std::map @@ -90,6 +91,8 @@ struct Structure Vec3D box[3]; /// Inverse simulation box vectors. Vec3D invbox[3]; + /// Global charge equilibration matrix A'. + Eigen::MatrixXd A; /// Number of atoms of each element in this structure. std::vector numAtomsPerElement; /// Vector of all atoms in this structure. @@ -197,6 +200,14 @@ struct Structure /** Calculate volume from box vectors. */ void calculateVolume(); + /** Fill charge equilibration matrix. + * + * @param[in] hardness Vector containing the hardness of all elements. + * @param[in] gamma Matrix of all sigma combinations for all elements. + */ + void fillChargeEquilibrationMatrix( + Eigen::VectorXd hardness, + Eigen::MatrixXd gamma); /** Translate atom back into box if outside. * * @param[in,out] atom Atom to be remapped. diff --git a/src/libnnp/makefile b/src/libnnp/makefile index 12bef5e85..a45daf018 100644 --- a/src/libnnp/makefile +++ b/src/libnnp/makefile @@ -45,7 +45,7 @@ AR=$(PROJECT_AR) ARFLAGS=$(PROJECT_ARFLAGS) # Extra include paths for compiling. -INCLUDES=-I./ +INCLUDES=-I./ -I$(PROJECT_EIGEN) ############################################################################### diff --git a/src/libnnpif/makefile b/src/libnnpif/makefile index 09587d9c7..2190c257b 100644 --- a/src/libnnpif/makefile +++ b/src/libnnpif/makefile @@ -62,7 +62,7 @@ AR=$(PROJECT_AR) ARFLAGS=$(PROJECT_ARFLAGS) # Extra include paths for compiling. -INCLUDES=-I./ -I$(PROJECT_INCLUDE)/ +INCLUDES=-I./ -I$(PROJECT_INCLUDE)/ -I$(PROJECT_EIGEN) ############################################################################### From 9ca34d1cfb019457097891d362818b71ae2db993 Mon Sep 17 00:00:00 2001 From: Andreas Singraber Date: Tue, 19 Jan 2021 18:15:31 +0100 Subject: [PATCH 15/27] NNP prediction for Chi seems to work. --- src/libnnp/Atom.cpp | 2 ++ src/libnnp/Atom.h | 2 ++ src/libnnp/Mode.cpp | 22 ++++++++++++++++++++++ src/libnnp/Mode.h | 2 +- src/libnnptrain/Dataset.cpp | 4 +++- 5 files changed, 30 insertions(+), 2 deletions(-) diff --git a/src/libnnp/Atom.cpp b/src/libnnp/Atom.cpp index 726293bfb..570690fe2 100644 --- a/src/libnnp/Atom.cpp +++ b/src/libnnp/Atom.cpp @@ -35,6 +35,7 @@ Atom::Atom() : hasNeighborList (false), numNeighborsUnique (0 ), numSymmetryFunctions (0 ), energy (0.0 ), + chi (0.0 ), charge (0.0 ), chargeRef (0.0 ) { @@ -367,6 +368,7 @@ vector Atom::info() const v.push_back(strpr("numNeighborsUnique : %d\n", numNeighborsUnique)); v.push_back(strpr("numSymmetryFunctions : %d\n", numSymmetryFunctions)); v.push_back(strpr("energy : %16.8E\n", energy)); + v.push_back(strpr("chi : %16.8E\n", chi)); v.push_back(strpr("charge : %16.8E\n", charge)); v.push_back(strpr("chargeRef : %16.8E\n", chargeRef)); v.push_back(strpr("r : %16.8E %16.8E %16.8E\n", r[0], r[1], r[2])); diff --git a/src/libnnp/Atom.h b/src/libnnp/Atom.h index c327a5194..53c128cc4 100644 --- a/src/libnnp/Atom.h +++ b/src/libnnp/Atom.h @@ -109,6 +109,8 @@ struct Atom std::size_t numSymmetryFunctions; /// Atomic energy determined by neural network. double energy; + /// Atomic electronegativity determined by neural network. + double chi; /// Atomic charge determined by neural network. double charge; /// Atomic reference charge. diff --git a/src/libnnp/Mode.cpp b/src/libnnp/Mode.cpp index 644837af0..3d9514465 100644 --- a/src/libnnp/Mode.cpp +++ b/src/libnnp/Mode.cpp @@ -1217,10 +1217,20 @@ void Mode::setupNeuralNetworkWeights(string directoryPrefix, void Mode::setupAtomicHardness(string fileNameFormat) { + log << "\n"; + log << "*** SETUP: ATOMIC HARDNESS **************" + "**************************************\n"; + log << "\n"; + + log << strpr("Atomic hardness file name format: %s\n", + fileNameFormat.c_str()); for (size_t i = 0; i < numElements; ++i) { string fileName = strpr(fileNameFormat.c_str(), elements.at(i).getAtomicNumber()); + log << strpr("Atomic hardness for element %2s from file %s: ", + elements.at(i).getSymbol().c_str(), + fileName.c_str()); vector const data = readColumnsFromFile(fileName, {0}).at(0); if (data.size() != 1) { @@ -1228,8 +1238,12 @@ void Mode::setupAtomicHardness(string fileNameFormat) "inconsistent.\n"); } elements.at(i).setHardness(data.at(0)); + log << strpr("%16.8E\n", elements.at(i).getHardness()); } + log << "*****************************************" + "**************************************\n"; + return; } @@ -1419,8 +1433,16 @@ void Mode::calculateAtomicNeuralNetworks(Structure& structure, for (vector::iterator it = structure.atoms.begin(); it != structure.atoms.end(); ++it) { + NeuralNetwork& nn = elements.at(it->element) + .neuralNetworks.at("elec"); + nn.setInput(&((it->G).front())); + nn.propagate(); + nn.getOutput(&(it->chi)); + log << strpr("Atom %5zu (%2s) chi: %16.8E\n", + it->index, elementMap[it->element].c_str(), it->chi); // TODO } + throw runtime_error("ERROR: Here ends code for 4G-HDNNPs\n"); } else if (nnpType == NNPType::HDNNP_Q) { diff --git a/src/libnnp/Mode.h b/src/libnnp/Mode.h index 5e6085a5a..3854b0e04 100644 --- a/src/libnnp/Mode.h +++ b/src/libnnp/Mode.h @@ -259,7 +259,7 @@ class Mode * hardness data. */ virtual void setupAtomicHardness(std::string fileNameFormat = - "hardness.%3zu.data"); + "hardness.%03zu.data"); /** Calculate all symmetry functions for all atoms in given structure. * * @param[in] structure Input structure. diff --git a/src/libnnptrain/Dataset.cpp b/src/libnnptrain/Dataset.cpp index 13bd4a761..0dda4c01f 100644 --- a/src/libnnptrain/Dataset.cpp +++ b/src/libnnptrain/Dataset.cpp @@ -189,7 +189,7 @@ int Dataset::calculateBufferSize(Structure const& structure) const bs += s.numAtomsPerElement.size() * ss; // Structure.atoms bs += ss; - bs += s.atoms.size() * (4 * cs + 7 * ss + 3 * ds + 3 * 3 * ds); + bs += s.atoms.size() * (4 * cs + 7 * ss + 4 * ds + 3 * 3 * ds); for (vector::const_iterator it = s.atoms.begin(); it != s.atoms.end(); ++it) { @@ -320,6 +320,7 @@ int Dataset::sendStructure(Structure const& structure, int dest) const MPI_Pack(&(it->numNeighborsUnique ), 1, MPI_SIZE_T, buf, bs, &p, comm); MPI_Pack(&(it->numSymmetryFunctions ), 1, MPI_SIZE_T, buf, bs, &p, comm); MPI_Pack(&(it->energy ), 1, MPI_DOUBLE, buf, bs, &p, comm); + MPI_Pack(&(it->chi ), 1, MPI_DOUBLE, buf, bs, &p, comm); MPI_Pack(&(it->charge ), 1, MPI_DOUBLE, buf, bs, &p, comm); MPI_Pack(&(it->chargeRef ), 1, MPI_DOUBLE, buf, bs, &p, comm); MPI_Pack(&(it->r.r ), 3, MPI_DOUBLE, buf, bs, &p, comm); @@ -544,6 +545,7 @@ int Dataset::recvStructure(Structure* const structure, int src) MPI_Unpack(buf, bs, &p, &(it->numNeighborsUnique ), 1, MPI_SIZE_T, comm); MPI_Unpack(buf, bs, &p, &(it->numSymmetryFunctions ), 1, MPI_SIZE_T, comm); MPI_Unpack(buf, bs, &p, &(it->energy ), 1, MPI_DOUBLE, comm); + MPI_Unpack(buf, bs, &p, &(it->chi ), 1, MPI_DOUBLE, comm); MPI_Unpack(buf, bs, &p, &(it->charge ), 1, MPI_DOUBLE, comm); MPI_Unpack(buf, bs, &p, &(it->chargeRef ), 1, MPI_DOUBLE, comm); MPI_Unpack(buf, bs, &p, &(it->r.r ), 3, MPI_DOUBLE, comm); From d68d0c0d79752ee1963dd00c0cc0fdadde6ee6f3 Mon Sep 17 00:00:00 2001 From: Andreas Singraber Date: Tue, 19 Jan 2021 23:39:41 +0100 Subject: [PATCH 16/27] Filled Qeq matrix A for non-periodic systems --- src/libnnp/Mode.cpp | 60 +++++++++++++++++++++++++-------------- src/libnnp/Mode.h | 10 +++---- src/libnnp/Prediction.cpp | 5 ++++ src/libnnp/Structure.cpp | 37 ++++++++++++++++++++---- 4 files changed, 80 insertions(+), 32 deletions(-) diff --git a/src/libnnp/Mode.cpp b/src/libnnp/Mode.cpp index 3d9514465..e35f0bf57 100644 --- a/src/libnnp/Mode.cpp +++ b/src/libnnp/Mode.cpp @@ -24,6 +24,7 @@ #include // std::min, std::max, std::remove_if #include // atoi, atof #include // std::ifstream +#include #include // std::multimap #include // std::numeric_limits #include // std::runtime_error @@ -902,14 +903,7 @@ void Mode::setupNeuralNetwork() "**************************************\n"; log << "\n"; - // All NNP types contain a short range NN. - string id = "short"; - nnk.push_back(id); - nns[id].id = id; - nns.at(id).name = "short range"; - nns.at(id).weightFileFormat = "weights.%03zu.data"; - nns.at(id).keywordSuffix = "_short"; - nns.at(id).keywordSuffix2 = "_short"; + string id; // Some NNP types require extra NNs. if (nnpType == NNPType::HDNNP_4G) @@ -933,6 +927,15 @@ void Mode::setupNeuralNetwork() nns.at(id).keywordSuffix2 = "_charge"; } + // All NNP types contain a short range NN. + id = "short"; + nnk.push_back(id); + nns[id].id = id; + nns.at(id).name = "short range"; + nns.at(id).weightFileFormat = "weights.%03zu.data"; + nns.at(id).keywordSuffix = "_short"; + nns.at(id).keywordSuffix2 = "_short"; + // Loop over all NNs and set global properties. for (auto& k : nnk) { @@ -1410,15 +1413,18 @@ void Mode::calculateSymmetryFunctionGroups(Structure& structure, } void Mode::calculateAtomicNeuralNetworks(Structure& structure, - bool const derivatives) + bool const derivatives, + string id) { + if (id == "") id = nnk.front(); + if (nnpType == NNPType::HDNNP_2G) { for (vector::iterator it = structure.atoms.begin(); it != structure.atoms.end(); ++it) { NeuralNetwork& nn = elements.at(it->element) - .neuralNetworks.at("short"); + .neuralNetworks.at(id); nn.setInput(&((it->G).front())); nn.propagate(); if (derivatives) @@ -1430,22 +1436,28 @@ void Mode::calculateAtomicNeuralNetworks(Structure& structure, } else if (nnpType == NNPType::HDNNP_4G) { - for (vector::iterator it = structure.atoms.begin(); - it != structure.atoms.end(); ++it) + if (id == "elec") + { + for (auto& a : structure.atoms) + { + NeuralNetwork& nn = elements.at(a.element) + .neuralNetworks.at(id); + nn.setInput(&((a.G).front())); + nn.propagate(); + nn.getOutput(&(a.chi)); + log << strpr("Atom %5zu (%2s) chi: %16.8E\n", + a.index, elementMap[a.element].c_str(), a.chi); + } + } + else if (id == "short") { - NeuralNetwork& nn = elements.at(it->element) - .neuralNetworks.at("elec"); - nn.setInput(&((it->G).front())); - nn.propagate(); - nn.getOutput(&(it->chi)); - log << strpr("Atom %5zu (%2s) chi: %16.8E\n", - it->index, elementMap[it->element].c_str(), it->chi); // TODO + throw runtime_error("ERROR: Here ends code for 4G-HDNNPs\n"); } - throw runtime_error("ERROR: Here ends code for 4G-HDNNPs\n"); } else if (nnpType == NNPType::HDNNP_Q) { + // Ignore ID, both NNs are computed here. for (vector::iterator it = structure.atoms.begin(); it != structure.atoms.end(); ++it) { @@ -1496,12 +1508,18 @@ void Mode::chargeEquilibration(Structure& structure) const for (size_t j = 0; j < numElements; ++j) { double const jSigma = elements.at(j).getQsigma(); - gamma(i, j) = sqrt(iSigma * iSigma + jSigma * jSigma); + if (i == j) gamma(i, j) = sqrt(M_PI) * iSigma; + else gamma(i, j) = sqrt(2.0 * (iSigma * iSigma + + jSigma * jSigma)); } } s.fillChargeEquilibrationMatrix(hardness, gamma); + cout << s.A << endl; + + throw runtime_error("ERROR: Here ends code for 4G-HDNNPs\n"); + return; } diff --git a/src/libnnp/Mode.h b/src/libnnp/Mode.h index 3854b0e04..85c7f836b 100644 --- a/src/libnnp/Mode.h +++ b/src/libnnp/Mode.h @@ -311,13 +311,13 @@ class Mode * @param[in] derivatives If `true` calculate also derivatives of neural * networks with respect to input layer neurons * (required for force calculation). - * - * This internally calls calculateAtomicNeuralNetwork with appropriate - * neural network identifiers depending on the NNP type. + * @param[in] id Neural network ID to use. If empty, the first entry + * nnk.front() is used. */ void calculateAtomicNeuralNetworks( - Structure& structure, - bool const derivatives); + Structure& structure, + bool const derivatives, + std::string id = ""); /** Perform global charge equilibration method. * * @param[in] structure Input structure. diff --git a/src/libnnp/Prediction.cpp b/src/libnnp/Prediction.cpp index fd95aac1a..b5b8c2dcc 100644 --- a/src/libnnp/Prediction.cpp +++ b/src/libnnp/Prediction.cpp @@ -72,6 +72,11 @@ void Prediction::predict() calculateSymmetryFunctionGroups(structure, true); #endif calculateAtomicNeuralNetworks(structure, true); + if (nnpType == NNPType::HDNNP_4G) + { + chargeEquilibration(structure); + calculateAtomicNeuralNetworks(structure, true, "short"); + } calculateEnergy(structure); if (nnpType == NNPType::HDNNP_4G || nnpType == NNPType::HDNNP_Q) calculateCharge(structure); diff --git a/src/libnnp/Structure.cpp b/src/libnnp/Structure.cpp index a7dcaa62e..7ff2df6eb 100644 --- a/src/libnnp/Structure.cpp +++ b/src/libnnp/Structure.cpp @@ -17,7 +17,7 @@ #include "Structure.h" #include "utility.h" #include // std::max -#include // fabs +#include // fabs, erf #include // atof #include // std::numeric_limits #include // std::runtime_error @@ -437,19 +437,44 @@ void Structure::fillChargeEquilibrationMatrix(VectorXd hardness, MatrixXd gamma) { A.resize(numAtoms + 1, numAtoms + 1); + A.setZero(); - for (size_t i = 0; i < numAtoms; ++i) + if (isPeriodic) { - Atom const& ai = atoms.at(i); - for (size_t j = 0; j < numAtoms; ++j) + for (size_t i = 0; i < numAtoms; ++i) { - - if (ai.isNeighbor(j)) + Atom const& ai = atoms.at(i); + for (size_t j = i; j < numAtoms; ++j) { + if (ai.isNeighbor(j)) + { + + } } } } + else + { + for (size_t i = 0; i < numAtoms; ++i) + { + Atom const& ai = atoms.at(i); + size_t const ei = ai.element; + A(i, i) = hardness(ei) + 1.0 / gamma(ei, ei); + for (size_t j = i + 1; j < numAtoms; ++j) + { + Atom const& aj = atoms.at(j); + size_t const ej = aj.element; + double const rij = (ai.r - aj.r).norm(); + A(i, j) = erf(rij / gamma(ei, ej)) / rij; + A(j, i) = A(i, j); + } + } + } + + A.col(numAtoms).setOnes(); + A.row(numAtoms).setOnes(); + A(numAtoms, numAtoms) = 0.0; return; } From 31ff47e60460c66d01cd9dee80ca43a69ae2d4b9 Mon Sep 17 00:00:00 2001 From: Andreas Singraber Date: Wed, 20 Jan 2021 10:27:24 +0100 Subject: [PATCH 17/27] Fixed makefiles, now include Eigen --- src/libnnpif/makefile | 16 ++++++++++++---- src/pynnp/makefile | 25 +++++++++++++++++++++---- src/pynnp/setup-test.py | 7 ++++--- src/pynnp/setup.py | 7 ++++--- test/cpp/makefile | 2 +- 5 files changed, 42 insertions(+), 15 deletions(-) diff --git a/src/libnnpif/makefile b/src/libnnpif/makefile index 2190c257b..03337f973 100644 --- a/src/libnnpif/makefile +++ b/src/libnnpif/makefile @@ -88,17 +88,21 @@ OBJ=$(SRC:.cpp=.o) ############################################################################### # RULES ############################################################################### -.PHONY: all headers clean rebuild +.PHONY: all headers lammps-mf clean rebuild ifeq ($(MODE), shared) -all: headers $(LIB).so +all: headers lammps-mf $(LIB).so else -all: headers $(LIB).a +all: headers lammps-mf $(LIB).a endif headers: cp $(HEADERS) $(PROJECT_INCLUDE) +lammps-mf: + @sed -i.bak -E "s,(nnp_SYSINC =).*,\1 $(OPTIONS) -I$(PROJECT_EIGEN)," LAMMPS/Makefile.lammps + @rm LAMMPS/Makefile.lammps.bak + $(LIB).so: CFLAGS+= -fPIC $(LIB).so: $(OBJ) $(MPICC) $(CFLAGS) $(DEBUG) $(OPTIONS) -o $@ $+ -shared @@ -111,7 +115,7 @@ $(LIB).a: $(OBJ) %.o: %.cpp $(MPICC) $(CFLAGS) $(DEBUG) $(INCLUDES) $(OPTIONS) -o $@ -c $< -clean: clean-headers +clean: clean-headers clean-lammps-mf $(RM) $(OBJ) $(RM) $(OBJ:.o=.gcno) $(OBJ:.o=.gcda) $(LIB).so $(LIB).a $(RM) $(PROJECT_LIB)/$(LIB).so $(PROJECT_LIB)/$(LIB).a @@ -119,4 +123,8 @@ clean: clean-headers clean-headers: cd $(PROJECT_INCLUDE) && $(RM) $(notdir $(HEADERS)) +clean-lammps-mf: + @sed -i.bak -E "s,(nnp_SYSINC =).*,\1," LAMMPS/Makefile.lammps + @rm LAMMPS/Makefile.lammps.bak + rebuild: clean all diff --git a/src/pynnp/makefile b/src/pynnp/makefile index 9201686b4..d54e55a71 100644 --- a/src/pynnp/makefile +++ b/src/pynnp/makefile @@ -12,6 +12,9 @@ PROJECT_LIB=$(PROJECT_DIR)/lib ############################################################################### # GENERAL SETTINGS ############################################################################### +# Default compiler, may be overridden by master makefile or command line. +COMP=gnu + # Default build mode, may be overridden command line. # Possible modes are "shared" and "test". MODE=shared @@ -20,24 +23,38 @@ ifeq ($(MODE), static) override MODE=shared endif +# Include global (project-wide) settings. +include $(PROJECT_DIR)/src/makefile.$(COMP) ############################################################################### # RULES ############################################################################### -.PHONY: all clean +.PHONY: all setup-py clean-setup-py clean ifeq ($(MODE), shared) -all: +all: setup-py python3 setup.py build_ext --inplace cp pynnp*.so $(PROJECT_LIB) else -all: +all: setup-py python3 setup-test.py build_ext --inplace --define CYTHON_TRACE cp pynnp*.so $(PROJECT_LIB) endif -clean: +setup-py: + @sed -i.bak -E "s,(includes =).*,\1 [\"$(PROJECT_EIGEN)\"]," setup.py + @rm setup.py.bak + @sed -i.bak -E "s,(includes =).*,\1 [\"$(PROJECT_EIGEN)\"]," setup-test.py + @rm setup-test.py.bak + +clean: clean-setup-py $(RM) pynnp.cpp pynnp*.so $(RM) -r build $(RM) $(PROJECT_LIB)/pynnp*.so $(RM) ./*.html + +clean-setup-py: + @sed -i.bak -E "s,(includes =).*,\1 []," setup.py + @rm setup.py.bak + @sed -i.bak -E "s,(includes =).*,\1 []," setup-test.py + @rm setup-test.py.bak diff --git a/src/pynnp/setup-test.py b/src/pynnp/setup-test.py index 09c4d9b36..fbba9b123 100644 --- a/src/pynnp/setup-test.py +++ b/src/pynnp/setup-test.py @@ -3,9 +3,10 @@ from Cython.Build import cythonize import glob -include_dir = "../libnnp/" +sources_dir = "../libnnp/" +includes = [] sources = ["pynnp.pyx"] -sources += glob.glob(include_dir + "*.cpp") +sources += glob.glob(sources_dir + "*.cpp") compile_options = ["-std=c++11"] #, "-fopenmp"] link_options = [] #"-fopenmp"] @@ -13,7 +14,7 @@ sources, extra_compile_args=compile_options, extra_link_args=link_options, - include_dirs=[include_dir], + include_dirs=[sources_dir]+includes, language="c++")] setup( diff --git a/src/pynnp/setup.py b/src/pynnp/setup.py index 5f8b36a62..343a81e99 100644 --- a/src/pynnp/setup.py +++ b/src/pynnp/setup.py @@ -3,9 +3,10 @@ from Cython.Build import cythonize import glob -include_dir = "../libnnp/" +sources_dir = "../libnnp/" +includes = [] sources = ["pynnp.pyx"] -sources += glob.glob(include_dir + "*.cpp") +sources += glob.glob(sources_dir + "*.cpp") compile_options = ["-std=c++11"] #, "-fopenmp"] link_options = [] #"-fopenmp"] @@ -13,7 +14,7 @@ sources, extra_compile_args=compile_options, extra_link_args=link_options, - include_dirs=[include_dir], + include_dirs=[sources_dir]+includes, language="c++")] setup( diff --git a/test/cpp/makefile b/test/cpp/makefile index 19ede6c75..674217755 100644 --- a/test/cpp/makefile +++ b/test/cpp/makefile @@ -34,7 +34,7 @@ OPTIONS+=$(PROJECT_OPTIONS) DEBUG=$(PROJECT_DEBUG) $(PROJECT_TEST) # Extra include paths for compiling. -INCLUDES=-I./ -I$(PROJECT_DIR)/src/libnnp -I$(PROJECT_DIR)/src/libnnptrain +INCLUDES=-I./ -I$(PROJECT_DIR)/src/libnnp -I$(PROJECT_DIR)/src/libnnptrain -I$(PROJECT_EIGEN) # Extra flags for linking. LDFLAGS=$(PROJECT_LIB)/libnnp.a $(PROJECT_LIB)/libnnptrain.a -lboost_system -lboost_unit_test_framework -lboost_filesystem -lpthread From 96592f97636c53d5a81ef583465d8bedfe5174dd Mon Sep 17 00:00:00 2001 From: Andreas Singraber Date: Wed, 20 Jan 2021 13:05:49 +0100 Subject: [PATCH 18/27] Linear solve seems to work (non-periodic case) --- src/application/makefile | 4 ++-- src/libnnp/Mode.cpp | 16 ++++++++++++++-- src/libnnp/Mode.h | 2 +- src/libnnp/Structure.cpp | 19 ++++++++++++++++--- src/libnnp/Structure.h | 4 +++- 5 files changed, 36 insertions(+), 9 deletions(-) diff --git a/src/application/makefile b/src/application/makefile index 2bd3faa05..662edb1e5 100644 --- a/src/application/makefile +++ b/src/application/makefile @@ -74,9 +74,9 @@ all: $(APP_CORE) $(APP_TRAIN) # Applications which require only libnnp: $(APP_CORE): INCLUDES=-I./ -I$(PROJECT_INCLUDE)/ -I$(PROJECT_EIGEN) ifeq ($(MODE), shared) -$(APP_CORE): LDFLAGS=-L$(PROJECT_LIB) -lnnp +$(APP_CORE): LDFLAGS=-L$(PROJECT_LIB) -lnnp $(PROJECT_LDFLAGS_BLAS) else -$(APP_CORE): LDFLAGS=$(PROJECT_LIB)/libnnp.a +$(APP_CORE): LDFLAGS=$(PROJECT_LIB)/libnnp.a $(PROJECT_LDFLAGS_BLAS) endif $(APP_CORE): $(CC) $(CFLAGS) $(DEBUG) $(INCLUDES) $(OPTIONS) -o $@.o -c $@.cpp diff --git a/src/libnnp/Mode.cpp b/src/libnnp/Mode.cpp index e35f0bf57..50691c981 100644 --- a/src/libnnp/Mode.cpp +++ b/src/libnnp/Mode.cpp @@ -1494,7 +1494,8 @@ void Mode::calculateAtomicNeuralNetworks(Structure& structure, return; } -void Mode::chargeEquilibration(Structure& structure) const +// TODO: Make this const? +void Mode::chargeEquilibration(Structure& structure) { Structure& s = structure; @@ -1514,9 +1515,20 @@ void Mode::chargeEquilibration(Structure& structure) const } } - s.fillChargeEquilibrationMatrix(hardness, gamma); + double const error = s.fillChargeEquilibrationMatrix(hardness, gamma); + cout << "A: " << endl; cout << s.A << endl; + log << strpr("Solve relative error: %16.8E\n", error); + + for (auto const& a : structure.atoms) + { + log << strpr("Atom %5zu (%2s) q: %16.8E\n", + a.index, elementMap[a.element].c_str(), a.charge); + structure.charge += a.charge; + } + log << strpr("Total charge: %16.8E (ref: %16.8E)\n", + structure.charge, structure.chargeRef); throw runtime_error("ERROR: Here ends code for 4G-HDNNPs\n"); diff --git a/src/libnnp/Mode.h b/src/libnnp/Mode.h index 85c7f836b..306f081da 100644 --- a/src/libnnp/Mode.h +++ b/src/libnnp/Mode.h @@ -322,7 +322,7 @@ class Mode * * @param[in] structure Input structure. */ - void chargeEquilibration(Structure& structure) const; + void chargeEquilibration(Structure& structure); /** Calculate potential energy for a given structure. * * @param[in] structure Input structure. diff --git a/src/libnnp/Structure.cpp b/src/libnnp/Structure.cpp index 7ff2df6eb..432a3f5b6 100644 --- a/src/libnnp/Structure.cpp +++ b/src/libnnp/Structure.cpp @@ -16,6 +16,7 @@ #include "Structure.h" #include "utility.h" +#include #include // std::max #include // fabs, erf #include // atof @@ -433,11 +434,12 @@ void Structure::calculateVolume() return; } -void Structure::fillChargeEquilibrationMatrix(VectorXd hardness, - MatrixXd gamma) +double Structure::fillChargeEquilibrationMatrix(VectorXd hardness, + MatrixXd gamma) { A.resize(numAtoms + 1, numAtoms + 1); A.setZero(); + VectorXd b(numAtoms + 1); if (isPeriodic) { @@ -461,6 +463,7 @@ void Structure::fillChargeEquilibrationMatrix(VectorXd hardness, Atom const& ai = atoms.at(i); size_t const ei = ai.element; A(i, i) = hardness(ei) + 1.0 / gamma(ei, ei); + b(i) = -ai.chi; for (size_t j = i + 1; j < numAtoms; ++j) { Atom const& aj = atoms.at(j); @@ -475,8 +478,18 @@ void Structure::fillChargeEquilibrationMatrix(VectorXd hardness, A.col(numAtoms).setOnes(); A.row(numAtoms).setOnes(); A(numAtoms, numAtoms) = 0.0; + b(numAtoms) = chargeRef; - return; + VectorXd const Q = A.colPivHouseholderQr().solve(b); + + for (size_t i = 0; i < numAtoms; ++i) + { + atoms.at(i).charge = Q(i); + } + lambda = Q(numAtoms); + double error = (A * Q - b).norm() / b.norm(); + + return error; } void Structure::remap(Atom& atom) diff --git a/src/libnnp/Structure.h b/src/libnnp/Structure.h index 8d1a5eedf..01cc2e7cc 100644 --- a/src/libnnp/Structure.h +++ b/src/libnnp/Structure.h @@ -83,6 +83,8 @@ struct Structure double chargeRef; /// Simulation box volume. double volume; + /// Lagrange multiplier used for charge equilibration. + double lambda; /// Sample type (training or test set). SampleType sampleType; /// Structure comment. @@ -205,7 +207,7 @@ struct Structure * @param[in] hardness Vector containing the hardness of all elements. * @param[in] gamma Matrix of all sigma combinations for all elements. */ - void fillChargeEquilibrationMatrix( + double fillChargeEquilibrationMatrix( Eigen::VectorXd hardness, Eigen::MatrixXd gamma); /** Translate atom back into box if outside. From c16521e92e906ef4f45f86aafc36cbd5fbf67a7a Mon Sep 17 00:00:00 2001 From: Andreas Singraber Date: Wed, 20 Jan 2021 14:19:59 +0100 Subject: [PATCH 19/27] Fixed build process, added electrostatic energy --- src/interface/makefile | 3 ++- src/libnnp/Mode.cpp | 2 ++ src/libnnp/Structure.cpp | 5 +++++ src/libnnp/Structure.h | 7 +++++++ test/cpp/makefile | 2 +- 5 files changed, 17 insertions(+), 2 deletions(-) diff --git a/src/interface/makefile b/src/interface/makefile index c2c4e15dc..eb1bb51e3 100644 --- a/src/interface/makefile +++ b/src/interface/makefile @@ -45,10 +45,11 @@ lammps-nnp: tar -xzf $(LAMMPS_VERSION).tar.gz && mv lammps-$(LAMMPS_VERSION) lammps-nnp ln -s $(PROJECT_DIR)/../../ lammps-nnp/lib/nnp cp -r ./LAMMPS/src/USER-NNP lammps-nnp/src/ + sed -i -E "s,(PKG_LIB .*lnnp)(.*),\1 $(PROJECT_LDFLAGS_BLAS)\2," lammps-nnp/src/USER-NNP/Install.sh sed -i "s/^CC .*$$/CC = $(PROJECT_MPICC)/" lammps-nnp/src/MAKE/Makefile.mpi sed -i "s/^CCFLAGS .*$$/CCFLAGS = $(PROJECT_CFLAGS) $(PROJECT_CFLAGS_MPI)/" lammps-nnp/src/MAKE/Makefile.mpi sed -i "s/^LINK .*$$/LINK = $(PROJECT_MPICC)/" lammps-nnp/src/MAKE/Makefile.mpi - sed -i "s/^LINKFLAGS .*$$/LINKFLAGS = $(PROJECT_CFLAGS) $(PROJECT_CFLAGS_MPI)/" lammps-nnp/src/MAKE/Makefile.mpi + sed -i "s/^LINKFLAGS .*$$/LINKFLAGS = $(PROJECT_CFLAGS) $(PROJECT_CFLAGS_MPI) $(PROJECT_LDFLAGS_BLAS)/" lammps-nnp/src/MAKE/Makefile.mpi if [ "$(MODE)" = "test" ]; then \ sed -i "/^CCFLAGS =/ s/$$/ $(PROJECT_DEBUG) $(PROJECT_TEST)/" lammps-nnp/src/MAKE/Makefile.mpi; \ sed -i "/^LINKFLAGS =/ s/$$/ $(PROJECT_DEBUG) $(PROJECT_TEST)/" lammps-nnp/src/MAKE/Makefile.mpi; \ diff --git a/src/libnnp/Mode.cpp b/src/libnnp/Mode.cpp index 50691c981..c2b03e8b5 100644 --- a/src/libnnp/Mode.cpp +++ b/src/libnnp/Mode.cpp @@ -1530,6 +1530,8 @@ void Mode::chargeEquilibration(Structure& structure) log << strpr("Total charge: %16.8E (ref: %16.8E)\n", structure.charge, structure.chargeRef); + log << strpr("Electrostatic energy: %16.8E\n", structure.energyElec); + throw runtime_error("ERROR: Here ends code for 4G-HDNNPs\n"); return; diff --git a/src/libnnp/Structure.cpp b/src/libnnp/Structure.cpp index 432a3f5b6..2552acc7c 100644 --- a/src/libnnp/Structure.cpp +++ b/src/libnnp/Structure.cpp @@ -41,6 +41,8 @@ Structure::Structure() : numElementsPresent (0 ), energy (0.0 ), energyRef (0.0 ), + energyShort (0.0 ), + energyElec (0.0 ), charge (0.0 ), chargeRef (0.0 ), volume (0.0 ), @@ -489,6 +491,9 @@ double Structure::fillChargeEquilibrationMatrix(VectorXd hardness, lambda = Q(numAtoms); double error = (A * Q - b).norm() / b.norm(); + energyElec = 0.5 * Q.head(numAtoms).transpose() + * A.topLeftCorner(numAtoms, numAtoms) * Q.head(numAtoms); + return error; } diff --git a/src/libnnp/Structure.h b/src/libnnp/Structure.h index 01cc2e7cc..c986bf00f 100644 --- a/src/libnnp/Structure.h +++ b/src/libnnp/Structure.h @@ -77,12 +77,19 @@ struct Structure double energy; /// Reference potential energy. double energyRef; + // TODO: MPI_Pack + /// Short-range part of the potential energy predicted by NNP. + double energyShort; + // TODO: MPI_Pack + /// Electrostatics part of the potential energy predicted by NNP. + double energyElec; /// Charge determined by neural network potential. double charge; /// Reference charge. double chargeRef; /// Simulation box volume. double volume; + // TODO: MPI_Pack /// Lagrange multiplier used for charge equilibration. double lambda; /// Sample type (training or test set). diff --git a/test/cpp/makefile b/test/cpp/makefile index 674217755..64f65e73a 100644 --- a/test/cpp/makefile +++ b/test/cpp/makefile @@ -37,7 +37,7 @@ DEBUG=$(PROJECT_DEBUG) $(PROJECT_TEST) INCLUDES=-I./ -I$(PROJECT_DIR)/src/libnnp -I$(PROJECT_DIR)/src/libnnptrain -I$(PROJECT_EIGEN) # Extra flags for linking. -LDFLAGS=$(PROJECT_LIB)/libnnp.a $(PROJECT_LIB)/libnnptrain.a -lboost_system -lboost_unit_test_framework -lboost_filesystem -lpthread +LDFLAGS=$(PROJECT_LIB)/libnnp.a $(PROJECT_LIB)/libnnptrain.a $(PROJECT_LDFLAGS_BLAS) -lboost_system -lboost_unit_test_framework -lboost_filesystem -lpthread ############################################################################### From 526982d4a22b3520e841ac95d3c2cfb9fb3dc337 Mon Sep 17 00:00:00 2001 From: Andreas Singraber Date: Wed, 20 Jan 2021 17:27:33 +0100 Subject: [PATCH 20/27] Started with periodic case, k-space missing --- src/libnnp/Mode.cpp | 53 ++++++++++++++++++++++++++++++++-------- src/libnnp/Structure.cpp | 25 +++++++++++++------ src/libnnp/Structure.h | 15 +++++++++--- 3 files changed, 72 insertions(+), 21 deletions(-) diff --git a/src/libnnp/Mode.cpp b/src/libnnp/Mode.cpp index c2b03e8b5..2bb30aae1 100644 --- a/src/libnnp/Mode.cpp +++ b/src/libnnp/Mode.cpp @@ -1451,8 +1451,23 @@ void Mode::calculateAtomicNeuralNetworks(Structure& structure, } else if (id == "short") { - // TODO - throw runtime_error("ERROR: Here ends code for 4G-HDNNPs\n"); + for (auto& a : structure.atoms) + { + NeuralNetwork& nn = elements.at(a.element) + .neuralNetworks.at(id); + nn.setInput(&((a.G).front())); + // TODO: This part should simplify with improved NN class. + for (size_t i = 0; i < a.G.size(); ++i) + { + nn.setInput(i, a.G.at(i)); + } + // Set additional charge neuron. + nn.setInput(a.G.size(), a.charge); + nn.propagate(); + nn.getOutput(&(a.energy)); + log << strpr("Atom %5zu (%2s) energy: %16.8E\n", + a.index, elementMap[a.element].c_str(), a.energy); + } } } else if (nnpType == NNPType::HDNNP_Q) @@ -1501,7 +1516,7 @@ void Mode::chargeEquilibration(Structure& structure) // Prepare hardness vector and precalculate gamma(i, j). VectorXd hardness(numElements); - MatrixXd gamma(numElements, numElements); + MatrixXd siggam(numElements, numElements); for (size_t i = 0; i < numElements; ++i) { hardness(i) = elements.at(i).getHardness(); @@ -1509,13 +1524,13 @@ void Mode::chargeEquilibration(Structure& structure) for (size_t j = 0; j < numElements; ++j) { double const jSigma = elements.at(j).getQsigma(); - if (i == j) gamma(i, j) = sqrt(M_PI) * iSigma; - else gamma(i, j) = sqrt(2.0 * (iSigma * iSigma + if (i == j) siggam(i, j) = sqrt(M_PI) * iSigma; + else siggam(i, j) = sqrt(2.0 * (iSigma * iSigma + jSigma * jSigma)); } } - double const error = s.fillChargeEquilibrationMatrix(hardness, gamma); + double const error = s.calculateElectrostaticEnergy(hardness, siggam); cout << "A: " << endl; cout << s.A << endl; @@ -1532,8 +1547,6 @@ void Mode::chargeEquilibration(Structure& structure) log << strpr("Electrostatic energy: %16.8E\n", structure.energyElec); - throw runtime_error("ERROR: Here ends code for 4G-HDNNPs\n"); - return; } @@ -1544,8 +1557,21 @@ void Mode::calculateEnergy(Structure& structure) const for (vector::iterator it = structure.atoms.begin(); it != structure.atoms.end(); ++it) { - structure.energy += it->energy; + structure.energyShort += it->energy; } + structure.energy = structure.energyShort + structure.energyElec; + + cout << strpr("Electrostatic energy: %24.16E\n", structure.energyElec); + cout << strpr("Short-range energy: %24.16E\n", structure.energyShort); + cout << strpr("Sum energy: %24.16E\n", structure.energy); + cout << strpr("Offset energy: %24.16E\n", getEnergyOffset(structure)); + cout << "---------------------\n"; + cout << strpr("Total energy: %24.16E\n", structure.energy + getEnergyOffset(structure)); + cout << strpr("Reference energy: %24.16E\n", structure.energyRef + getEnergyOffset(structure)); + cout << "---------------------\n"; + cout << "without offset: \n"; + cout << strpr("Total energy: %24.16E\n", structure.energy); + cout << strpr("Reference energy: %24.16E\n", structure.energyRef); return; } @@ -1560,6 +1586,12 @@ void Mode::calculateCharge(Structure& structure) const structure.charge += it->charge; } + cout << "---------------------\n"; + cout << strpr("Total charge: %24.16E\n", structure.charge); + cout << strpr("Reference charge: %24.16E\n", structure.chargeRef); + + //throw runtime_error("ERROR: Here ends code for 4G-HDNNPs\n"); + return; } @@ -1567,7 +1599,8 @@ void Mode::calculateForces(Structure& structure) const { if (nnpType != NNPType::HDNNP_2G) { - throw runtime_error("ERROR: Forces are not yet implemented.\n"); + cout << "WARNING: Forces are not yet implemented.\n"; + return; } Atom* ai = NULL; // Loop over all atoms, center atom i (ai). diff --git a/src/libnnp/Structure.cpp b/src/libnnp/Structure.cpp index 2552acc7c..76601b6b0 100644 --- a/src/libnnp/Structure.cpp +++ b/src/libnnp/Structure.cpp @@ -436,25 +436,36 @@ void Structure::calculateVolume() return; } -double Structure::fillChargeEquilibrationMatrix(VectorXd hardness, - MatrixXd gamma) +double Structure::calculateElectrostaticEnergy(VectorXd hardness, + MatrixXd siggam) { A.resize(numAtoms + 1, numAtoms + 1); A.setZero(); VectorXd b(numAtoms + 1); + // TODO: Precompute eta!! + double const sqrt2eta = 1.0; + if (isPeriodic) { for (size_t i = 0; i < numAtoms; ++i) { Atom const& ai = atoms.at(i); - for (size_t j = i; j < numAtoms; ++j) + size_t const ei = ai.element; + A(i, i) = hardness(ei) + 1.0 / siggam(ei, ei); + b(i) = -ai.chi; + for (size_t j = i + 1; j < numAtoms; ++j) { - + // TODO: Ewald in k-space. + Atom const& aj = atoms.at(j); + size_t const ej = aj.element; + double const rij = (ai.r - aj.r).norm(); if (ai.isNeighbor(j)) { - + A(i, j) += (erfc(rij / sqrt2eta) + - erfc(rij / siggam(ei, ej))) / rij; } + A(j, i) = A(i, j); } } } @@ -464,14 +475,14 @@ double Structure::fillChargeEquilibrationMatrix(VectorXd hardness, { Atom const& ai = atoms.at(i); size_t const ei = ai.element; - A(i, i) = hardness(ei) + 1.0 / gamma(ei, ei); + A(i, i) = hardness(ei) + 1.0 / siggam(ei, ei); b(i) = -ai.chi; for (size_t j = i + 1; j < numAtoms; ++j) { Atom const& aj = atoms.at(j); size_t const ej = aj.element; double const rij = (ai.r - aj.r).norm(); - A(i, j) = erf(rij / gamma(ei, ej)) / rij; + A(i, j) = erf(rij / siggam(ei, ej)) / rij; A(j, i) = A(i, j); } } diff --git a/src/libnnp/Structure.h b/src/libnnp/Structure.h index c986bf00f..c10e8f523 100644 --- a/src/libnnp/Structure.h +++ b/src/libnnp/Structure.h @@ -209,14 +209,21 @@ struct Structure /** Calculate volume from box vectors. */ void calculateVolume(); - /** Fill charge equilibration matrix. + /** Compute electrostatic energy with global charge equilibration. * * @param[in] hardness Vector containing the hardness of all elements. - * @param[in] gamma Matrix of all sigma combinations for all elements. + * @param[in] siggam Matrix combining sigma and gamma for all elements, + * including some prefactors. + * @f$ \text{siggam}_{ij} = + * \begin{cases} + * \sqrt{\pi} \sigma_i, & \text{for } i = j \\ + * \sqrt{2} \gamma_{ij} = \sqrt{2 (\sigma_i^2 + * + \sigma_j^2)}, & \text{for } i \neq j + * \end{cases} @f$ */ - double fillChargeEquilibrationMatrix( + double calculateElectrostaticEnergy( Eigen::VectorXd hardness, - Eigen::MatrixXd gamma); + Eigen::MatrixXd siggam); /** Translate atom back into box if outside. * * @param[in,out] atom Atom to be remapped. From b0550b9a9ddbc86b331e6cac330f43496474ae4b Mon Sep 17 00:00:00 2001 From: Andreas Singraber Date: Fri, 22 Jan 2021 11:34:38 +0100 Subject: [PATCH 21/27] Extra branch for Q-HDNNP development starts here --- examples/nnp-train/H2O_RPBE-D3/input.nn | 7 +++++++ src/libnnp/Mode.cpp | 22 +++++++++++----------- src/libnnptrain/Training.cpp | 2 +- 3 files changed, 19 insertions(+), 12 deletions(-) diff --git a/examples/nnp-train/H2O_RPBE-D3/input.nn b/examples/nnp-train/H2O_RPBE-D3/input.nn index b2666eecd..2df637f9c 100644 --- a/examples/nnp-train/H2O_RPBE-D3/input.nn +++ b/examples/nnp-train/H2O_RPBE-D3/input.nn @@ -7,6 +7,13 @@ conv_energy 8.5167544626563699E+02 conv_length 2.2798325235535355E+01 ############################################################################### +nnp_type Q-HDNNP +global_hidden_layers_electrostatic 2 +global_nodes_electrostatic 25 25 +global_activation_electrostatic t t l +charge_fraction 1.0 +task_batch_size_charge 1 +write_traincharges 1 ############################################################################### # GENERAL NNP SETTINGS ############################################################################### diff --git a/src/libnnp/Mode.cpp b/src/libnnp/Mode.cpp index 2bb30aae1..28215782a 100644 --- a/src/libnnp/Mode.cpp +++ b/src/libnnp/Mode.cpp @@ -1561,17 +1561,17 @@ void Mode::calculateEnergy(Structure& structure) const } structure.energy = structure.energyShort + structure.energyElec; - cout << strpr("Electrostatic energy: %24.16E\n", structure.energyElec); - cout << strpr("Short-range energy: %24.16E\n", structure.energyShort); - cout << strpr("Sum energy: %24.16E\n", structure.energy); - cout << strpr("Offset energy: %24.16E\n", getEnergyOffset(structure)); - cout << "---------------------\n"; - cout << strpr("Total energy: %24.16E\n", structure.energy + getEnergyOffset(structure)); - cout << strpr("Reference energy: %24.16E\n", structure.energyRef + getEnergyOffset(structure)); - cout << "---------------------\n"; - cout << "without offset: \n"; - cout << strpr("Total energy: %24.16E\n", structure.energy); - cout << strpr("Reference energy: %24.16E\n", structure.energyRef); + //cout << strpr("Electrostatic energy: %24.16E\n", structure.energyElec); + //cout << strpr("Short-range energy: %24.16E\n", structure.energyShort); + //cout << strpr("Sum energy: %24.16E\n", structure.energy); + //cout << strpr("Offset energy: %24.16E\n", getEnergyOffset(structure)); + //cout << "---------------------\n"; + //cout << strpr("Total energy: %24.16E\n", structure.energy + getEnergyOffset(structure)); + //cout << strpr("Reference energy: %24.16E\n", structure.energyRef + getEnergyOffset(structure)); + //cout << "---------------------\n"; + //cout << "without offset: \n"; + //cout << strpr("Total energy: %24.16E\n", structure.energy); + //cout << strpr("Reference energy: %24.16E\n", structure.energyRef); return; } diff --git a/src/libnnptrain/Training.cpp b/src/libnnptrain/Training.cpp index e357fc6a2..b919cf2a1 100644 --- a/src/libnnptrain/Training.cpp +++ b/src/libnnptrain/Training.cpp @@ -2630,7 +2630,7 @@ void Training::collectDGdxia(Atom const& atom, void Training::randomizeNeuralNetworkWeights(string const& id) { - string keywordNW = "nguyen_widrow_weights" + nns.at(id).keywordSuffix; + string keywordNW = "nguyen_widrow_weights" + nns.at(id).keywordSuffix2; double minWeights = atof(settings["weights_min"].c_str()); double maxWeights = atof(settings["weights_max"].c_str()); From 6453793a0af3824a9c90eeecbfa5a50684c4173a Mon Sep 17 00:00:00 2001 From: "Martin P. Bircher" <60005787+mpbircher@users.noreply.github.com> Date: Wed, 27 Jan 2021 15:40:28 +0100 Subject: [PATCH 22/27] Introduced missing code for 2nd stage of Q-HDNNP fit Needs testing (compiles but yields bogus numbers) --- src/libnnp/Atom.cpp | 45 ++++++-- src/libnnp/Mode.cpp | 194 +++++++++++++++++++++++----------- src/libnnptrain/Training.cpp | 197 ++++++++++++++++++++++++++++++----- 3 files changed, 344 insertions(+), 92 deletions(-) diff --git a/src/libnnp/Atom.cpp b/src/libnnp/Atom.cpp index 570690fe2..e32cbcc6e 100644 --- a/src/libnnp/Atom.cpp +++ b/src/libnnp/Atom.cpp @@ -48,21 +48,47 @@ void Atom::collectDGdxia(size_t indexAtom, size_t indexComponent) { dGdxia[i] = 0.0; } - for (size_t i = 0; i < numNeighbors; i++) + + if (useChargeNeuron) { - if (neighbors[i].index == indexAtom) + for (size_t i = 0; i < numNeighbors; i++) { - for (size_t j = 0; j < numSymmetryFunctions; ++j) + if (neighbors[i].index == indexAtom) { - dGdxia[j] += neighbors[i].dGdr[j][indexComponent]; + for (size_t j = 0; j < numSymmetryFunctions; ++j) + { + dGdxia[j] += neighbors[i].dGdr[j][indexComponent]; + dGdxia[numSymmetryFunctions] += dQdG[j] * neighbors[i].dGdr[j][indexComponent]; + } + } + } + if (index == indexAtom) + { + for (size_t i = 0; i < numSymmetryFunctions; ++i) + { + dGdxia[i] += dGdr[i][indexComponent]; + dGdxia[numSymmetryFunctions] += dQdG[i] * dGdr[i][indexComponent]; } } } - if (index == indexAtom) + else { - for (size_t i = 0; i < numSymmetryFunctions; ++i) + for (size_t i = 0; i < numNeighbors; i++) { - dGdxia[i] += dGdr[i][indexComponent]; + if (neighbors[i].index == indexAtom) + { + for (size_t j = 0; j < numSymmetryFunctions; ++j) + { + dGdxia[j] += neighbors[i].dGdr[j][indexComponent]; + } + } + } + if (index == indexAtom) + { + for (size_t i = 0; i < numSymmetryFunctions; ++i) + { + dGdxia[i] += dGdr[i][indexComponent]; + } } } @@ -87,6 +113,8 @@ void Atom::toNormalizedUnits(double convEnergy, double convLength) #endif } // Take care of extra charge neuron. + // Correction in last element of dGdxia is not necessary (sum + // over [0,numSymmetryFunctions) accounts for this). if (useChargeNeuron) dEdG.at(numSymmetryFunctions) *= convEnergy; } @@ -194,7 +222,8 @@ void Atom::allocate(bool all) else dEdG.resize(numSymmetryFunctions, 0.0); dQdG.resize(numSymmetryFunctions, 0.0); #ifdef NNP_FULL_SFD_MEMORY - dGdxia.resize(numSymmetryFunctions, 0.0); + if (useChargeNeuron) dGdxia.resize(numSymmetryFunctions + 1, 0.0); + else dGdxia.resize(numSymmetryFunctions, 0.0); #endif dGdr.resize(numSymmetryFunctions); } diff --git a/src/libnnp/Mode.cpp b/src/libnnp/Mode.cpp index 28215782a..d62723eee 100644 --- a/src/libnnp/Mode.cpp +++ b/src/libnnp/Mode.cpp @@ -1597,75 +1597,151 @@ void Mode::calculateCharge(Structure& structure) const void Mode::calculateForces(Structure& structure) const { - if (nnpType != NNPType::HDNNP_2G) + if (nnpType == NNPType::HDNNP_2G) { - cout << "WARNING: Forces are not yet implemented.\n"; - return; - } - Atom* ai = NULL; - // Loop over all atoms, center atom i (ai). + Atom* ai = NULL; + // Loop over all atoms, center atom i (ai). #ifdef _OPENMP - #pragma omp parallel for private(ai) + #pragma omp parallel for private(ai) #endif - for (size_t i = 0; i < structure.atoms.size(); ++i) + for (size_t i = 0; i < structure.atoms.size(); ++i) + { + // Set pointer to atom. + ai = &(structure.atoms.at(i)); + + // Reset forces. + ai->f[0] = 0.0; + ai->f[1] = 0.0; + ai->f[2] = 0.0; + + // First add force contributions from atom i itself (gradient of + // atomic energy E_i). + for (size_t j = 0; j < ai->numSymmetryFunctions; ++j) + { + ai->f -= ai->dEdG.at(j) * ai->dGdr.at(j); + } + + // Now loop over all neighbor atoms j of atom i. These may hold + // non-zero derivatives of their symmetry functions with respect to + // atom i's coordinates. Some atoms may appear multiple times in the + // neighbor list because of periodic boundary conditions. To avoid + // that the same contributions are added multiple times use the + // "unique neighbor" list (but skip the first entry, this is always + // atom i itself). + for (vector::const_iterator it = + ai->neighborsUnique.begin() + 1; + it != ai->neighborsUnique.end(); ++it) + { + // Define shortcut for atom j (aj). + Atom& aj = structure.atoms.at(*it); +#ifndef NNP_FULL_SFD_MEMORY + vector > const& tableFull + = elements.at(aj.element).getSymmetryFunctionTable(); +#endif + // Loop over atom j's neighbors (n), atom i should be one of them. + for (vector::const_iterator n = + aj.neighbors.begin(); n != aj.neighbors.end(); ++n) + { + // If atom j's neighbor is atom i add force contributions. + if (n->index == ai->index) + { +#ifndef NNP_FULL_SFD_MEMORY + vector const& table = tableFull.at(n->element); + for (size_t j = 0; j < n->dGdr.size(); ++j) + { + ai->f -= aj.dEdG.at(table.at(j)) * n->dGdr.at(j); + } +#else + for (size_t j = 0; j < aj.numSymmetryFunctions; ++j) + { + ai->f -= aj.dEdG.at(j) * n->dGdr.at(j); + } +#endif + } + } + } + } + return; + } + else if (nnpType == NNPType::HDNNP_Q) { - // Set pointer to atom. - ai = &(structure.atoms.at(i)); - - // Reset forces. - ai->f[0] = 0.0; - ai->f[1] = 0.0; - ai->f[2] = 0.0; - - // First add force contributions from atom i itself (gradient of - // atomic energy E_i). - for (size_t j = 0; j < ai->numSymmetryFunctions; ++j) - { - ai->f -= ai->dEdG.at(j) * ai->dGdr.at(j); - } - - // Now loop over all neighbor atoms j of atom i. These may hold - // non-zero derivatives of their symmetry functions with respect to - // atom i's coordinates. Some atoms may appear multiple times in the - // neighbor list because of periodic boundary conditions. To avoid - // that the same contributions are added multiple times use the - // "unique neighbor" list (but skip the first entry, this is always - // atom i itself). - for (vector::const_iterator it = - ai->neighborsUnique.begin() + 1; - it != ai->neighborsUnique.end(); ++it) - { - // Define shortcut for atom j (aj). - Atom& aj = structure.atoms.at(*it); + Atom* ai = NULL; + // Loop over all atoms, center atom i (ai). +#ifdef _OPENMP + #pragma omp parallel for private(ai) +#endif + for (size_t i = 0; i < structure.atoms.size(); ++i) + { + // Set pointer to atom. + ai = &(structure.atoms.at(i)); + + size_t idQ = ai->numSymmetryFunctions; + + // Reset forces. + ai->f[0] = 0.0; + ai->f[1] = 0.0; + ai->f[2] = 0.0; + + // First add force contributions from atom i itself (gradient of + // atomic energy E_i). + // Formally: \sum_G dE/dG*dG/dR + dE/dQ dQ/dR + // = \sum_G dE/dG*dG/dR + \sum_G dE/dQ dQ/dG dG/dR + // = \sum_G (dE/dG + dE/dQ * dQ/dG) * dG/dR + + for (size_t j = 0; j < idQ; ++j) + { + ai->f -= (ai->dEdG.at(j) + ai->dEdG.at(idQ) * ai->dQdG.at(j)) * ai->dGdr.at(j); + } + + // Now loop over all neighbor atoms j of atom i. These may hold + // non-zero derivatives of their symmetry functions with respect to + // atom i's coordinates. Some atoms may appear multiple times in the + // neighbor list because of periodic boundary conditions. To avoid + // that the same contributions are added multiple times use the + // "unique neighbor" list (but skip the first entry, this is always + // atom i itself). + for (vector::const_iterator it = + ai->neighborsUnique.begin() + 1; + it != ai->neighborsUnique.end(); ++it) + { + // Define shortcut for atom j (aj). + Atom& aj = structure.atoms.at(*it); #ifndef NNP_FULL_SFD_MEMORY - vector > const& tableFull - = elements.at(aj.element).getSymmetryFunctionTable(); + vector > const& tableFull + = elements.at(aj.element).getSymmetryFunctionTable(); #endif - // Loop over atom j's neighbors (n), atom i should be one of them. - for (vector::const_iterator n = - aj.neighbors.begin(); n != aj.neighbors.end(); ++n) - { - // If atom j's neighbor is atom i add force contributions. - if (n->index == ai->index) - { + // Loop over atom j's neighbors (n), atom i should be one of them. + for (vector::const_iterator n = + aj.neighbors.begin(); n != aj.neighbors.end(); ++n) + { + // If atom j's neighbor is atom i add force contributions. + if (n->index == ai->index) + { #ifndef NNP_FULL_SFD_MEMORY - vector const& table = tableFull.at(n->element); - for (size_t j = 0; j < n->dGdr.size(); ++j) - { - ai->f -= aj.dEdG.at(table.at(j)) * n->dGdr.at(j); - } + idQ = aj.numSymmetryFunctions; + vector const& table = tableFull.at(n->element); + for (size_t j = 0; j < n->dGdr.size(); ++j) + { + ai->f -= ( aj.dEdG.at(table.at(j)) + aj.dEdG.at(idQ) * aj.dQdG.at(table.at(j)) ) * n->dGdr.at(j); + } #else - for (size_t j = 0; j < aj.numSymmetryFunctions; ++j) - { - ai->f -= aj.dEdG.at(j) * n->dGdr.at(j); - } + idQ = aj.numSymmetryFunctions - 1; + for (size_t j = 0; j < idQ; ++j) + { + ai->f -= ( aj.dEdG.at(j) + aj.dEdG.at(idQ) * aj.dQdG.at(j) ) * n->dGdr.at(j); + } #endif - } - } - } + } + } + } + } + return; + } + else + { + cout << "WARNING: Forces are not yet implemented.\n"; + return; } - - return; } void Mode::addEnergyOffset(Structure& structure, bool ref) diff --git a/src/libnnptrain/Training.cpp b/src/libnnptrain/Training.cpp index b919cf2a1..ebfe5984a 100644 --- a/src/libnnptrain/Training.cpp +++ b/src/libnnptrain/Training.cpp @@ -412,7 +412,7 @@ void Training::setupTraining() } else { - log << "Only energies will used for training.\n"; + log << "Only energies will be used for training.\n"; } } log << "Training will act on \"" << nns.at(nnId).name @@ -1794,8 +1794,17 @@ void Training::update(string const& property) / (s.numAtoms * pu.errorTrain.at("RMSEpa")); } // Assume stage 2. - else if (nnpType == NNPType::HDNNP_4G || - nnpType == NNPType::HDNNP_Q) + else if (nnpType == NNPType::HDNNP_Q) + { + // First trial: Call standard routine and re-calculate + // charge-NN data, followed by short-NN. + calculateAtomicNeuralNetworks(s, derivatives); + calculateEnergy(s); + currentRmseFraction.at(b) = + fabs(s.energyRef - s.energy) + / (s.numAtoms * pu.errorTrain.at("RMSEpa")); + } + else if (nnpType == NNPType::HDNNP_4G) { // TODO: Reuse already present charge-NN data and // compute only short-NN energy contributions. @@ -1814,8 +1823,18 @@ void Training::update(string const& property) / pu.errorTrain.at("RMSE"); } // Assume stage 2. - else if (nnpType == NNPType::HDNNP_4G || - nnpType == NNPType::HDNNP_Q) + else if (nnpType == NNPType::HDNNP_Q) + { + // First trial: Call standard routine and re-calculate + // charge-NN data, followed by short-NN. + calculateAtomicNeuralNetworks(s, derivatives); + calculateForces(s); + Atom const& a = s.atoms.at(c->a); + currentRmseFraction.at(b) = + fabs(a.fRef[c->c] - a.f[c->c]) + / pu.errorTrain.at("RMSE"); + } + else if (nnpType == NNPType::HDNNP_4G) { // TODO: Reuse already present charge-NN data and // compute only short-NN force contributions. @@ -1962,8 +1981,42 @@ void Training::update(string const& property) } } // Assume stage 2. - else if (nnpType == NNPType::HDNNP_4G || - nnpType == NNPType::HDNNP_Q) + else if (nnpType == NNPType::HDNNP_Q) + { + // Ignore ID, both NNs are computed here. + for (vector::iterator it = s.atoms.begin(); + it != s.atoms.end(); ++it) + { + size_t i = it->element; + NeuralNetwork& nnCharge = elements.at(i).neuralNetworks.at("elec"); + nnCharge.setInput(&((it->G).front())); + nnCharge.propagate(); + nnCharge.getOutput(&(it->charge)); + // Now the short-range NN (have to set input neurons individually). + NeuralNetwork& nnShort = elements.at(i).neuralNetworks.at(nnId); + for (size_t j = 0; j < it->G.size(); ++j) + { + nnShort.setInput(j, it->G.at(j)); + } + // Set additional charge neuron. + nnShort.setInput(it->G.size(), it->charge); + nnShort.propagate(); + nnShort.getOutput(&(it->energy)); + // Compute derivative of output node with respect to all + // neural network connections (weights + biases). + nnShort.calculateDEdc(&(dXdc.at(i).front())); + // Finally sum up Jacobian. + if (updateStrategy == US_ELEMENT) iu = i; + else iu = 0; + for (size_t j = 0; j < dXdc.at(i).size(); ++j) + { + pu.jacobian.at(iu).at(offset.at(i) + j) += + dXdc.at(i).at(j); + } + } + } + // Assume stage 2. + else if (nnpType == NNPType::HDNNP_4G) { // TODO: Lots of stuff. throw runtime_error("ERROR: Not implemented.\n"); @@ -2011,8 +2064,65 @@ void Training::update(string const& property) } // Assume stage 2. - else if (nnpType == NNPType::HDNNP_4G || - nnpType == NNPType::HDNNP_Q) + else if (nnpType == NNPType::HDNNP_Q) + { + for (vector::iterator it = s.atoms.begin(); + it != s.atoms.end(); ++it) + { + // For force update save derivative of symmetry function + // with respect to coordinate. +#ifndef NNP_FULL_SFD_MEMORY + collectDGdxia((*it), c->a, c->c); +#else + it->collectDGdxia(c->a, c->c); +#endif + size_t i = it->element; + // First the charge NN. + NeuralNetwork& nnCharge = elements.at(i).neuralNetworks.at("elec"); + nnCharge.setInput(&((it->G).front())); + nnCharge.propagate(); + if (derivatives) + { + nnCharge.calculateDEdG(&((it->dQdG).front())); + } + nnCharge.getOutput(&(it->charge)); + + // Now the short-range NN (have to set input neurons individually). + NeuralNetwork& nnShort = elements.at(i).neuralNetworks.at(nnId); + // TODO: This part should simplify with improved NN class. + for (size_t j = 0; j < it->G.size(); ++j) + { + nnShort.setInput(j, it->G.at(j)); + } + // Set additional charge neuron. + nnShort.setInput(it->G.size(), it->charge); + nnShort.propagate(); + if (derivatives) + { + nnShort.calculateDEdG(&((it->dEdG).front())); + } + nnShort.getOutput(&(it->energy)); + // Compute derivative of output node with respect to all + // neural network connections (weights + biases). +#ifndef NNP_FULL_SFD_MEMORY + nnShort.calculateDFdc(&(dXdc.at(i).front()), + &(dGdxia.front())); +#else + nnShort.calculateDFdc(&(dXdc.at(i).front()), + &(it->dGdxia.front())); +#endif + // Finally sum up Jacobian. + if (updateStrategy == US_ELEMENT) iu = i; + else iu = 0; + for (size_t j = 0; j < dXdc.at(i).size(); ++j) + { + pu.jacobian.at(iu).at(offset.at(i) + j) += + dXdc.at(i).at(j); + } + } + } + // Assume stage 2. + else if (nnpType == NNPType::HDNNP_4G) { // TODO: Lots of stuff. throw runtime_error("ERROR: Not implemented.\n"); @@ -2596,34 +2706,71 @@ void Training::collectDGdxia(Atom const& atom, { size_t const nsf = atom.numSymmetryFunctions; - // Reset dGdxia array. - dGdxia.clear(); - vector(dGdxia).swap(dGdxia); - dGdxia.resize(nsf, 0.0); + if (nnpType == NNPType::HDNNP_Q) + { + size_t const nsq = nsf + 1; + // Reset dGdxia array. + dGdxia.clear(); + vector(dGdxia).swap(dGdxia); + dGdxia.resize(nsq, 0.0); - vector > const& tableFull - = elements.at(atom.element).getSymmetryFunctionTable(); + vector > const& tableFull + = elements.at(atom.element).getSymmetryFunctionTable(); - for (size_t i = 0; i < atom.numNeighbors; i++) - { - if (atom.neighbors[i].index == indexAtom) + for (size_t i = 0; i < atom.numNeighbors; i++) + { + if (atom.neighbors[i].index == indexAtom) + { + Atom::Neighbor const& n = atom.neighbors[i]; + vector const& table = tableFull.at(n.element); + for (size_t j = 0; j < n.dGdr.size(); ++j) + { + dGdxia[table.at(j)] += n.dGdr[j][indexComponent]; + dGdxia[nsf] += atom.dQdG[j] * n.dGdr[j][indexComponent]; + } + } + } + if (atom.index == indexAtom) { - Atom::Neighbor const& n = atom.neighbors[i]; - vector const& table = tableFull.at(n.element); - for (size_t j = 0; j < n.dGdr.size(); ++j) + for (size_t i = 0; i < nsf; ++i) { - dGdxia[table.at(j)] += n.dGdr[j][indexComponent]; + dGdxia[i] += atom.dGdr[i][indexComponent]; + dGdxia[nsf] += atom.dQdG[i] * atom.dGdr[i][indexComponent]; } } } - if (atom.index == indexAtom) + else { - for (size_t i = 0; i < nsf; ++i) + // Reset dGdxia array. + dGdxia.clear(); + vector(dGdxia).swap(dGdxia); + dGdxia.resize(nsf, 0.0); + + vector > const& tableFull + = elements.at(atom.element).getSymmetryFunctionTable(); + + for (size_t i = 0; i < atom.numNeighbors; i++) + { + if (atom.neighbors[i].index == indexAtom) + { + Atom::Neighbor const& n = atom.neighbors[i]; + vector const& table = tableFull.at(n.element); + for (size_t j = 0; j < n.dGdr.size(); ++j) + { + dGdxia[table.at(j)] += n.dGdr[j][indexComponent]; + } + } + } + if (atom.index == indexAtom) { - dGdxia[i] += atom.dGdr[i][indexComponent]; + for (size_t i = 0; i < nsf; ++i) + { + dGdxia[i] += atom.dGdr[i][indexComponent]; + } } } + return; } #endif From 07a077f2022817617ba8bdc124cb9b17dbfbceb2 Mon Sep 17 00:00:00 2001 From: Andreas Singraber Date: Mon, 1 Feb 2021 17:12:29 +0100 Subject: [PATCH 23/27] Fixed bug in training - Forgot to set short-range energy to 0 in Mode::calculateEnergy() --- src/libnnp/Mode.cpp | 1 + 1 file changed, 1 insertion(+) diff --git a/src/libnnp/Mode.cpp b/src/libnnp/Mode.cpp index d62723eee..849d48f47 100644 --- a/src/libnnp/Mode.cpp +++ b/src/libnnp/Mode.cpp @@ -1554,6 +1554,7 @@ void Mode::calculateEnergy(Structure& structure) const { // Loop over all atoms and add atomic contributions to total energy. structure.energy = 0.0; + structure.energyShort = 0.0; for (vector::iterator it = structure.atoms.begin(); it != structure.atoms.end(); ++it) { From f7e74a7d2c9c3cc838df71e9b44b64b14a72b091 Mon Sep 17 00:00:00 2001 From: Andreas Singraber Date: Tue, 2 Feb 2021 10:35:37 +0100 Subject: [PATCH 24/27] Fixed makefile bug occurring in MacOS --- src/interface/makefile | 16 +++++++++------- 1 file changed, 9 insertions(+), 7 deletions(-) diff --git a/src/interface/makefile b/src/interface/makefile index eb1bb51e3..dc97fd71b 100644 --- a/src/interface/makefile +++ b/src/interface/makefile @@ -45,15 +45,17 @@ lammps-nnp: tar -xzf $(LAMMPS_VERSION).tar.gz && mv lammps-$(LAMMPS_VERSION) lammps-nnp ln -s $(PROJECT_DIR)/../../ lammps-nnp/lib/nnp cp -r ./LAMMPS/src/USER-NNP lammps-nnp/src/ - sed -i -E "s,(PKG_LIB .*lnnp)(.*),\1 $(PROJECT_LDFLAGS_BLAS)\2," lammps-nnp/src/USER-NNP/Install.sh - sed -i "s/^CC .*$$/CC = $(PROJECT_MPICC)/" lammps-nnp/src/MAKE/Makefile.mpi - sed -i "s/^CCFLAGS .*$$/CCFLAGS = $(PROJECT_CFLAGS) $(PROJECT_CFLAGS_MPI)/" lammps-nnp/src/MAKE/Makefile.mpi - sed -i "s/^LINK .*$$/LINK = $(PROJECT_MPICC)/" lammps-nnp/src/MAKE/Makefile.mpi - sed -i "s/^LINKFLAGS .*$$/LINKFLAGS = $(PROJECT_CFLAGS) $(PROJECT_CFLAGS_MPI) $(PROJECT_LDFLAGS_BLAS)/" lammps-nnp/src/MAKE/Makefile.mpi + @sed -i.bak -E "s,(PKG_LIB .*lnnp)(.*),\1 $(PROJECT_LDFLAGS_BLAS)\2," lammps-nnp/src/USER-NNP/Install.sh + @rm lammps-nnp/src/USER-NNP/Install.sh.bak + @sed -i.bak "s/^CC .*$$/CC = $(PROJECT_MPICC)/" lammps-nnp/src/MAKE/Makefile.mpi + @sed -i.bak "s/^CCFLAGS .*$$/CCFLAGS = $(PROJECT_CFLAGS) $(PROJECT_CFLAGS_MPI)/" lammps-nnp/src/MAKE/Makefile.mpi + @sed -i.bak "s/^LINK .*$$/LINK = $(PROJECT_MPICC)/" lammps-nnp/src/MAKE/Makefile.mpi + @sed -i.bak "s/^LINKFLAGS .*$$/LINKFLAGS = $(PROJECT_CFLAGS) $(PROJECT_CFLAGS_MPI) $(PROJECT_LDFLAGS_BLAS)/" lammps-nnp/src/MAKE/Makefile.mpi if [ "$(MODE)" = "test" ]; then \ - sed -i "/^CCFLAGS =/ s/$$/ $(PROJECT_DEBUG) $(PROJECT_TEST)/" lammps-nnp/src/MAKE/Makefile.mpi; \ - sed -i "/^LINKFLAGS =/ s/$$/ $(PROJECT_DEBUG) $(PROJECT_TEST)/" lammps-nnp/src/MAKE/Makefile.mpi; \ + @sed -i.bak "/^CCFLAGS =/ s/$$/ $(PROJECT_DEBUG) $(PROJECT_TEST)/" lammps-nnp/src/MAKE/Makefile.mpi; \ + @sed -i.bak "/^LINKFLAGS =/ s/$$/ $(PROJECT_DEBUG) $(PROJECT_TEST)/" lammps-nnp/src/MAKE/Makefile.mpi; \ fi + @rm lammps-nnp/src/MAKE/Makefile.mpi.bak cd lammps-nnp/src/ && $(MAKE) yes-user-nnp && $(MAKE) yes-molecule && $(MAKE) mpi cp lammps-nnp/src/lmp_mpi $(PROJECT_BIN)/ From cca139dbe88b251a681b9e8b479147bb83f382cd Mon Sep 17 00:00:00 2001 From: Andreas Singraber Date: Tue, 2 Feb 2021 11:01:09 +0100 Subject: [PATCH 25/27] Fixed another bug in makefile --- src/interface/makefile | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/interface/makefile b/src/interface/makefile index dc97fd71b..f43f2b9b2 100644 --- a/src/interface/makefile +++ b/src/interface/makefile @@ -52,8 +52,8 @@ lammps-nnp: @sed -i.bak "s/^LINK .*$$/LINK = $(PROJECT_MPICC)/" lammps-nnp/src/MAKE/Makefile.mpi @sed -i.bak "s/^LINKFLAGS .*$$/LINKFLAGS = $(PROJECT_CFLAGS) $(PROJECT_CFLAGS_MPI) $(PROJECT_LDFLAGS_BLAS)/" lammps-nnp/src/MAKE/Makefile.mpi if [ "$(MODE)" = "test" ]; then \ - @sed -i.bak "/^CCFLAGS =/ s/$$/ $(PROJECT_DEBUG) $(PROJECT_TEST)/" lammps-nnp/src/MAKE/Makefile.mpi; \ - @sed -i.bak "/^LINKFLAGS =/ s/$$/ $(PROJECT_DEBUG) $(PROJECT_TEST)/" lammps-nnp/src/MAKE/Makefile.mpi; \ + sed -i.bak "/^CCFLAGS =/ s/$$/ $(PROJECT_DEBUG) $(PROJECT_TEST)/" lammps-nnp/src/MAKE/Makefile.mpi; \ + sed -i.bak "/^LINKFLAGS =/ s/$$/ $(PROJECT_DEBUG) $(PROJECT_TEST)/" lammps-nnp/src/MAKE/Makefile.mpi; \ fi @rm lammps-nnp/src/MAKE/Makefile.mpi.bak cd lammps-nnp/src/ && $(MAKE) yes-user-nnp && $(MAKE) yes-molecule && $(MAKE) mpi From 17fa5111a92ace06f636a7ef5df5b3471561cb0f Mon Sep 17 00:00:00 2001 From: "Martin P. Bircher" <60005787+mpbircher@users.noreply.github.com> Date: Tue, 2 Feb 2021 11:51:57 +0100 Subject: [PATCH 26/27] Added charge normalisation. Temporarily breaks old examples; will be fixed in future commit. --- src/all | 40451 ++++++++++++++++++++++++++++++ src/application/nnp-dataset.cpp | 3 +- src/application/nnp-norm.cpp | 15 +- src/libnnp/Atom.cpp | 12 +- src/libnnp/Atom.h | 8 +- src/libnnp/Mode.cpp | 23 +- src/libnnp/Mode.h | 11 + src/libnnp/Prediction.cpp | 4 +- src/libnnp/Settings.cpp | 1 + src/libnnp/Structure.cpp | 10 +- src/libnnp/Structure.h | 8 +- src/libnnptrain/Dataset.cpp | 4 +- 12 files changed, 40524 insertions(+), 26 deletions(-) create mode 100644 src/all diff --git a/src/all b/src/all new file mode 100644 index 000000000..40f4060e4 --- /dev/null +++ b/src/all @@ -0,0 +1,40451 @@ +diff --git a/examples/interface-LAMMPS/Cu2S_PBE_external/cu2s_144_low-chalcocite_Evans-1979_PBE.data b/examples/interface-LAMMPS/Cu2S_PBE_external/cu2s_144_low-chalcocite_Evans-1979_PBE.data +new file mode 100644 +index 0000000..f7e8a8b +--- /dev/null ++++ b/examples/interface-LAMMPS/Cu2S_PBE_external/cu2s_144_low-chalcocite_Evans-1979_PBE.data +@@ -0,0 +1,156 @@ ++Generated by sg2cfg ++ ++144 atoms ++2 atom types ++ ++ 0.0000000000000000E+00 1.5246000000000000E+01 xlo xhi ++ 0.0000000000000000E+00 1.1884000000000000E+01 ylo yhi ++ 0.0000000000000000E+00 1.2091965796411374E+01 zlo zhi ++ 0.0000000000000000E+00 -5.9893571590294590E+00 0.0000000000000000E+00 xy xz yz ++ ++Atoms ++ ++1 1 9.5538084006653907E+00 9.8518360000000005E-01 1.0183853593737659E+01 ++2 1 -3.2918441392095787E+00 6.9271836000000002E+00 7.9540951008794023E+00 ++3 1 -2.9716555969484926E-01 1.0898816400000001E+01 1.9081122026737154E+00 ++4 1 1.2548486980180119E+01 4.9568164000000001E+00 4.1378706955319728E+00 ++5 1 1.2277544351544003E+01 9.1269119999999992E-01 4.1862385587176183E+00 ++6 1 -2.6222931058731080E-02 6.8546911999999995E+00 1.8597443394880693E+00 ++7 1 -3.0209015105734602E+00 1.0971308800000001E+01 7.9057272376937560E+00 ++8 1 9.2828657720292718E+00 5.0293088000000008E+00 1.0232221456923305E+01 ++9 1 9.0699177918038707E+00 9.7924160000000005E-01 6.1282082656212848E+00 ++10 1 -2.8079535303480587E+00 6.9212416000000001E+00 1.2009740428995777E+01 ++11 1 1.8672504916667076E-01 1.0904758400000000E+01 5.9637575307900894E+00 ++12 1 1.2064596371318601E+01 4.9627584000000002E+00 8.2225367415599035E-02 ++13 1 1.2034322057045824E+01 9.7092279999999997E-01 7.2551794778468251E-02 ++14 1 2.1699936343944826E-01 6.9129228000000005E+00 5.9734311034272185E+00 ++15 1 -2.7776792160752812E+00 1.0913077200000000E+01 1.2019414001632907E+01 ++16 1 9.0396434775310937E+00 4.9710771999999999E+00 6.1185346929841558E+00 ++17 1 3.1737058543672330E+00 1.0493572000000000E+00 7.4160026229390956E+00 ++18 1 3.0882584070885768E+00 6.9913572000000004E+00 1.0721946071677966E+01 ++19 1 6.0829369866033067E+00 1.0834642799999999E+01 4.6759631734722786E+00 ++20 1 6.1683844338819629E+00 4.8926428000000000E+00 1.3700197247334083E+00 ++21 1 6.2021409198808808E+00 8.6277839999999995E-01 1.1572011267165685E+00 ++22 1 6.0491805006043897E+00 6.8047784000000000E+00 4.8887817714891186E+00 ++23 1 3.0545019210896607E+00 1.1021221600000001E+01 1.0934764669694806E+01 ++24 1 3.2074623403661517E+00 5.0792216000000003E+00 7.2031840249222556E+00 ++25 1 -1.4015081272437779E-01 9.2814040000000009E-01 9.5139586886164693E+00 ++26 1 6.4021150741801902E+00 6.8701404000000013E+00 8.6239900060005912E+00 ++27 1 9.3967936536949193E+00 1.0955859600000000E+01 2.5780071077949045E+00 ++28 1 2.8545277667903521E+00 5.0138596000000000E+00 3.4679757904107813E+00 ++29 1 2.6160912310744484E+00 9.8874879999999998E-01 3.4691849869904230E+00 ++30 1 9.6352301894108230E+00 6.9307487999999999E+00 2.5767979112152641E+00 ++31 1 6.6405516098960931E+00 1.0895251200000001E+01 8.6227808094209522E+00 ++32 1 -3.7858734844028064E-01 4.9532512000000004E+00 9.5151678851961101E+00 ++33 1 6.2869001311807295E+00 2.9484203999999998E+00 8.7303993050090121E+00 ++34 1 -2.4935869724918902E-02 8.8904204000000000E+00 9.4075493896080502E+00 ++35 1 2.9697427097898110E+00 8.9355796000000005E+00 3.3615664914023622E+00 ++36 1 9.2815787106954595E+00 2.9935796000000003E+00 2.6844164068033249E+00 ++37 1 5.8575182718324248E+00 2.6584508000000002E+00 5.0387221473646200E+00 ++38 1 6.3938031486528448E+00 8.6004508000000008E+00 1.0072607508410674E+00 ++39 1 3.3991245691381162E+00 9.2255491999999997E+00 7.0532436490467534E+00 ++40 1 2.8628396923176949E+00 3.2835491999999999E+00 1.1084705045570308E+01 ++41 1 1.4893437800655995E-01 2.8331455999999999E+00 5.7630308985696610E+00 ++42 1 1.2102387042478711E+01 8.7751456000000001E+00 2.8295199963602585E-01 ++43 1 9.1077084629639806E+00 9.0508544000000004E+00 6.3289348978417133E+00 ++44 1 -2.8457442015081695E+00 3.1088544000000002E+00 1.1809013796775348E+01 ++45 1 -6.1400573582723883E-02 2.7618415999999999E+00 1.6106498440819952E+00 ++46 1 1.2312721994067994E+01 8.7038415999999987E+00 4.4353330541236922E+00 ++47 1 9.3180434145532658E+00 9.1221584000000018E+00 1.0481315952329380E+01 ++48 1 -3.0560791530974529E+00 3.1801584000000003E+00 7.6566327422876821E+00 ++49 2 1.1427082159552079E+01 2.9662463999999997E+00 3.5393183886096096E+00 ++50 2 8.2423926093319233E-01 8.9082464000000012E+00 2.5066645095960776E+00 ++51 2 -2.1704393185815376E+00 8.9177535999999993E+00 8.5526474078017660E+00 ++52 2 8.4324035800373487E+00 2.9757536000000004E+00 9.5853012868152963E+00 ++53 2 5.3565064819165702E+00 8.7941599999999998E-01 8.1802148612722938E+00 ++54 2 9.0545777953924045E-01 6.8214159999999993E+00 9.9577338333447667E+00 ++55 2 3.9001363590539699E+00 1.1004584000000001E+01 3.9117509351390796E+00 ++56 2 8.3511850614313001E+00 5.0625840000000002E+00 2.1342319630666062E+00 ++57 2 8.2986940044307591E+00 1.0885743999999999E+00 2.0278226640581871E+00 ++58 2 3.9526274160545114E+00 7.0305744000000008E+00 4.0181602341475005E+00 ++59 2 9.5794883653978147E-01 1.0795425600000000E+01 1.0064143132353188E+01 ++60 2 5.3040154249160301E+00 4.8534255999999996E+00 8.0738055622638747E+00 ++61 2 5.0934267916749469E+00 2.8521600000000000E+00 8.8392269971767146E-01 ++62 2 7.1578946288103236E+00 8.7941599999999998E+00 5.1620601984880157E+00 ++63 2 4.1632160492955945E+00 9.0318400000000008E+00 1.1208043096693704E+01 ++64 2 2.0987482121602175E+00 3.0898400000000001E+00 6.9299055979233577E+00 ++65 2 -3.7151518509987418E+00 1.0089516000000001E+00 1.1428116874188390E+01 ++66 2 9.9771161124545564E+00 6.9509515999999998E+00 6.7098318204286711E+00 ++67 2 1.2971794691969285E+01 1.0875048400000001E+01 6.6384892222298386E-01 ++68 2 -7.2047327148401274E-01 4.9330484000000006E+00 5.3821339759827032E+00 ++69 2 -1.0289872857341475E+00 9.3051719999999993E-01 5.3555316512305975E+00 ++70 2 1.3280308706219419E+01 6.8725172000000008E+00 6.9045124697508931E-01 ++71 2 1.0285630126704689E+01 1.0953482800000000E+01 6.7364341451807759E+00 ++72 2 -4.0236658652488773E+00 5.0114828000000005E+00 1.1401514549436286E+01 ++73 2 8.3041478910950666E+00 1.4652972000000002E+00 1.1998857659779006E+01 ++74 2 -2.0421836296392564E+00 7.4072971999999995E+00 6.1390910348380556E+00 ++75 2 9.5249494987547301E-01 1.0418702800000000E+01 9.3108136632368069E-02 ++76 2 1.1298826470609797E+01 4.4767028000000000E+00 5.9528747615733186E+00 ++77 2 1.1298611184610881E+01 1.6780207999999999E+00 6.1656933595901604E+00 ++78 2 -5.0366469231550672E+00 7.6200207999999998E+00 1.1972255335026901E+01 ++79 2 -2.0419683436403382E+00 1.0205979200000000E+01 5.9262724368212139E+00 ++80 2 1.4293289764125610E+01 4.2639792000000005E+00 1.1971046138447285E-01 ++81 2 9.1488021433547946E+00 2.9757536000000004E+00 4.9685887457454339E+00 ++82 2 3.1025192771304759E+00 8.9177535999999993E+00 1.0773941524602535E+00 ++83 2 1.0784069761574688E-01 8.9082464000000012E+00 7.1233770506659404E+00 ++84 2 6.1541235638400646E+00 2.9662463999999997E+00 1.1014571643951122E+01 ++85 2 1.1536023277392626E+00 1.7552668000000000E+00 1.1303569626485352E+01 ++86 2 5.1083619337165480E+00 7.6972667999999995E+00 6.8343790681317094E+00 ++87 2 8.1030405132312779E+00 1.0128733200000001E+01 7.8839616992602202E-01 ++88 2 4.1482809072539908E+00 4.1867331999999999E+00 5.2575867282796667E+00 ++89 2 3.8575184786178740E+00 1.4605436000000001E+00 5.3059545914653112E+00 ++90 2 8.3938029418673974E+00 7.4025436000000004E+00 7.4002830674037579E-01 ++91 2 5.3991243623526675E+00 1.0423456400000001E+01 6.7860112049460621E+00 ++92 2 8.6283989910314407E-01 4.4814563999999999E+00 1.1351937489670998E+01 ++93 2 -1.1647273351863610E+00 2.8010587999999998E+00 1.0286635303007156E+01 ++94 2 7.4266915966421729E+00 8.7430588000000000E+00 7.8513133916099056E+00 ++95 2 1.0421370176156902E+01 9.0829412000000005E+00 1.8053304934042180E+00 ++96 2 1.8299512443283681E+00 3.1409411999999999E+00 4.2406524048014687E+00 ++97 2 8.4247104603828795E+00 4.2544719999999997E-01 8.2588126389489691E+00 ++98 2 -2.1627461989270667E+00 6.3674472000000009E+00 9.8791360556680914E+00 ++99 2 8.3193238058766239E-01 1.1458552800000000E+01 3.8331531574624051E+00 ++100 2 1.1419389039897609E+01 5.5165528000000004E+00 2.2128297407432820E+00 ++101 2 1.0936796418726178E+01 7.4156159999999993E-01 2.0205674845803405E+00 ++102 2 1.3145250017590928E+00 6.6835616000000000E+00 4.0254154136253462E+00 ++103 2 -1.6801535777556365E+00 1.1142438400000000E+01 1.0071398311831034E+01 ++104 2 7.9421178392114484E+00 5.2004384000000003E+00 8.0665503827860281E+00 ++105 2 -4.2270609982025480E+00 2.4302779999999999E+00 9.3374159879888623E+00 ++106 2 1.0489025259658359E+01 8.3722779999999997E+00 8.8005327066281982E+00 ++107 2 1.3483703839173089E+01 9.4537220000000008E+00 2.7545498084225111E+00 ++108 2 -1.2323824186878187E+00 3.5117219999999998E+00 3.2914330897831761E+00 ++109 2 5.9652557811310523E+00 9.4477800000000001E-01 3.4268631067029833E+00 ++110 2 6.2860656393542182E+00 6.8867780000000005E+00 2.6191197915027038E+00 ++111 2 3.2913870598394892E+00 1.0939222000000001E+01 8.6651026897083909E+00 ++112 2 2.9705772016163232E+00 4.9972219999999998E+00 9.4728460049086696E+00 ++113 2 8.7597168992464747E-01 5.1576560000000005E-01 7.5332946911642864E+00 ++114 2 5.3859925715311645E+00 6.4577656000000001E+00 1.0604654003452776E+01 ++115 2 8.3806711510458936E+00 1.1368234400000000E+01 4.5586711052470879E+00 ++116 2 3.8706502694393770E+00 5.4262344000000002E+00 1.4873117929585991E+00 ++117 2 3.8480550764059558E+00 5.1220040000000000E-01 1.6191142201394828E+00 ++118 2 8.4032663440793165E+00 6.4542004000000004E+00 4.4268686780662039E+00 ++119 2 5.4085877645645866E+00 1.1371799599999999E+01 1.0472851576271891E+01 ++120 2 8.5337649689122586E-01 5.4297995999999999E+00 7.6650971183451704E+00 ++121 2 3.4757056949440797E+00 2.4742487999999998E+00 9.1209698002330999E+00 ++122 2 2.7862585665117328E+00 8.4162488000000000E+00 9.0169788943839624E+00 ++123 2 5.7809371460264618E+00 9.4097512000000005E+00 2.9709959961782748E+00 ++124 2 6.4703842744588087E+00 3.4677512000000004E+00 3.0749869020274123E+00 ++125 2 1.3936508439354220E+01 1.0172703999999999E+00 2.6191197915027034E+00 ++126 2 -1.6851870188689482E+00 6.9592704000000003E+00 3.4268631067029833E+00 ++127 2 -4.6798655983836772E+00 1.0866729599999999E+01 9.4728460049086696E+00 ++128 2 1.0941829859839491E+01 4.9247296000000000E+00 8.6651026897083909E+00 ++129 2 3.7852278917290239E+00 1.2264288000000001E+00 1.1524852600559679E+01 ++130 2 2.4767363697267886E+00 7.1684288000000000E+00 6.6130960940573811E+00 ++131 2 5.4714149492415176E+00 1.0657571200000001E+01 5.6711319585169406E-01 ++132 2 6.7799064712437520E+00 4.7155712000000003E+00 5.4788697023539941E+00 ++133 2 7.3392329837052301E+00 2.3102496000000001E+00 6.8428434441891959E+00 ++134 2 -1.0772687222494177E+00 8.2522496000000007E+00 1.1295105250427865E+01 ++135 2 1.9174098572653118E+00 9.5737503999999998E+00 5.2491223522221784E+00 ++136 2 1.0333911563219958E+01 3.6317504000000000E+00 7.9686054598351042E-01 ++137 2 2.2545766691676814E+00 2.4587995999999999E+00 1.6904568183383102E+00 ++138 2 9.9967447513175891E+00 8.4007995999999991E+00 4.3555260798673769E+00 ++139 2 7.0020661718028601E+00 9.4252004000000014E+00 1.0401508978073064E+01 ++140 2 -7.4010191034704809E-01 3.4832004000000003E+00 7.7364397165439973E+00 ++141 2 -2.0731956466969059E+00 1.1479944000000002E+00 8.2116539723429653E+00 ++142 2 8.3351599081527183E+00 7.0899944000000001E+00 9.9262947222740969E+00 ++143 2 1.1329838487667448E+01 1.0736005600000000E+01 3.8803118240684094E+00 ++144 2 9.2148293281782356E-01 4.7940056000000002E+00 2.1656710741372778E+00 +diff --git a/examples/interface-LAMMPS/Cu2S_PBE_external/md.lmp b/examples/interface-LAMMPS/Cu2S_PBE_external/md.lmp +new file mode 100644 +index 0000000..d134def +--- /dev/null ++++ b/examples/interface-LAMMPS/Cu2S_PBE_external/md.lmp +@@ -0,0 +1,48 @@ ++############################################################################### ++# MD simulation for NN copper sulfide ++############################################################################### ++ ++############################################################################### ++# VARIABLES ++############################################################################### ++clear ++# Configuration files ++variable cfgFile string "cu2s_144_low-chalcocite_Evans-1979_PBE.data" ++# Timesteps ++variable numSteps equal 100 ++variable dt equal 0.001 ++# NN ++variable nnpCutoff equal 6.01 ++variable nnpDir string "nnp-data" ++# Masses ++variable mass_S equal 32.065 # mass for element 1 (S) (g/mol) ++variable mass_Cu equal 63.546 # mass for element 2 (Cu) (g/mol) ++ ++############################################################################### ++# GENERAL SETUP ++############################################################################### ++units metal ++boundary p p p ++atom_style atomic ++read_data ${cfgFile} ++mass 1 ${mass_S} ++mass 2 ${mass_Cu} ++timestep ${dt} ++thermo 10 ++ ++############################################################################### ++# NN ++############################################################################### ++pair_style nnp/external "S Cu" dir ${nnpDir} cflength 1.0 cfenergy 1.0 ++pair_coeff * * ${nnpCutoff} ++ ++############################################################################### ++# INTEGRATOR ++############################################################################### ++fix INT all nve ++dump 1 all atom 10 traj.dump ++ ++############################################################################### ++# SIMULATION ++############################################################################### ++run ${numSteps} +diff --git a/examples/interface-LAMMPS/Cu2S_PBE_external/nnp-data/input.nn b/examples/interface-LAMMPS/Cu2S_PBE_external/nnp-data/input.nn +new file mode 100644 +index 0000000..eb445ed +--- /dev/null ++++ b/examples/interface-LAMMPS/Cu2S_PBE_external/nnp-data/input.nn +@@ -0,0 +1,329 @@ ++############################################################################### ++# HDNNP for copper sulfide Cu2S ++############################################################################### ++# Length unit : Angstrom ++# Energy unit : eV ++# Reference method: PBE ++############################################################################### ++ ++############################################################################### ++# DATA SET NORMALIZATION ++############################################################################### ++# This section was automatically added by nnp-norm. ++mean_energy -3.8640662064628053E+00 ++conv_energy 7.3890846653659121E+00 ++conv_length 6.1376931796181502E+00 ++############################################################################### ++ ++############################################################################### ++# GENERAL NNP SETTINGS ++############################################################################### ++number_of_elements 2 # Number of elements. ++elements S Cu # Specification of elements. ++#atom_energy S 0.0 # Free atom reference energy (S). ++#atom_energy Cu 0.0 # Free atom reference energy (Cu). ++cutoff_type 6 0.0 # Cutoff type. ++#scale_symmetry_functions # Scale all symmetry functions with min/max values. ++scale_symmetry_functions_sigma # Scale all symmetry functions with sigma. ++scale_min_short 0.0 # Minimum value for scaling. ++scale_max_short 1.0 # Maximum value for scaling. ++#center_symmetry_functions # Center all symmetry functions, i.e. subtract mean value. ++global_hidden_layers_short 2 # Number of hidden layers. ++global_nodes_short 25 25 # Number of nodes in each hidden layer. ++global_activation_short p p l # Activation function for each hidden layer and output layer. ++#normalize_nodes # Normalize input of nodes. ++ ++############################################################################### ++# ADDITIONAL SETTINGS FOR TRAINING ++############################################################################### ++epochs 40 # Number of training epochs. ++updater_type 1 # Weight update method (0 = Gradient Descent, 1 = Kalman filter). ++parallel_mode 2 # Training parallelization used (0 = Serial, 1-4 = MSEKF implementations (4-fastest)). ++update_strategy 0 # Update strategy (0 = Combined, 1 = Per-element). ++selection_mode 2 10 1 15 2 # Update candidate selection mode (0 = Random, 1 = Sort, 2 = Threshold). ++memorize_symfunc_results # Keep symmetry function results in memory. ++random_seed 3 ++test_fraction 0.1 # Fraction of structures kept for testing. ++use_short_forces # Use forces for training. ++force_weight 10.0 # Weight of force updates relative to energy updates. ++short_energy_fraction 1.000 # Fraction of energy updates per epoch. ++short_force_fraction 0.02315 # Fraction of force updates per epoch. ++short_energy_error_threshold 0.00 # RMSE threshold for energy update candidates. ++short_force_error_threshold 1.00 # RMSE threshold for force update candidates. ++rmse_threshold_trials 3 # Maximum number of RMSE threshold trials. ++#repeated_energy_update # After force update perform energy update for corresponding structure. ++#use_old_weights_short # Restart fitting with old weight parameters. ++weights_min -1.0 # Minimum value for initial random weights. ++weights_max 1.0 # Maximum value for initial random weights. ++#precondition_weights # Precondition weights with initial energies. ++#nguyen_widrow_weights_short # Initialize neural network weights according to Nguyen-Widrow scheme. ++write_trainpoints 1 # Write energy comparison. ++write_trainforces 5 # Write force comparison. ++write_weights_epoch 1 # Write weights. ++write_neuronstats 5 # Write neuron statistics. ++write_trainlog # Write training log file. ++#################### ++# GRADIENT DESCENT # ++#################### ++gradient_type 0 # Gradient descent type (0 = Fixed step size). ++gradient_eta 1.0E-4 # Gradient descent parameter eta (fixed step size). ++############################ ++# KALMAN FILTER (STANDARD) # ++############################ ++kalman_type 0 # Kalman filter type (0 = Standard, 1 = Fading memory). ++kalman_epsilon 1.0E-2 # General Kalman filter parameter epsilon (sigmoidal: 0.01, linear: 0.001). ++kalman_q0 0.01 # General Kalman filter parameter q0 ("large"). ++kalman_qtau 2.302 # General Kalman filter parameter qtau (2.302 => 1 order of magnitude per epoch). ++kalman_qmin 1.0E-6 # General Kalman filter parameter qmin (typ. 1.0E-6). ++kalman_eta 0.01 # Standard Kalman filter parameter eta (0.001-1.0). ++kalman_etatau 2.302 # Standard Kalman filter parameter etatau (2.302 => 1 order of magnitude per epoch). ++kalman_etamax 1.0 # Standard Kalman filter parameter etamax (1.0+). ++################################# ++# KALMAN FILTER (FADING MEMORY) # ++################################# ++#kalman_type 1 # Kalman filter type (0 = Standard, 1 = Fading memory). ++#kalman_epsilon 1.0E-1 # General Kalman filter parameter epsilon (sigmoidal: 0.01, linear: 0.001). ++#kalman_q0 0.00 # General Kalman filter parameter q0 ("large"). ++#kalman_qtau 2.302 # General Kalman filter parameter qtau (2.302 => 1 order of magnitude per epoch). ++#kalman_qmin 0.0E-6 # General Kalman filter parameter qmin (typ. 1.0E-6). ++#kalman_lambda_short 0.96000 # Fading memory Kalman filter parameter lambda (forgetting factor 0.95-0.99). ++#kalman_nue_short 0.99950 # Fading memory Kalman filter parameter nu (0.99-0.9995). ++ ++############################################################################### ++# SYMMETRY FUNCTIONS ++############################################################################### ++ ++# Radial symmetry function (type 2): ++#symfunction_short 2 ++ ++# Narrow Angular symmetry function (type 3): ++#symfunction_short 3 < ++ ++# Wide Angular symmetry function (type 9): ++#symfunction_short 9 < ++ ++# Generating radial symmetry function set: ++# mode = shift ++# r_0 = 1.500E+00 ++# r_c = 6.000E+00 ++# r_N = 5.500E+00 ++# N = 9 ++# grid = 1.5 2.0 2.5 3.0 3.5 4.0 4.5 5.0 5.5 ++# Radial symmetry functions for element S ++symfunction_short S 2 S 2.000E+00 1.500E+00 6.000E+00 ++symfunction_short S 2 S 2.000E+00 2.000E+00 6.000E+00 ++symfunction_short S 2 S 2.000E+00 2.500E+00 6.000E+00 ++# symfunction_short S 2 S 2.000E+00 3.000E+00 6.000E+00 ++# symfunction_short S 2 S 2.000E+00 3.500E+00 6.000E+00 ++# symfunction_short S 2 S 2.000E+00 4.000E+00 6.000E+00 ++# symfunction_short S 2 S 2.000E+00 4.500E+00 6.000E+00 ++# symfunction_short S 2 S 2.000E+00 5.000E+00 6.000E+00 ++# symfunction_short S 2 S 2.000E+00 5.500E+00 6.000E+00 ++ ++symfunction_short S 2 Cu 2.000E+00 1.500E+00 6.000E+00 ++symfunction_short S 2 Cu 2.000E+00 2.000E+00 6.000E+00 ++symfunction_short S 2 Cu 2.000E+00 2.500E+00 6.000E+00 ++symfunction_short S 2 Cu 2.000E+00 3.000E+00 6.000E+00 ++# symfunction_short S 2 Cu 2.000E+00 3.500E+00 6.000E+00 ++# symfunction_short S 2 Cu 2.000E+00 4.000E+00 6.000E+00 ++# symfunction_short S 2 Cu 2.000E+00 4.500E+00 6.000E+00 ++# symfunction_short S 2 Cu 2.000E+00 5.000E+00 6.000E+00 ++# symfunction_short S 2 Cu 2.000E+00 5.500E+00 6.000E+00 ++ ++# Radial symmetry functions for element Cu ++symfunction_short Cu 2 S 2.000E+00 1.500E+00 6.000E+00 ++symfunction_short Cu 2 S 2.000E+00 2.000E+00 6.000E+00 ++symfunction_short Cu 2 S 2.000E+00 2.500E+00 6.000E+00 ++symfunction_short Cu 2 S 2.000E+00 3.000E+00 6.000E+00 ++# symfunction_short Cu 2 S 2.000E+00 3.500E+00 6.000E+00 ++symfunction_short Cu 2 S 2.000E+00 4.000E+00 6.000E+00 ++# symfunction_short Cu 2 S 2.000E+00 4.500E+00 6.000E+00 ++symfunction_short Cu 2 S 2.000E+00 5.000E+00 6.000E+00 ++# symfunction_short Cu 2 S 2.000E+00 5.500E+00 6.000E+00 ++ ++# symfunction_short Cu 2 Cu 2.000E+00 1.500E+00 6.000E+00 ++symfunction_short Cu 2 Cu 2.000E+00 2.000E+00 6.000E+00 ++symfunction_short Cu 2 Cu 2.000E+00 2.500E+00 6.000E+00 ++symfunction_short Cu 2 Cu 2.000E+00 3.000E+00 6.000E+00 ++# symfunction_short Cu 2 Cu 2.000E+00 3.500E+00 6.000E+00 ++# symfunction_short Cu 2 Cu 2.000E+00 4.000E+00 6.000E+00 ++# symfunction_short Cu 2 Cu 2.000E+00 4.500E+00 6.000E+00 ++# symfunction_short Cu 2 Cu 2.000E+00 5.000E+00 6.000E+00 ++# symfunction_short Cu 2 Cu 2.000E+00 5.500E+00 6.000E+00 ++ ++# Generating narrow angular symmetry function set: ++# mode = center ++# r_0 = 1.500E+00 ++# r_c = 6.000E+00 ++# r_N = 5.500E+00 ++# N = 3 ++# grid = 1.5 3.5 5.5 ++# zetas = 1.0 6.0 ++# Narrow angular symmetry functions for element S ++symfunction_short S 3 S S 2.222E-01 -1 1.000E+00 6.000E+00 0.000E+00 ++symfunction_short S 3 S S 2.222E-01 1 1.000E+00 6.000E+00 0.000E+00 ++# symfunction_short S 3 S S 2.222E-01 -1 6.000E+00 6.000E+00 0.000E+00 ++symfunction_short S 3 S S 2.222E-01 1 6.000E+00 6.000E+00 0.000E+00 ++symfunction_short S 3 S S 4.082E-02 -1 1.000E+00 6.000E+00 0.000E+00 ++symfunction_short S 3 S S 4.082E-02 1 1.000E+00 6.000E+00 0.000E+00 ++symfunction_short S 3 S S 4.082E-02 -1 6.000E+00 6.000E+00 0.000E+00 ++symfunction_short S 3 S S 4.082E-02 1 6.000E+00 6.000E+00 0.000E+00 ++symfunction_short S 3 S S 1.653E-02 -1 1.000E+00 6.000E+00 0.000E+00 ++symfunction_short S 3 S S 1.653E-02 1 1.000E+00 6.000E+00 0.000E+00 ++symfunction_short S 3 S S 1.653E-02 -1 6.000E+00 6.000E+00 0.000E+00 ++symfunction_short S 3 S S 1.653E-02 1 6.000E+00 6.000E+00 0.000E+00 ++ ++symfunction_short S 3 S Cu 2.222E-01 -1 1.000E+00 6.000E+00 0.000E+00 ++symfunction_short S 3 S Cu 2.222E-01 1 1.000E+00 6.000E+00 0.000E+00 ++# symfunction_short S 3 S Cu 2.222E-01 -1 6.000E+00 6.000E+00 0.000E+00 ++symfunction_short S 3 S Cu 2.222E-01 1 6.000E+00 6.000E+00 0.000E+00 ++symfunction_short S 3 S Cu 4.082E-02 -1 1.000E+00 6.000E+00 0.000E+00 ++symfunction_short S 3 S Cu 4.082E-02 1 1.000E+00 6.000E+00 0.000E+00 ++symfunction_short S 3 S Cu 4.082E-02 -1 6.000E+00 6.000E+00 0.000E+00 ++symfunction_short S 3 S Cu 4.082E-02 1 6.000E+00 6.000E+00 0.000E+00 ++symfunction_short S 3 S Cu 1.653E-02 -1 1.000E+00 6.000E+00 0.000E+00 ++symfunction_short S 3 S Cu 1.653E-02 1 1.000E+00 6.000E+00 0.000E+00 ++symfunction_short S 3 S Cu 1.653E-02 -1 6.000E+00 6.000E+00 0.000E+00 ++symfunction_short S 3 S Cu 1.653E-02 1 6.000E+00 6.000E+00 0.000E+00 ++ ++# symfunction_short S 3 Cu Cu 2.222E-01 -1 1.000E+00 6.000E+00 0.000E+00 ++symfunction_short S 3 Cu Cu 2.222E-01 1 1.000E+00 6.000E+00 0.000E+00 ++# symfunction_short S 3 Cu Cu 2.222E-01 -1 6.000E+00 6.000E+00 0.000E+00 ++# symfunction_short S 3 Cu Cu 2.222E-01 1 6.000E+00 6.000E+00 0.000E+00 ++symfunction_short S 3 Cu Cu 4.082E-02 -1 1.000E+00 6.000E+00 0.000E+00 ++symfunction_short S 3 Cu Cu 4.082E-02 1 1.000E+00 6.000E+00 0.000E+00 ++symfunction_short S 3 Cu Cu 4.082E-02 -1 6.000E+00 6.000E+00 0.000E+00 ++symfunction_short S 3 Cu Cu 4.082E-02 1 6.000E+00 6.000E+00 0.000E+00 ++symfunction_short S 3 Cu Cu 1.653E-02 -1 1.000E+00 6.000E+00 0.000E+00 ++symfunction_short S 3 Cu Cu 1.653E-02 1 1.000E+00 6.000E+00 0.000E+00 ++symfunction_short S 3 Cu Cu 1.653E-02 -1 6.000E+00 6.000E+00 0.000E+00 ++symfunction_short S 3 Cu Cu 1.653E-02 1 6.000E+00 6.000E+00 0.000E+00 ++ ++# Narrow angular symmetry functions for element Cu ++symfunction_short Cu 3 S S 2.222E-01 -1 1.000E+00 6.000E+00 0.000E+00 ++symfunction_short Cu 3 S S 2.222E-01 1 1.000E+00 6.000E+00 0.000E+00 ++# symfunction_short Cu 3 S S 2.222E-01 -1 6.000E+00 6.000E+00 0.000E+00 ++symfunction_short Cu 3 S S 2.222E-01 1 6.000E+00 6.000E+00 0.000E+00 ++symfunction_short Cu 3 S S 4.082E-02 -1 1.000E+00 6.000E+00 0.000E+00 ++symfunction_short Cu 3 S S 4.082E-02 1 1.000E+00 6.000E+00 0.000E+00 ++symfunction_short Cu 3 S S 4.082E-02 -1 6.000E+00 6.000E+00 0.000E+00 ++symfunction_short Cu 3 S S 4.082E-02 1 6.000E+00 6.000E+00 0.000E+00 ++symfunction_short Cu 3 S S 1.653E-02 -1 1.000E+00 6.000E+00 0.000E+00 ++symfunction_short Cu 3 S S 1.653E-02 1 1.000E+00 6.000E+00 0.000E+00 ++symfunction_short Cu 3 S S 1.653E-02 -1 6.000E+00 6.000E+00 0.000E+00 ++symfunction_short Cu 3 S S 1.653E-02 1 6.000E+00 6.000E+00 0.000E+00 ++ ++# symfunction_short Cu 3 S Cu 2.222E-01 -1 1.000E+00 6.000E+00 0.000E+00 ++# symfunction_short Cu 3 S Cu 2.222E-01 1 1.000E+00 6.000E+00 0.000E+00 ++# symfunction_short Cu 3 S Cu 2.222E-01 -1 6.000E+00 6.000E+00 0.000E+00 ++# symfunction_short Cu 3 S Cu 2.222E-01 1 6.000E+00 6.000E+00 0.000E+00 ++symfunction_short Cu 3 S Cu 4.082E-02 -1 1.000E+00 6.000E+00 0.000E+00 ++symfunction_short Cu 3 S Cu 4.082E-02 1 1.000E+00 6.000E+00 0.000E+00 ++# symfunction_short Cu 3 S Cu 4.082E-02 -1 6.000E+00 6.000E+00 0.000E+00 ++symfunction_short Cu 3 S Cu 4.082E-02 1 6.000E+00 6.000E+00 0.000E+00 ++symfunction_short Cu 3 S Cu 1.653E-02 -1 1.000E+00 6.000E+00 0.000E+00 ++symfunction_short Cu 3 S Cu 1.653E-02 1 1.000E+00 6.000E+00 0.000E+00 ++# symfunction_short Cu 3 S Cu 1.653E-02 -1 6.000E+00 6.000E+00 0.000E+00 ++symfunction_short Cu 3 S Cu 1.653E-02 1 6.000E+00 6.000E+00 0.000E+00 ++ ++# symfunction_short Cu 3 Cu Cu 2.222E-01 -1 1.000E+00 6.000E+00 0.000E+00 ++# symfunction_short Cu 3 Cu Cu 2.222E-01 1 1.000E+00 6.000E+00 0.000E+00 ++# symfunction_short Cu 3 Cu Cu 2.222E-01 -1 6.000E+00 6.000E+00 0.000E+00 ++# symfunction_short Cu 3 Cu Cu 2.222E-01 1 6.000E+00 6.000E+00 0.000E+00 ++symfunction_short Cu 3 Cu Cu 4.082E-02 -1 1.000E+00 6.000E+00 0.000E+00 ++symfunction_short Cu 3 Cu Cu 4.082E-02 1 1.000E+00 6.000E+00 0.000E+00 ++symfunction_short Cu 3 Cu Cu 4.082E-02 -1 6.000E+00 6.000E+00 0.000E+00 ++symfunction_short Cu 3 Cu Cu 4.082E-02 1 6.000E+00 6.000E+00 0.000E+00 ++symfunction_short Cu 3 Cu Cu 1.653E-02 -1 1.000E+00 6.000E+00 0.000E+00 ++symfunction_short Cu 3 Cu Cu 1.653E-02 1 1.000E+00 6.000E+00 0.000E+00 ++symfunction_short Cu 3 Cu Cu 1.653E-02 -1 6.000E+00 6.000E+00 0.000E+00 ++symfunction_short Cu 3 Cu Cu 1.653E-02 1 6.000E+00 6.000E+00 0.000E+00 ++ ++# Generating wide angular symmetry function set: ++# mode = center ++# r_0 = 1.500E+00 ++# r_c = 6.000E+00 ++# r_N = 5.500E+00 ++# N = 3 ++# grid = 1.5 3.5 5.5 ++# zetas = 1.0 6.0 ++# Wide angular symmetry functions for element S ++symfunction_short S 9 S S 2.222E-01 -1 1.000E+00 6.000E+00 0.000E+00 ++symfunction_short S 9 S S 2.222E-01 1 1.000E+00 6.000E+00 0.000E+00 ++# symfunction_short S 9 S S 2.222E-01 -1 6.000E+00 6.000E+00 0.000E+00 ++symfunction_short S 9 S S 2.222E-01 1 6.000E+00 6.000E+00 0.000E+00 ++symfunction_short S 9 S S 4.082E-02 -1 1.000E+00 6.000E+00 0.000E+00 ++symfunction_short S 9 S S 4.082E-02 1 1.000E+00 6.000E+00 0.000E+00 ++symfunction_short S 9 S S 4.082E-02 -1 6.000E+00 6.000E+00 0.000E+00 ++symfunction_short S 9 S S 4.082E-02 1 6.000E+00 6.000E+00 0.000E+00 ++symfunction_short S 9 S S 1.653E-02 -1 1.000E+00 6.000E+00 0.000E+00 ++symfunction_short S 9 S S 1.653E-02 1 1.000E+00 6.000E+00 0.000E+00 ++symfunction_short S 9 S S 1.653E-02 -1 6.000E+00 6.000E+00 0.000E+00 ++symfunction_short S 9 S S 1.653E-02 1 6.000E+00 6.000E+00 0.000E+00 ++ ++symfunction_short S 9 S Cu 2.222E-01 -1 1.000E+00 6.000E+00 0.000E+00 ++symfunction_short S 9 S Cu 2.222E-01 1 1.000E+00 6.000E+00 0.000E+00 ++symfunction_short S 9 S Cu 2.222E-01 -1 6.000E+00 6.000E+00 0.000E+00 ++symfunction_short S 9 S Cu 2.222E-01 1 6.000E+00 6.000E+00 0.000E+00 ++symfunction_short S 9 S Cu 4.082E-02 -1 1.000E+00 6.000E+00 0.000E+00 ++symfunction_short S 9 S Cu 4.082E-02 1 1.000E+00 6.000E+00 0.000E+00 ++symfunction_short S 9 S Cu 4.082E-02 -1 6.000E+00 6.000E+00 0.000E+00 ++symfunction_short S 9 S Cu 4.082E-02 1 6.000E+00 6.000E+00 0.000E+00 ++symfunction_short S 9 S Cu 1.653E-02 -1 1.000E+00 6.000E+00 0.000E+00 ++symfunction_short S 9 S Cu 1.653E-02 1 1.000E+00 6.000E+00 0.000E+00 ++symfunction_short S 9 S Cu 1.653E-02 -1 6.000E+00 6.000E+00 0.000E+00 ++symfunction_short S 9 S Cu 1.653E-02 1 6.000E+00 6.000E+00 0.000E+00 ++ ++symfunction_short S 9 Cu Cu 2.222E-01 -1 1.000E+00 6.000E+00 0.000E+00 ++symfunction_short S 9 Cu Cu 2.222E-01 1 1.000E+00 6.000E+00 0.000E+00 ++# symfunction_short S 9 Cu Cu 2.222E-01 -1 6.000E+00 6.000E+00 0.000E+00 ++symfunction_short S 9 Cu Cu 2.222E-01 1 6.000E+00 6.000E+00 0.000E+00 ++symfunction_short S 9 Cu Cu 4.082E-02 -1 1.000E+00 6.000E+00 0.000E+00 ++symfunction_short S 9 Cu Cu 4.082E-02 1 1.000E+00 6.000E+00 0.000E+00 ++symfunction_short S 9 Cu Cu 4.082E-02 -1 6.000E+00 6.000E+00 0.000E+00 ++symfunction_short S 9 Cu Cu 4.082E-02 1 6.000E+00 6.000E+00 0.000E+00 ++symfunction_short S 9 Cu Cu 1.653E-02 -1 1.000E+00 6.000E+00 0.000E+00 ++symfunction_short S 9 Cu Cu 1.653E-02 1 1.000E+00 6.000E+00 0.000E+00 ++symfunction_short S 9 Cu Cu 1.653E-02 -1 6.000E+00 6.000E+00 0.000E+00 ++symfunction_short S 9 Cu Cu 1.653E-02 1 6.000E+00 6.000E+00 0.000E+00 ++ ++# Wide angular symmetry functions for element Cu ++symfunction_short Cu 9 S S 2.222E-01 -1 1.000E+00 6.000E+00 0.000E+00 ++symfunction_short Cu 9 S S 2.222E-01 1 1.000E+00 6.000E+00 0.000E+00 ++# symfunction_short Cu 9 S S 2.222E-01 -1 6.000E+00 6.000E+00 0.000E+00 ++symfunction_short Cu 9 S S 2.222E-01 1 6.000E+00 6.000E+00 0.000E+00 ++symfunction_short Cu 9 S S 4.082E-02 -1 1.000E+00 6.000E+00 0.000E+00 ++symfunction_short Cu 9 S S 4.082E-02 1 1.000E+00 6.000E+00 0.000E+00 ++symfunction_short Cu 9 S S 4.082E-02 -1 6.000E+00 6.000E+00 0.000E+00 ++symfunction_short Cu 9 S S 4.082E-02 1 6.000E+00 6.000E+00 0.000E+00 ++symfunction_short Cu 9 S S 1.653E-02 -1 1.000E+00 6.000E+00 0.000E+00 ++symfunction_short Cu 9 S S 1.653E-02 1 1.000E+00 6.000E+00 0.000E+00 ++symfunction_short Cu 9 S S 1.653E-02 -1 6.000E+00 6.000E+00 0.000E+00 ++symfunction_short Cu 9 S S 1.653E-02 1 6.000E+00 6.000E+00 0.000E+00 ++ ++symfunction_short Cu 9 S Cu 2.222E-01 -1 1.000E+00 6.000E+00 0.000E+00 ++symfunction_short Cu 9 S Cu 2.222E-01 1 1.000E+00 6.000E+00 0.000E+00 ++# symfunction_short Cu 9 S Cu 2.222E-01 -1 6.000E+00 6.000E+00 0.000E+00 ++symfunction_short Cu 9 S Cu 2.222E-01 1 6.000E+00 6.000E+00 0.000E+00 ++symfunction_short Cu 9 S Cu 4.082E-02 -1 1.000E+00 6.000E+00 0.000E+00 ++symfunction_short Cu 9 S Cu 4.082E-02 1 1.000E+00 6.000E+00 0.000E+00 ++symfunction_short Cu 9 S Cu 4.082E-02 -1 6.000E+00 6.000E+00 0.000E+00 ++symfunction_short Cu 9 S Cu 4.082E-02 1 6.000E+00 6.000E+00 0.000E+00 ++symfunction_short Cu 9 S Cu 1.653E-02 -1 1.000E+00 6.000E+00 0.000E+00 ++symfunction_short Cu 9 S Cu 1.653E-02 1 1.000E+00 6.000E+00 0.000E+00 ++symfunction_short Cu 9 S Cu 1.653E-02 -1 6.000E+00 6.000E+00 0.000E+00 ++symfunction_short Cu 9 S Cu 1.653E-02 1 6.000E+00 6.000E+00 0.000E+00 ++ ++symfunction_short Cu 9 Cu Cu 2.222E-01 -1 1.000E+00 6.000E+00 0.000E+00 ++symfunction_short Cu 9 Cu Cu 2.222E-01 1 1.000E+00 6.000E+00 0.000E+00 ++# symfunction_short Cu 9 Cu Cu 2.222E-01 -1 6.000E+00 6.000E+00 0.000E+00 ++# symfunction_short Cu 9 Cu Cu 2.222E-01 1 6.000E+00 6.000E+00 0.000E+00 ++symfunction_short Cu 9 Cu Cu 4.082E-02 -1 1.000E+00 6.000E+00 0.000E+00 ++symfunction_short Cu 9 Cu Cu 4.082E-02 1 1.000E+00 6.000E+00 0.000E+00 ++symfunction_short Cu 9 Cu Cu 4.082E-02 -1 6.000E+00 6.000E+00 0.000E+00 ++symfunction_short Cu 9 Cu Cu 4.082E-02 1 6.000E+00 6.000E+00 0.000E+00 ++symfunction_short Cu 9 Cu Cu 1.653E-02 -1 1.000E+00 6.000E+00 0.000E+00 ++symfunction_short Cu 9 Cu Cu 1.653E-02 1 1.000E+00 6.000E+00 0.000E+00 ++symfunction_short Cu 9 Cu Cu 1.653E-02 -1 6.000E+00 6.000E+00 0.000E+00 ++symfunction_short Cu 9 Cu Cu 1.653E-02 1 6.000E+00 6.000E+00 0.000E+00 ++ +diff --git a/examples/interface-LAMMPS/Cu2S_PBE_external/nnp-data/nnp-train.log.0000 b/examples/interface-LAMMPS/Cu2S_PBE_external/nnp-data/nnp-train.log.0000 +new file mode 100644 +index 0000000..6a0ea99 +--- /dev/null ++++ b/examples/interface-LAMMPS/Cu2S_PBE_external/nnp-data/nnp-train.log.0000 +@@ -0,0 +1,1084 @@ ++ ++*** SETUP: MPI **************************************************************** ++ ++Number of processors: 16 ++Process 1 of 16 (rank 0): n51-048.vsc3plus.xcat ++Process 2 of 16 (rank 1): n51-048.vsc3plus.xcat ++Process 3 of 16 (rank 2): n51-048.vsc3plus.xcat ++Process 4 of 16 (rank 3): n51-048.vsc3plus.xcat ++Process 5 of 16 (rank 4): n51-048.vsc3plus.xcat ++Process 6 of 16 (rank 5): n51-048.vsc3plus.xcat ++Process 7 of 16 (rank 6): n51-048.vsc3plus.xcat ++Process 8 of 16 (rank 7): n51-048.vsc3plus.xcat ++Process 9 of 16 (rank 8): n51-048.vsc3plus.xcat ++Process 10 of 16 (rank 9): n51-048.vsc3plus.xcat ++Process 11 of 16 (rank 10): n51-048.vsc3plus.xcat ++Process 12 of 16 (rank 11): n51-048.vsc3plus.xcat ++Process 13 of 16 (rank 12): n51-048.vsc3plus.xcat ++Process 14 of 16 (rank 13): n51-048.vsc3plus.xcat ++Process 15 of 16 (rank 14): n51-048.vsc3plus.xcat ++Process 16 of 16 (rank 15): n51-048.vsc3plus.xcat ++******************************************************************************* ++ ++******************************************************************************* ++ ++ NNP LIBRARY v0.1.0 ++ ------------------ ++ ++Git branch : master ++Git revision: 7f7427e (7f7427e692ba496c08cde43f02c65ec58de915fa) ++ ++******************************************************************************* ++ ++*** SETUP: SETTINGS FILE ****************************************************** ++ ++Settings file name: input.nn ++Read 321 lines. ++Found 182 lines with keywords. ++******************************************************************************* ++ ++*** SETUP: NORMALIZATION ****************************************************** ++ ++Data set normalization is used. ++Mean energy per atom : -3.8640662064628053E+00 ++Conversion factor energy : 7.3890846653659121E+00 ++Conversion factor length : 6.1376931796181502E+00 ++******************************************************************************* ++ ++*** SETUP: ELEMENT MAP ******************************************************** ++ ++Number of element strings found: 2 ++Element 0: S ( 16) ++Element 1: Cu ( 29) ++******************************************************************************* ++ ++*** SETUP: ELEMENTS *********************************************************** ++ ++Number of elements is consistent: 2 ++Atomic energy offsets per element: ++Element 0: 0.00000000E+00 ++Element 1: 0.00000000E+00 ++******************************************************************************* ++ ++*** SETUP: CUTOFF FUNCTIONS *************************************************** ++ ++Parameter alpha for inner cutoff: 0.000000 ++Inner cutoff = Symmetry function cutoff * alpha ++Equal cutoff function type for all symmetry functions: ++CutoffFunction::CT_POLY2 (6) ++x := (r - rc * alpha) / (rc - rc * alpha) ++f(x) = ((15 - 6x)x - 10)x^3 + 1 ++******************************************************************************* ++ ++*** SETUP: SYMMETRY FUNCTIONS ************************************************* ++ ++Abbreviations: ++-------------- ++ind .... Symmetry function index. ++ec ..... Central atom element. ++ty ..... Symmetry function type. ++e1 ..... Neighbor 1 element. ++e2 ..... Neighbor 2 element. ++eta .... Gaussian width eta. ++rs ..... Shift distance of Gaussian. ++la ..... Angle prefactor lambda. ++zeta ... Angle term exponent zeta. ++rc ..... Cutoff radius. ++ct ..... Cutoff type. ++ca ..... Cutoff alpha. ++ln ..... Line number in settings file. ++ ++Short range atomic symmetry functions element S : ++------------------------------------------------------------------------------- ++ ind ec ty e1 e2 eta rs la zeta rc ct ca ln ++------------------------------------------------------------------------------- ++ 1 S 2 S 5.309E-02 9.207E+00 3.683E+01 6 0.00 105 ++ 2 S 2 Cu 5.309E-02 9.207E+00 3.683E+01 6 0.00 115 ++ 3 S 2 S 5.309E-02 1.228E+01 3.683E+01 6 0.00 106 ++ 4 S 2 Cu 5.309E-02 1.228E+01 3.683E+01 6 0.00 116 ++ 5 S 2 S 5.309E-02 1.534E+01 3.683E+01 6 0.00 107 ++ 6 S 2 Cu 5.309E-02 1.534E+01 3.683E+01 6 0.00 117 ++ 7 S 2 Cu 5.309E-02 1.841E+01 3.683E+01 6 0.00 118 ++ 8 S 3 S S 4.388E-04 0.000E+00 -1 1.0 3.683E+01 6 0.00 163 ++ 9 S 3 S Cu 4.388E-04 0.000E+00 -1 1.0 3.683E+01 6 0.00 176 ++ 10 S 3 Cu Cu 4.388E-04 0.000E+00 -1 1.0 3.683E+01 6 0.00 189 ++ 11 S 3 S S 4.388E-04 0.000E+00 1 1.0 3.683E+01 6 0.00 164 ++ 12 S 3 S Cu 4.388E-04 0.000E+00 1 1.0 3.683E+01 6 0.00 177 ++ 13 S 3 Cu Cu 4.388E-04 0.000E+00 1 1.0 3.683E+01 6 0.00 190 ++ 14 S 3 S S 4.388E-04 0.000E+00 -1 6.0 3.683E+01 6 0.00 165 ++ 15 S 3 S Cu 4.388E-04 0.000E+00 -1 6.0 3.683E+01 6 0.00 178 ++ 16 S 3 Cu Cu 4.388E-04 0.000E+00 -1 6.0 3.683E+01 6 0.00 191 ++ 17 S 3 S S 4.388E-04 0.000E+00 1 6.0 3.683E+01 6 0.00 166 ++ 18 S 3 S Cu 4.388E-04 0.000E+00 1 6.0 3.683E+01 6 0.00 179 ++ 19 S 3 Cu Cu 4.388E-04 0.000E+00 1 6.0 3.683E+01 6 0.00 192 ++ 20 S 3 S S 1.084E-03 0.000E+00 -1 1.0 3.683E+01 6 0.00 159 ++ 21 S 3 S Cu 1.084E-03 0.000E+00 -1 1.0 3.683E+01 6 0.00 172 ++ 22 S 3 Cu Cu 1.084E-03 0.000E+00 -1 1.0 3.683E+01 6 0.00 185 ++ 23 S 3 S S 1.084E-03 0.000E+00 1 1.0 3.683E+01 6 0.00 160 ++ 24 S 3 S Cu 1.084E-03 0.000E+00 1 1.0 3.683E+01 6 0.00 173 ++ 25 S 3 Cu Cu 1.084E-03 0.000E+00 1 1.0 3.683E+01 6 0.00 186 ++ 26 S 3 S S 1.084E-03 0.000E+00 -1 6.0 3.683E+01 6 0.00 161 ++ 27 S 3 S Cu 1.084E-03 0.000E+00 -1 6.0 3.683E+01 6 0.00 174 ++ 28 S 3 Cu Cu 1.084E-03 0.000E+00 -1 6.0 3.683E+01 6 0.00 187 ++ 29 S 3 S S 1.084E-03 0.000E+00 1 6.0 3.683E+01 6 0.00 162 ++ 30 S 3 S Cu 1.084E-03 0.000E+00 1 6.0 3.683E+01 6 0.00 175 ++ 31 S 3 Cu Cu 1.084E-03 0.000E+00 1 6.0 3.683E+01 6 0.00 188 ++ 32 S 3 S S 5.898E-03 0.000E+00 -1 1.0 3.683E+01 6 0.00 155 ++ 33 S 3 S Cu 5.898E-03 0.000E+00 -1 1.0 3.683E+01 6 0.00 168 ++ 34 S 3 S S 5.898E-03 0.000E+00 1 1.0 3.683E+01 6 0.00 156 ++ 35 S 3 S Cu 5.898E-03 0.000E+00 1 1.0 3.683E+01 6 0.00 169 ++ 36 S 3 Cu Cu 5.898E-03 0.000E+00 1 1.0 3.683E+01 6 0.00 182 ++ 37 S 3 S S 5.898E-03 0.000E+00 1 6.0 3.683E+01 6 0.00 158 ++ 38 S 3 S Cu 5.898E-03 0.000E+00 1 6.0 3.683E+01 6 0.00 171 ++ 39 S 9 S S 4.388E-04 0.000E+00 -1 1.0 3.683E+01 6 0.00 251 ++ 40 S 9 S Cu 4.388E-04 0.000E+00 -1 1.0 3.683E+01 6 0.00 264 ++ 41 S 9 Cu Cu 4.388E-04 0.000E+00 -1 1.0 3.683E+01 6 0.00 277 ++ 42 S 9 S S 4.388E-04 0.000E+00 1 1.0 3.683E+01 6 0.00 252 ++ 43 S 9 S Cu 4.388E-04 0.000E+00 1 1.0 3.683E+01 6 0.00 265 ++ 44 S 9 Cu Cu 4.388E-04 0.000E+00 1 1.0 3.683E+01 6 0.00 278 ++ 45 S 9 S S 4.388E-04 0.000E+00 -1 6.0 3.683E+01 6 0.00 253 ++ 46 S 9 S Cu 4.388E-04 0.000E+00 -1 6.0 3.683E+01 6 0.00 266 ++ 47 S 9 Cu Cu 4.388E-04 0.000E+00 -1 6.0 3.683E+01 6 0.00 279 ++ 48 S 9 S S 4.388E-04 0.000E+00 1 6.0 3.683E+01 6 0.00 254 ++ 49 S 9 S Cu 4.388E-04 0.000E+00 1 6.0 3.683E+01 6 0.00 267 ++ 50 S 9 Cu Cu 4.388E-04 0.000E+00 1 6.0 3.683E+01 6 0.00 280 ++ 51 S 9 S S 1.084E-03 0.000E+00 -1 1.0 3.683E+01 6 0.00 247 ++ 52 S 9 S Cu 1.084E-03 0.000E+00 -1 1.0 3.683E+01 6 0.00 260 ++ 53 S 9 Cu Cu 1.084E-03 0.000E+00 -1 1.0 3.683E+01 6 0.00 273 ++ 54 S 9 S S 1.084E-03 0.000E+00 1 1.0 3.683E+01 6 0.00 248 ++ 55 S 9 S Cu 1.084E-03 0.000E+00 1 1.0 3.683E+01 6 0.00 261 ++ 56 S 9 Cu Cu 1.084E-03 0.000E+00 1 1.0 3.683E+01 6 0.00 274 ++ 57 S 9 S S 1.084E-03 0.000E+00 -1 6.0 3.683E+01 6 0.00 249 ++ 58 S 9 S Cu 1.084E-03 0.000E+00 -1 6.0 3.683E+01 6 0.00 262 ++ 59 S 9 Cu Cu 1.084E-03 0.000E+00 -1 6.0 3.683E+01 6 0.00 275 ++ 60 S 9 S S 1.084E-03 0.000E+00 1 6.0 3.683E+01 6 0.00 250 ++ 61 S 9 S Cu 1.084E-03 0.000E+00 1 6.0 3.683E+01 6 0.00 263 ++ 62 S 9 Cu Cu 1.084E-03 0.000E+00 1 6.0 3.683E+01 6 0.00 276 ++ 63 S 9 S S 5.898E-03 0.000E+00 -1 1.0 3.683E+01 6 0.00 243 ++ 64 S 9 S Cu 5.898E-03 0.000E+00 -1 1.0 3.683E+01 6 0.00 256 ++ 65 S 9 Cu Cu 5.898E-03 0.000E+00 -1 1.0 3.683E+01 6 0.00 269 ++ 66 S 9 S S 5.898E-03 0.000E+00 1 1.0 3.683E+01 6 0.00 244 ++ 67 S 9 S Cu 5.898E-03 0.000E+00 1 1.0 3.683E+01 6 0.00 257 ++ 68 S 9 Cu Cu 5.898E-03 0.000E+00 1 1.0 3.683E+01 6 0.00 270 ++ 69 S 9 S Cu 5.898E-03 0.000E+00 -1 6.0 3.683E+01 6 0.00 258 ++ 70 S 9 S S 5.898E-03 0.000E+00 1 6.0 3.683E+01 6 0.00 246 ++ 71 S 9 S Cu 5.898E-03 0.000E+00 1 6.0 3.683E+01 6 0.00 259 ++ 72 S 9 Cu Cu 5.898E-03 0.000E+00 1 6.0 3.683E+01 6 0.00 272 ++------------------------------------------------------------------------------- ++Short range atomic symmetry functions element Cu : ++------------------------------------------------------------------------------- ++ ind ec ty e1 e2 eta rs la zeta rc ct ca ln ++------------------------------------------------------------------------------- ++ 1 Cu 2 S 5.309E-02 9.207E+00 3.683E+01 6 0.00 126 ++ 2 Cu 2 S 5.309E-02 1.228E+01 3.683E+01 6 0.00 127 ++ 3 Cu 2 Cu 5.309E-02 1.228E+01 3.683E+01 6 0.00 137 ++ 4 Cu 2 S 5.309E-02 1.534E+01 3.683E+01 6 0.00 128 ++ 5 Cu 2 Cu 5.309E-02 1.534E+01 3.683E+01 6 0.00 138 ++ 6 Cu 2 S 5.309E-02 1.841E+01 3.683E+01 6 0.00 129 ++ 7 Cu 2 Cu 5.309E-02 1.841E+01 3.683E+01 6 0.00 139 ++ 8 Cu 2 S 5.309E-02 2.455E+01 3.683E+01 6 0.00 131 ++ 9 Cu 2 S 5.309E-02 3.069E+01 3.683E+01 6 0.00 133 ++ 10 Cu 3 S S 4.388E-04 0.000E+00 -1 1.0 3.683E+01 6 0.00 203 ++ 11 Cu 3 S Cu 4.388E-04 0.000E+00 -1 1.0 3.683E+01 6 0.00 216 ++ 12 Cu 3 Cu Cu 4.388E-04 0.000E+00 -1 1.0 3.683E+01 6 0.00 229 ++ 13 Cu 3 S S 4.388E-04 0.000E+00 1 1.0 3.683E+01 6 0.00 204 ++ 14 Cu 3 S Cu 4.388E-04 0.000E+00 1 1.0 3.683E+01 6 0.00 217 ++ 15 Cu 3 Cu Cu 4.388E-04 0.000E+00 1 1.0 3.683E+01 6 0.00 230 ++ 16 Cu 3 S S 4.388E-04 0.000E+00 -1 6.0 3.683E+01 6 0.00 205 ++ 17 Cu 3 Cu Cu 4.388E-04 0.000E+00 -1 6.0 3.683E+01 6 0.00 231 ++ 18 Cu 3 S S 4.388E-04 0.000E+00 1 6.0 3.683E+01 6 0.00 206 ++ 19 Cu 3 S Cu 4.388E-04 0.000E+00 1 6.0 3.683E+01 6 0.00 219 ++ 20 Cu 3 Cu Cu 4.388E-04 0.000E+00 1 6.0 3.683E+01 6 0.00 232 ++ 21 Cu 3 S S 1.084E-03 0.000E+00 -1 1.0 3.683E+01 6 0.00 199 ++ 22 Cu 3 S Cu 1.084E-03 0.000E+00 -1 1.0 3.683E+01 6 0.00 212 ++ 23 Cu 3 Cu Cu 1.084E-03 0.000E+00 -1 1.0 3.683E+01 6 0.00 225 ++ 24 Cu 3 S S 1.084E-03 0.000E+00 1 1.0 3.683E+01 6 0.00 200 ++ 25 Cu 3 S Cu 1.084E-03 0.000E+00 1 1.0 3.683E+01 6 0.00 213 ++ 26 Cu 3 Cu Cu 1.084E-03 0.000E+00 1 1.0 3.683E+01 6 0.00 226 ++ 27 Cu 3 S S 1.084E-03 0.000E+00 -1 6.0 3.683E+01 6 0.00 201 ++ 28 Cu 3 Cu Cu 1.084E-03 0.000E+00 -1 6.0 3.683E+01 6 0.00 227 ++ 29 Cu 3 S S 1.084E-03 0.000E+00 1 6.0 3.683E+01 6 0.00 202 ++ 30 Cu 3 S Cu 1.084E-03 0.000E+00 1 6.0 3.683E+01 6 0.00 215 ++ 31 Cu 3 Cu Cu 1.084E-03 0.000E+00 1 6.0 3.683E+01 6 0.00 228 ++ 32 Cu 3 S S 5.898E-03 0.000E+00 -1 1.0 3.683E+01 6 0.00 195 ++ 33 Cu 3 S S 5.898E-03 0.000E+00 1 1.0 3.683E+01 6 0.00 196 ++ 34 Cu 3 S S 5.898E-03 0.000E+00 1 6.0 3.683E+01 6 0.00 198 ++ 35 Cu 9 S S 4.388E-04 0.000E+00 -1 1.0 3.683E+01 6 0.00 291 ++ 36 Cu 9 S Cu 4.388E-04 0.000E+00 -1 1.0 3.683E+01 6 0.00 304 ++ 37 Cu 9 Cu Cu 4.388E-04 0.000E+00 -1 1.0 3.683E+01 6 0.00 317 ++ 38 Cu 9 S S 4.388E-04 0.000E+00 1 1.0 3.683E+01 6 0.00 292 ++ 39 Cu 9 S Cu 4.388E-04 0.000E+00 1 1.0 3.683E+01 6 0.00 305 ++ 40 Cu 9 Cu Cu 4.388E-04 0.000E+00 1 1.0 3.683E+01 6 0.00 318 ++ 41 Cu 9 S S 4.388E-04 0.000E+00 -1 6.0 3.683E+01 6 0.00 293 ++ 42 Cu 9 S Cu 4.388E-04 0.000E+00 -1 6.0 3.683E+01 6 0.00 306 ++ 43 Cu 9 Cu Cu 4.388E-04 0.000E+00 -1 6.0 3.683E+01 6 0.00 319 ++ 44 Cu 9 S S 4.388E-04 0.000E+00 1 6.0 3.683E+01 6 0.00 294 ++ 45 Cu 9 S Cu 4.388E-04 0.000E+00 1 6.0 3.683E+01 6 0.00 307 ++ 46 Cu 9 Cu Cu 4.388E-04 0.000E+00 1 6.0 3.683E+01 6 0.00 320 ++ 47 Cu 9 S S 1.084E-03 0.000E+00 -1 1.0 3.683E+01 6 0.00 287 ++ 48 Cu 9 S Cu 1.084E-03 0.000E+00 -1 1.0 3.683E+01 6 0.00 300 ++ 49 Cu 9 Cu Cu 1.084E-03 0.000E+00 -1 1.0 3.683E+01 6 0.00 313 ++ 50 Cu 9 S S 1.084E-03 0.000E+00 1 1.0 3.683E+01 6 0.00 288 ++ 51 Cu 9 S Cu 1.084E-03 0.000E+00 1 1.0 3.683E+01 6 0.00 301 ++ 52 Cu 9 Cu Cu 1.084E-03 0.000E+00 1 1.0 3.683E+01 6 0.00 314 ++ 53 Cu 9 S S 1.084E-03 0.000E+00 -1 6.0 3.683E+01 6 0.00 289 ++ 54 Cu 9 S Cu 1.084E-03 0.000E+00 -1 6.0 3.683E+01 6 0.00 302 ++ 55 Cu 9 Cu Cu 1.084E-03 0.000E+00 -1 6.0 3.683E+01 6 0.00 315 ++ 56 Cu 9 S S 1.084E-03 0.000E+00 1 6.0 3.683E+01 6 0.00 290 ++ 57 Cu 9 S Cu 1.084E-03 0.000E+00 1 6.0 3.683E+01 6 0.00 303 ++ 58 Cu 9 Cu Cu 1.084E-03 0.000E+00 1 6.0 3.683E+01 6 0.00 316 ++ 59 Cu 9 S S 5.898E-03 0.000E+00 -1 1.0 3.683E+01 6 0.00 283 ++ 60 Cu 9 S Cu 5.898E-03 0.000E+00 -1 1.0 3.683E+01 6 0.00 296 ++ 61 Cu 9 Cu Cu 5.898E-03 0.000E+00 -1 1.0 3.683E+01 6 0.00 309 ++ 62 Cu 9 S S 5.898E-03 0.000E+00 1 1.0 3.683E+01 6 0.00 284 ++ 63 Cu 9 S Cu 5.898E-03 0.000E+00 1 1.0 3.683E+01 6 0.00 297 ++ 64 Cu 9 Cu Cu 5.898E-03 0.000E+00 1 1.0 3.683E+01 6 0.00 310 ++ 65 Cu 9 S S 5.898E-03 0.000E+00 1 6.0 3.683E+01 6 0.00 286 ++ 66 Cu 9 S Cu 5.898E-03 0.000E+00 1 6.0 3.683E+01 6 0.00 299 ++------------------------------------------------------------------------------- ++Minimum cutoff radius for element S: 36.826159 ++Minimum cutoff radius for element Cu: 36.826159 ++Maximum cutoff radius (global) : 36.826159 ++******************************************************************************* ++ ++*** SETUP: SYMMETRY FUNCTION GROUPS ******************************************* ++ ++Abbreviations: ++-------------- ++ind .... Symmetry function group index. ++ec ..... Central atom element. ++ty ..... Symmetry function type. ++e1 ..... Neighbor 1 element. ++e2 ..... Neighbor 2 element. ++eta .... Gaussian width eta. ++rs ..... Shift distance of Gaussian. ++la ..... Angle prefactor lambda. ++zeta ... Angle term exponent zeta. ++rc ..... Cutoff radius. ++ct ..... Cutoff type. ++ca ..... Cutoff alpha. ++ln ..... Line number in settings file. ++mi ..... Member index. ++sfi .... Symmetry function index. ++e ...... Recalculate exponential term. ++ ++Short range atomic symmetry function groups element S : ++------------------------------------------------------------------------------- ++ ind ec ty e1 e2 eta rs la zeta rc ct ca ln mi sfi e ++------------------------------------------------------------------------------- ++ 1 S 2 S * * 3.683E+01 6 0.00 * * * ++ - - - - 5.309E-02 9.207E+00 - - - 104 1 1 ++ - - - - 5.309E-02 1.228E+01 - - - 105 2 3 ++ - - - - 5.309E-02 1.534E+01 - - - 106 3 5 ++ 2 S 2 Cu * * 3.683E+01 6 0.00 * * * ++ - - - - 5.309E-02 9.207E+00 - - - 114 1 2 ++ - - - - 5.309E-02 1.228E+01 - - - 115 2 4 ++ - - - - 5.309E-02 1.534E+01 - - - 116 3 6 ++ - - - - 5.309E-02 1.841E+01 - - - 117 4 7 ++ 3 S 3 S S * * * * 3.683E+01 6 0.00 * * * * ++ - - - - - 4.388E-04 0.000E+00 -1 1.0 - - - 162 1 8 1 ++ - - - - - 4.388E-04 0.000E+00 1 1.0 - - - 163 2 11 0 ++ - - - - - 4.388E-04 0.000E+00 -1 6.0 - - - 164 3 14 0 ++ - - - - - 4.388E-04 0.000E+00 1 6.0 - - - 165 4 17 0 ++ - - - - - 1.084E-03 0.000E+00 -1 1.0 - - - 158 5 20 1 ++ - - - - - 1.084E-03 0.000E+00 1 1.0 - - - 159 6 23 0 ++ - - - - - 1.084E-03 0.000E+00 -1 6.0 - - - 160 7 26 0 ++ - - - - - 1.084E-03 0.000E+00 1 6.0 - - - 161 8 29 0 ++ - - - - - 5.898E-03 0.000E+00 -1 1.0 - - - 154 9 32 1 ++ - - - - - 5.898E-03 0.000E+00 1 1.0 - - - 155 10 34 0 ++ - - - - - 5.898E-03 0.000E+00 1 6.0 - - - 157 11 37 0 ++ 4 S 3 S Cu * * * * 3.683E+01 6 0.00 * * * * ++ - - - - - 4.388E-04 0.000E+00 -1 1.0 - - - 175 1 9 1 ++ - - - - - 4.388E-04 0.000E+00 1 1.0 - - - 176 2 12 0 ++ - - - - - 4.388E-04 0.000E+00 -1 6.0 - - - 177 3 15 0 ++ - - - - - 4.388E-04 0.000E+00 1 6.0 - - - 178 4 18 0 ++ - - - - - 1.084E-03 0.000E+00 -1 1.0 - - - 171 5 21 1 ++ - - - - - 1.084E-03 0.000E+00 1 1.0 - - - 172 6 24 0 ++ - - - - - 1.084E-03 0.000E+00 -1 6.0 - - - 173 7 27 0 ++ - - - - - 1.084E-03 0.000E+00 1 6.0 - - - 174 8 30 0 ++ - - - - - 5.898E-03 0.000E+00 -1 1.0 - - - 167 9 33 1 ++ - - - - - 5.898E-03 0.000E+00 1 1.0 - - - 168 10 35 0 ++ - - - - - 5.898E-03 0.000E+00 1 6.0 - - - 170 11 38 0 ++ 5 S 3 Cu Cu * * * * 3.683E+01 6 0.00 * * * * ++ - - - - - 4.388E-04 0.000E+00 -1 1.0 - - - 188 1 10 1 ++ - - - - - 4.388E-04 0.000E+00 1 1.0 - - - 189 2 13 0 ++ - - - - - 4.388E-04 0.000E+00 -1 6.0 - - - 190 3 16 0 ++ - - - - - 4.388E-04 0.000E+00 1 6.0 - - - 191 4 19 0 ++ - - - - - 1.084E-03 0.000E+00 -1 1.0 - - - 184 5 22 1 ++ - - - - - 1.084E-03 0.000E+00 1 1.0 - - - 185 6 25 0 ++ - - - - - 1.084E-03 0.000E+00 -1 6.0 - - - 186 7 28 0 ++ - - - - - 1.084E-03 0.000E+00 1 6.0 - - - 187 8 31 0 ++ - - - - - 5.898E-03 0.000E+00 1 1.0 - - - 181 9 36 1 ++ 6 S 9 S S * * * * 3.683E+01 6 0.00 * * * * ++ - - - - - 4.388E-04 0.000E+00 -1 1.0 - - - 250 1 39 1 ++ - - - - - 4.388E-04 0.000E+00 1 1.0 - - - 251 2 42 0 ++ - - - - - 4.388E-04 0.000E+00 -1 6.0 - - - 252 3 45 0 ++ - - - - - 4.388E-04 0.000E+00 1 6.0 - - - 253 4 48 0 ++ - - - - - 1.084E-03 0.000E+00 -1 1.0 - - - 246 5 51 1 ++ - - - - - 1.084E-03 0.000E+00 1 1.0 - - - 247 6 54 0 ++ - - - - - 1.084E-03 0.000E+00 -1 6.0 - - - 248 7 57 0 ++ - - - - - 1.084E-03 0.000E+00 1 6.0 - - - 249 8 60 0 ++ - - - - - 5.898E-03 0.000E+00 -1 1.0 - - - 242 9 63 1 ++ - - - - - 5.898E-03 0.000E+00 1 1.0 - - - 243 10 66 0 ++ - - - - - 5.898E-03 0.000E+00 1 6.0 - - - 245 11 70 0 ++ 7 S 9 S Cu * * * * 3.683E+01 6 0.00 * * * * ++ - - - - - 4.388E-04 0.000E+00 -1 1.0 - - - 263 1 40 1 ++ - - - - - 4.388E-04 0.000E+00 1 1.0 - - - 264 2 43 0 ++ - - - - - 4.388E-04 0.000E+00 -1 6.0 - - - 265 3 46 0 ++ - - - - - 4.388E-04 0.000E+00 1 6.0 - - - 266 4 49 0 ++ - - - - - 1.084E-03 0.000E+00 -1 1.0 - - - 259 5 52 1 ++ - - - - - 1.084E-03 0.000E+00 1 1.0 - - - 260 6 55 0 ++ - - - - - 1.084E-03 0.000E+00 -1 6.0 - - - 261 7 58 0 ++ - - - - - 1.084E-03 0.000E+00 1 6.0 - - - 262 8 61 0 ++ - - - - - 5.898E-03 0.000E+00 -1 1.0 - - - 255 9 64 1 ++ - - - - - 5.898E-03 0.000E+00 1 1.0 - - - 256 10 67 0 ++ - - - - - 5.898E-03 0.000E+00 -1 6.0 - - - 257 11 69 0 ++ - - - - - 5.898E-03 0.000E+00 1 6.0 - - - 258 12 71 0 ++ 8 S 9 Cu Cu * * * * 3.683E+01 6 0.00 * * * * ++ - - - - - 4.388E-04 0.000E+00 -1 1.0 - - - 276 1 41 1 ++ - - - - - 4.388E-04 0.000E+00 1 1.0 - - - 277 2 44 0 ++ - - - - - 4.388E-04 0.000E+00 -1 6.0 - - - 278 3 47 0 ++ - - - - - 4.388E-04 0.000E+00 1 6.0 - - - 279 4 50 0 ++ - - - - - 1.084E-03 0.000E+00 -1 1.0 - - - 272 5 53 1 ++ - - - - - 1.084E-03 0.000E+00 1 1.0 - - - 273 6 56 0 ++ - - - - - 1.084E-03 0.000E+00 -1 6.0 - - - 274 7 59 0 ++ - - - - - 1.084E-03 0.000E+00 1 6.0 - - - 275 8 62 0 ++ - - - - - 5.898E-03 0.000E+00 -1 1.0 - - - 268 9 65 1 ++ - - - - - 5.898E-03 0.000E+00 1 1.0 - - - 269 10 68 0 ++ - - - - - 5.898E-03 0.000E+00 1 6.0 - - - 271 11 72 0 ++------------------------------------------------------------------------------- ++Short range atomic symmetry function groups element Cu : ++------------------------------------------------------------------------------- ++ ind ec ty e1 e2 eta rs la zeta rc ct ca ln mi sfi e ++------------------------------------------------------------------------------- ++ 1 Cu 2 S * * 3.683E+01 6 0.00 * * * ++ - - - - 5.309E-02 9.207E+00 - - - 125 1 1 ++ - - - - 5.309E-02 1.228E+01 - - - 126 2 2 ++ - - - - 5.309E-02 1.534E+01 - - - 127 3 4 ++ - - - - 5.309E-02 1.841E+01 - - - 128 4 6 ++ - - - - 5.309E-02 2.455E+01 - - - 130 5 8 ++ - - - - 5.309E-02 3.069E+01 - - - 132 6 9 ++ 2 Cu 2 Cu * * 3.683E+01 6 0.00 * * * ++ - - - - 5.309E-02 1.228E+01 - - - 136 1 3 ++ - - - - 5.309E-02 1.534E+01 - - - 137 2 5 ++ - - - - 5.309E-02 1.841E+01 - - - 138 3 7 ++ 3 Cu 3 S S * * * * 3.683E+01 6 0.00 * * * * ++ - - - - - 4.388E-04 0.000E+00 -1 1.0 - - - 202 1 10 1 ++ - - - - - 4.388E-04 0.000E+00 1 1.0 - - - 203 2 13 0 ++ - - - - - 4.388E-04 0.000E+00 -1 6.0 - - - 204 3 16 0 ++ - - - - - 4.388E-04 0.000E+00 1 6.0 - - - 205 4 18 0 ++ - - - - - 1.084E-03 0.000E+00 -1 1.0 - - - 198 5 21 1 ++ - - - - - 1.084E-03 0.000E+00 1 1.0 - - - 199 6 24 0 ++ - - - - - 1.084E-03 0.000E+00 -1 6.0 - - - 200 7 27 0 ++ - - - - - 1.084E-03 0.000E+00 1 6.0 - - - 201 8 29 0 ++ - - - - - 5.898E-03 0.000E+00 -1 1.0 - - - 194 9 32 1 ++ - - - - - 5.898E-03 0.000E+00 1 1.0 - - - 195 10 33 0 ++ - - - - - 5.898E-03 0.000E+00 1 6.0 - - - 197 11 34 0 ++ 4 Cu 3 S Cu * * * * 3.683E+01 6 0.00 * * * * ++ - - - - - 4.388E-04 0.000E+00 -1 1.0 - - - 215 1 11 1 ++ - - - - - 4.388E-04 0.000E+00 1 1.0 - - - 216 2 14 0 ++ - - - - - 4.388E-04 0.000E+00 1 6.0 - - - 218 3 19 0 ++ - - - - - 1.084E-03 0.000E+00 -1 1.0 - - - 211 4 22 1 ++ - - - - - 1.084E-03 0.000E+00 1 1.0 - - - 212 5 25 0 ++ - - - - - 1.084E-03 0.000E+00 1 6.0 - - - 214 6 30 0 ++ 5 Cu 3 Cu Cu * * * * 3.683E+01 6 0.00 * * * * ++ - - - - - 4.388E-04 0.000E+00 -1 1.0 - - - 228 1 12 1 ++ - - - - - 4.388E-04 0.000E+00 1 1.0 - - - 229 2 15 0 ++ - - - - - 4.388E-04 0.000E+00 -1 6.0 - - - 230 3 17 0 ++ - - - - - 4.388E-04 0.000E+00 1 6.0 - - - 231 4 20 0 ++ - - - - - 1.084E-03 0.000E+00 -1 1.0 - - - 224 5 23 1 ++ - - - - - 1.084E-03 0.000E+00 1 1.0 - - - 225 6 26 0 ++ - - - - - 1.084E-03 0.000E+00 -1 6.0 - - - 226 7 28 0 ++ - - - - - 1.084E-03 0.000E+00 1 6.0 - - - 227 8 31 0 ++ 6 Cu 9 S S * * * * 3.683E+01 6 0.00 * * * * ++ - - - - - 4.388E-04 0.000E+00 -1 1.0 - - - 290 1 35 1 ++ - - - - - 4.388E-04 0.000E+00 1 1.0 - - - 291 2 38 0 ++ - - - - - 4.388E-04 0.000E+00 -1 6.0 - - - 292 3 41 0 ++ - - - - - 4.388E-04 0.000E+00 1 6.0 - - - 293 4 44 0 ++ - - - - - 1.084E-03 0.000E+00 -1 1.0 - - - 286 5 47 1 ++ - - - - - 1.084E-03 0.000E+00 1 1.0 - - - 287 6 50 0 ++ - - - - - 1.084E-03 0.000E+00 -1 6.0 - - - 288 7 53 0 ++ - - - - - 1.084E-03 0.000E+00 1 6.0 - - - 289 8 56 0 ++ - - - - - 5.898E-03 0.000E+00 -1 1.0 - - - 282 9 59 1 ++ - - - - - 5.898E-03 0.000E+00 1 1.0 - - - 283 10 62 0 ++ - - - - - 5.898E-03 0.000E+00 1 6.0 - - - 285 11 65 0 ++ 7 Cu 9 S Cu * * * * 3.683E+01 6 0.00 * * * * ++ - - - - - 4.388E-04 0.000E+00 -1 1.0 - - - 303 1 36 1 ++ - - - - - 4.388E-04 0.000E+00 1 1.0 - - - 304 2 39 0 ++ - - - - - 4.388E-04 0.000E+00 -1 6.0 - - - 305 3 42 0 ++ - - - - - 4.388E-04 0.000E+00 1 6.0 - - - 306 4 45 0 ++ - - - - - 1.084E-03 0.000E+00 -1 1.0 - - - 299 5 48 1 ++ - - - - - 1.084E-03 0.000E+00 1 1.0 - - - 300 6 51 0 ++ - - - - - 1.084E-03 0.000E+00 -1 6.0 - - - 301 7 54 0 ++ - - - - - 1.084E-03 0.000E+00 1 6.0 - - - 302 8 57 0 ++ - - - - - 5.898E-03 0.000E+00 -1 1.0 - - - 295 9 60 1 ++ - - - - - 5.898E-03 0.000E+00 1 1.0 - - - 296 10 63 0 ++ - - - - - 5.898E-03 0.000E+00 1 6.0 - - - 298 11 66 0 ++ 8 Cu 9 Cu Cu * * * * 3.683E+01 6 0.00 * * * * ++ - - - - - 4.388E-04 0.000E+00 -1 1.0 - - - 316 1 37 1 ++ - - - - - 4.388E-04 0.000E+00 1 1.0 - - - 317 2 40 0 ++ - - - - - 4.388E-04 0.000E+00 -1 6.0 - - - 318 3 43 0 ++ - - - - - 4.388E-04 0.000E+00 1 6.0 - - - 319 4 46 0 ++ - - - - - 1.084E-03 0.000E+00 -1 1.0 - - - 312 5 49 1 ++ - - - - - 1.084E-03 0.000E+00 1 1.0 - - - 313 6 52 0 ++ - - - - - 1.084E-03 0.000E+00 -1 6.0 - - - 314 7 55 0 ++ - - - - - 1.084E-03 0.000E+00 1 6.0 - - - 315 8 58 0 ++ - - - - - 5.898E-03 0.000E+00 -1 1.0 - - - 308 9 61 1 ++ - - - - - 5.898E-03 0.000E+00 1 1.0 - - - 309 10 64 0 ++------------------------------------------------------------------------------- ++******************************************************************************* ++ ++*** SETUP: NEURAL NETWORKS **************************************************** ++ ++Normalize neurons (all elements): 0 ++------------------------------------------------------------------------------- ++Atomic short range NN for element S : ++Number of weights : 2450 ++Number of biases : 51 ++Number of connections: 2501 ++Architecture 72 25 25 1 ++------------------------------------------------------------------------------- ++ 1 G p p l ++ 2 G p p ++ 3 G p p ++ 4 G p p ++ 5 G p p ++ 6 G p p ++ 7 G p p ++ 8 G p p ++ 9 G p p ++ 10 G p p ++ 11 G p p ++ 12 G p p ++ 13 G p p ++ 14 G p p ++ 15 G p p ++ 16 G p p ++ 17 G p p ++ 18 G p p ++ 19 G p p ++ 20 G p p ++ 21 G p p ++ 22 G p p ++ 23 G p p ++ 24 G p p ++ 25 G p p ++ 26 G ++ 27 G ++ 28 G ++ 29 G ++ 30 G ++ 31 G ++ 32 G ++ 33 G ++ 34 G ++ 35 G ++ 36 G ++ 37 G ++ 38 G ++ 39 G ++ 40 G ++ 41 G ++ 42 G ++ 43 G ++ 44 G ++ 45 G ++ 46 G ++ 47 G ++ 48 G ++ 49 G ++ 50 G ++ 51 G ++ 52 G ++ 53 G ++ 54 G ++ 55 G ++ 56 G ++ 57 G ++ 58 G ++ 59 G ++ 60 G ++ 61 G ++ 62 G ++ 63 G ++ 64 G ++ 65 G ++ 66 G ++ 67 G ++ 68 G ++ 69 G ++ 70 G ++ 71 G ++ 72 G ++------------------------------------------------------------------------------- ++Atomic short range NN for element Cu : ++Number of weights : 2300 ++Number of biases : 51 ++Number of connections: 2351 ++Architecture 66 25 25 1 ++------------------------------------------------------------------------------- ++ 1 G p p l ++ 2 G p p ++ 3 G p p ++ 4 G p p ++ 5 G p p ++ 6 G p p ++ 7 G p p ++ 8 G p p ++ 9 G p p ++ 10 G p p ++ 11 G p p ++ 12 G p p ++ 13 G p p ++ 14 G p p ++ 15 G p p ++ 16 G p p ++ 17 G p p ++ 18 G p p ++ 19 G p p ++ 20 G p p ++ 21 G p p ++ 22 G p p ++ 23 G p p ++ 24 G p p ++ 25 G p p ++ 26 G ++ 27 G ++ 28 G ++ 29 G ++ 30 G ++ 31 G ++ 32 G ++ 33 G ++ 34 G ++ 35 G ++ 36 G ++ 37 G ++ 38 G ++ 39 G ++ 40 G ++ 41 G ++ 42 G ++ 43 G ++ 44 G ++ 45 G ++ 46 G ++ 47 G ++ 48 G ++ 49 G ++ 50 G ++ 51 G ++ 52 G ++ 53 G ++ 54 G ++ 55 G ++ 56 G ++ 57 G ++ 58 G ++ 59 G ++ 60 G ++ 61 G ++ 62 G ++ 63 G ++ 64 G ++ 65 G ++ 66 G ++------------------------------------------------------------------------------- ++******************************************************************************* ++ ++*** SETUP: SYMMETRY FUNCTION SCALING ****************************************** ++ ++Equal scaling type for all symmetry functions: ++Scaling type::ST_SCALESIGMA (4) ++Gs = Smin + (Smax - Smin) * (G - Gmean) / Gsigma ++Smin = 0.000000 ++Smax = 1.000000 ++Symmetry function scaling statistics from file: scaling.data ++------------------------------------------------------------------------------- ++ ++Abbreviations: ++-------------- ++ind ..... Symmetry function index. ++min ..... Minimum symmetry function value. ++max ..... Maximum symmetry function value. ++mean .... Mean symmetry function value. ++sigma ... Standard deviation of symmetry function values. ++sf ...... Scaling factor for derivatives. ++Smin .... Desired minimum scaled symmetry function value. ++Smax .... Desired maximum scaled symmetry function value. ++t ....... Scaling type. ++ ++Scaling data for symmetry functions element S : ++------------------------------------------------------------------------------- ++ ind min max mean sigma sf Smin Smax t ++------------------------------------------------------------------------------- ++ 1 9.17E-08 7.06E-01 2.24E-02 9.64E-02 1.04E+01 0.00 1.00 4 ++ 2 2.64E-01 2.47E+00 1.04E+00 1.94E-01 5.15E+00 0.00 1.00 4 ++ 3 1.55E-05 1.42E+00 5.53E-02 2.15E-01 4.65E+00 0.00 1.00 4 ++ 4 1.41E+00 4.74E+00 3.10E+00 3.59E-01 2.79E+00 0.00 1.00 4 ++ 5 9.80E-04 1.95E+00 1.14E-01 2.29E-01 4.37E+00 0.00 1.00 4 ++ 6 2.22E+00 6.07E+00 3.88E+00 3.93E-01 2.54E+00 0.00 1.00 4 ++ 7 1.03E+00 5.14E+00 2.58E+00 4.38E-01 2.28E+00 0.00 1.00 4 ++ 8 4.85E-03 3.91E-01 4.76E-02 2.78E-02 3.60E+01 0.00 1.00 4 ++ 9 9.32E-02 2.83E+00 6.02E-01 3.19E-01 3.13E+00 0.00 1.00 4 ++ 10 6.72E-01 4.49E+00 2.20E+00 4.15E-01 2.41E+00 0.00 1.00 4 ++ 11 2.21E-02 8.66E-01 1.41E-01 7.58E-02 1.32E+01 0.00 1.00 4 ++ 12 8.42E-01 7.07E+00 2.90E+00 7.31E-01 1.37E+00 0.00 1.00 4 ++ 13 1.45E+00 9.65E+00 4.37E+00 8.38E-01 1.19E+00 0.00 1.00 4 ++ 14 2.43E-06 5.30E-02 2.81E-04 1.65E-03 6.05E+02 0.00 1.00 4 ++ 15 4.38E-04 3.34E-01 1.51E-02 3.64E-02 2.75E+01 0.00 1.00 4 ++ 16 1.87E-02 5.31E-01 1.93E-01 5.38E-02 1.86E+01 0.00 1.00 4 ++ 17 5.64E-03 2.71E-01 3.62E-02 2.22E-02 4.50E+01 0.00 1.00 4 ++ 18 5.82E-01 3.04E+00 1.54E+00 2.90E-01 3.45E+00 0.00 1.00 4 ++ 19 3.55E-01 2.89E+00 1.25E+00 2.61E-01 3.84E+00 0.00 1.00 4 ++ 20 1.31E-03 2.10E-01 1.65E-02 1.62E-02 6.18E+01 0.00 1.00 4 ++ 21 3.36E-02 1.60E+00 2.67E-01 1.92E-01 5.22E+00 0.00 1.00 4 ++ 22 3.53E-01 2.60E+00 1.20E+00 2.39E-01 4.19E+00 0.00 1.00 4 ++ 23 5.63E-03 4.83E-01 4.87E-02 4.56E-02 2.19E+01 0.00 1.00 4 ++ 24 3.56E-01 3.94E+00 1.35E+00 4.31E-01 2.32E+00 0.00 1.00 4 ++ 25 7.14E-01 5.41E+00 2.34E+00 4.75E-01 2.11E+00 0.00 1.00 4 ++ 26 6.03E-07 2.43E-02 1.04E-04 6.95E-04 1.44E+03 0.00 1.00 4 ++ 27 1.42E-04 1.88E-01 6.73E-03 1.89E-02 5.30E+01 0.00 1.00 4 ++ 28 7.67E-03 2.89E-01 9.68E-02 2.86E-02 3.50E+01 0.00 1.00 4 ++ 29 1.46E-03 1.28E-01 1.25E-02 1.22E-02 8.20E+01 0.00 1.00 4 ++ 30 2.43E-01 1.58E+00 7.31E-01 1.60E-01 6.24E+00 0.00 1.00 4 ++ 31 1.57E-01 1.50E+00 6.22E-01 1.39E-01 7.21E+00 0.00 1.00 4 ++ 32 8.03E-08 9.10E-03 1.18E-04 7.29E-04 1.37E+03 0.00 1.00 4 ++ 33 3.84E-05 4.69E-02 2.29E-03 6.35E-03 1.57E+02 0.00 1.00 4 ++ 34 2.51E-07 2.66E-02 3.52E-04 2.18E-03 4.59E+02 0.00 1.00 4 ++ 35 7.82E-04 1.21E-01 1.02E-02 1.56E-02 6.43E+01 0.00 1.00 4 ++ 36 6.08E-03 1.52E-01 4.53E-02 1.44E-02 6.93E+01 0.00 1.00 4 ++ 37 6.52E-08 6.90E-03 8.45E-05 5.18E-04 1.93E+03 0.00 1.00 4 ++ 38 5.10E-04 3.38E-02 5.05E-03 4.24E-03 2.36E+02 0.00 1.00 4 ++ 39 3.01E-01 3.92E+00 1.62E+00 3.61E-01 2.77E+00 0.00 1.00 4 ++ 40 2.92E+00 2.10E+01 1.07E+01 1.84E+00 5.42E-01 0.00 1.00 4 ++ 41 5.83E+00 3.32E+01 1.69E+01 2.84E+00 3.52E-01 0.00 1.00 4 ++ 42 2.90E-01 3.42E+00 1.35E+00 2.98E-01 3.35E+00 0.00 1.00 4 ++ 43 3.32E+00 2.00E+01 1.05E+01 1.84E+00 5.45E-01 0.00 1.00 4 ++ 44 5.60E+00 2.95E+01 1.47E+01 2.43E+00 4.11E-01 0.00 1.00 4 ++ 45 7.32E-02 1.42E+00 4.62E-01 1.06E-01 9.43E+00 0.00 1.00 4 ++ 46 7.44E-01 6.16E+00 3.09E+00 5.27E-01 1.90E+00 0.00 1.00 4 ++ 47 1.03E+00 9.55E+00 4.66E+00 8.82E-01 1.13E+00 0.00 1.00 4 ++ 48 5.34E-02 6.08E-01 2.01E-01 4.75E-02 2.11E+01 0.00 1.00 4 ++ 49 1.10E+00 5.34E+00 2.92E+00 4.91E-01 2.04E+00 0.00 1.00 4 ++ 50 9.37E-01 6.05E+00 2.81E+00 5.09E-01 1.97E+00 0.00 1.00 4 ++ 51 1.14E-01 2.31E+00 7.57E-01 2.08E-01 4.80E+00 0.00 1.00 4 ++ 52 1.43E+00 1.33E+01 5.88E+00 1.22E+00 8.22E-01 0.00 1.00 4 ++ 53 3.55E+00 2.13E+01 1.09E+01 1.88E+00 5.32E-01 0.00 1.00 4 ++ 54 1.10E-01 2.08E+00 6.31E-01 1.75E-01 5.70E+00 0.00 1.00 4 ++ 55 1.65E+00 1.24E+01 5.77E+00 1.19E+00 8.38E-01 0.00 1.00 4 ++ 56 3.33E+00 1.87E+01 9.22E+00 1.58E+00 6.34E-01 0.00 1.00 4 ++ 57 2.75E-02 9.17E-01 2.15E-01 6.17E-02 1.62E+01 0.00 1.00 4 ++ 58 3.62E-01 3.89E+00 1.71E+00 3.48E-01 2.87E+00 0.00 1.00 4 ++ 59 5.66E-01 6.16E+00 2.96E+00 5.90E-01 1.69E+00 0.00 1.00 4 ++ 60 2.02E-02 3.35E-01 9.30E-02 2.76E-02 3.62E+01 0.00 1.00 4 ++ 61 5.54E-01 3.19E+00 1.59E+00 3.05E-01 3.28E+00 0.00 1.00 4 ++ 62 5.38E-01 3.63E+00 1.66E+00 3.14E-01 3.19E+00 0.00 1.00 4 ++ 63 9.67E-05 1.49E-01 4.32E-03 8.27E-03 1.21E+02 0.00 1.00 4 ++ 64 1.20E-02 1.13E+00 1.28E-01 1.34E-01 7.47E+00 0.00 1.00 4 ++ 65 2.08E-01 1.86E+00 8.23E-01 1.78E-01 5.60E+00 0.00 1.00 4 ++ 66 8.79E-05 1.26E-01 4.40E-03 1.18E-02 8.46E+01 0.00 1.00 4 ++ 67 1.34E-02 8.78E-01 1.18E-01 1.13E-01 8.81E+00 0.00 1.00 4 ++ 68 1.77E-01 1.43E+00 6.21E-01 1.29E-01 7.73E+00 0.00 1.00 4 ++ 69 2.86E-03 3.73E-01 3.77E-02 3.72E-02 2.69E+01 0.00 1.00 4 ++ 70 1.59E-05 2.60E-02 7.25E-04 2.49E-03 4.02E+02 0.00 1.00 4 ++ 71 4.72E-03 1.60E-01 2.88E-02 1.94E-02 5.15E+01 0.00 1.00 4 ++ 72 1.53E-02 1.93E-01 6.97E-02 1.78E-02 5.62E+01 0.00 1.00 4 ++------------------------------------------------------------------------------- ++Scaling data for symmetry functions element Cu : ++------------------------------------------------------------------------------- ++ ind min max mean sigma sf Smin Smax t ++------------------------------------------------------------------------------- ++ 1 2.47E-02 1.51E+00 5.19E-01 1.23E-01 8.13E+00 0.00 1.00 4 ++ 2 2.50E-01 2.69E+00 1.55E+00 2.29E-01 4.37E+00 0.00 1.00 4 ++ 3 1.86E-03 3.82E+00 1.12E+00 3.99E-01 2.50E+00 0.00 1.00 4 ++ 4 6.93E-01 3.94E+00 1.94E+00 2.80E-01 3.57E+00 0.00 1.00 4 ++ 5 5.22E-02 5.98E+00 2.79E+00 6.88E-01 1.45E+00 0.00 1.00 4 ++ 6 3.47E-01 2.81E+00 1.29E+00 2.50E-01 3.99E+00 0.00 1.00 4 ++ 7 5.67E-01 6.01E+00 3.40E+00 5.38E-01 1.86E+00 0.00 1.00 4 ++ 8 8.22E-02 2.16E+00 9.59E-01 2.21E-01 4.53E+00 0.00 1.00 4 ++ 9 9.75E-02 8.05E-01 3.96E-01 7.28E-02 1.37E+01 0.00 1.00 4 ++ 10 7.56E-02 1.22E+00 4.24E-01 1.10E-01 9.07E+00 0.00 1.00 4 ++ 11 3.86E-01 3.42E+00 1.54E+00 2.98E-01 3.35E+00 0.00 1.00 4 ++ 12 1.27E-01 3.34E+00 9.07E-01 3.08E-01 3.25E+00 0.00 1.00 4 ++ 13 3.58E-02 2.31E+00 4.52E-01 2.05E-01 4.87E+00 0.00 1.00 4 ++ 14 1.74E+00 9.19E+00 5.03E+00 7.70E-01 1.30E+00 0.00 1.00 4 ++ 15 5.61E-01 6.92E+00 2.56E+00 7.04E-01 1.42E+00 0.00 1.00 4 ++ 16 2.73E-03 2.67E-01 6.84E-02 1.84E-02 5.43E+01 0.00 1.00 4 ++ 17 1.50E-04 2.89E-01 3.24E-02 2.15E-02 4.66E+01 0.00 1.00 4 ++ 18 9.70E-03 7.00E-01 7.45E-02 9.21E-02 1.09E+01 0.00 1.00 4 ++ 19 7.56E-01 3.87E+00 2.13E+00 2.95E-01 3.39E+00 0.00 1.00 4 ++ 20 2.30E-01 2.24E+00 8.48E-01 2.20E-01 4.54E+00 0.00 1.00 4 ++ 21 3.17E-02 6.93E-01 2.02E-01 6.20E-02 1.61E+01 0.00 1.00 4 ++ 22 1.63E-01 1.90E+00 8.13E-01 1.70E-01 5.88E+00 0.00 1.00 4 ++ 23 4.36E-02 1.85E+00 4.34E-01 1.65E-01 6.07E+00 0.00 1.00 4 ++ 24 1.18E-02 1.33E+00 2.02E-01 1.24E-01 8.08E+00 0.00 1.00 4 ++ 25 9.56E-01 5.16E+00 2.73E+00 4.50E-01 2.22E+00 0.00 1.00 4 ++ 26 2.13E-01 3.76E+00 1.23E+00 3.89E-01 2.57E+00 0.00 1.00 4 ++ 27 1.08E-03 1.62E-01 3.44E-02 1.03E-02 9.67E+01 0.00 1.00 4 ++ 28 4.15E-05 1.36E-01 1.35E-02 9.43E-03 1.06E+02 0.00 1.00 4 ++ 29 2.98E-03 3.97E-01 3.29E-02 5.36E-02 1.87E+01 0.00 1.00 4 ++ 30 4.09E-01 2.15E+00 1.13E+00 1.66E-01 6.04E+00 0.00 1.00 4 ++ 31 8.77E-02 1.12E+00 3.97E-01 1.16E-01 8.62E+00 0.00 1.00 4 ++ 32 2.00E-05 1.76E-02 1.42E-03 1.36E-03 7.35E+02 0.00 1.00 4 ++ 33 5.27E-06 4.46E-02 1.71E-03 4.26E-03 2.35E+02 0.00 1.00 4 ++ 34 8.83E-07 1.21E-02 4.19E-04 1.52E-03 6.60E+02 0.00 1.00 4 ++ 35 1.27E+00 8.93E+00 4.26E+00 5.94E-01 1.68E+00 0.00 1.00 4 ++ 36 4.30E+00 2.47E+01 1.43E+01 1.97E+00 5.08E-01 0.00 1.00 4 ++ 37 2.97E+00 2.58E+01 1.18E+01 2.36E+00 4.23E-01 0.00 1.00 4 ++ 38 4.87E-01 6.92E+00 2.94E+00 5.04E-01 1.98E+00 0.00 1.00 4 ++ 39 4.73E+00 2.48E+01 1.42E+01 1.97E+00 5.07E-01 0.00 1.00 4 ++ 40 2.79E+00 2.29E+01 1.03E+01 2.05E+00 4.87E-01 0.00 1.00 4 ++ 41 5.20E-01 3.06E+00 1.19E+00 2.26E-01 4.43E+00 0.00 1.00 4 ++ 42 1.07E+00 7.23E+00 3.99E+00 5.81E-01 1.72E+00 0.00 1.00 4 ++ 43 8.46E-01 7.53E+00 3.40E+00 7.11E-01 1.41E+00 0.00 1.00 4 ++ 44 7.08E-02 1.30E+00 3.18E-01 1.36E-01 7.34E+00 0.00 1.00 4 ++ 45 1.37E+00 6.40E+00 3.75E+00 5.02E-01 1.99E+00 0.00 1.00 4 ++ 46 6.40E-01 4.72E+00 1.99E+00 4.28E-01 2.34E+00 0.00 1.00 4 ++ 47 8.65E-01 6.12E+00 2.74E+00 4.06E-01 2.47E+00 0.00 1.00 4 ++ 48 2.53E+00 1.58E+01 8.79E+00 1.28E+00 7.81E-01 0.00 1.00 4 ++ 49 1.57E+00 1.61E+01 6.94E+00 1.58E+00 6.35E-01 0.00 1.00 4 ++ 50 2.45E-01 4.57E+00 1.78E+00 3.33E-01 3.00E+00 0.00 1.00 4 ++ 51 2.84E+00 1.57E+01 8.71E+00 1.28E+00 7.82E-01 0.00 1.00 4 ++ 52 1.48E+00 1.41E+01 5.96E+00 1.34E+00 7.46E-01 0.00 1.00 4 ++ 53 2.95E-01 2.16E+00 7.69E-01 1.64E-01 6.08E+00 0.00 1.00 4 ++ 54 6.12E-01 4.74E+00 2.44E+00 3.84E-01 2.61E+00 0.00 1.00 4 ++ 55 4.30E-01 4.73E+00 2.01E+00 4.76E-01 2.10E+00 0.00 1.00 4 ++ 56 3.34E-02 8.33E-01 1.73E-01 8.80E-02 1.14E+01 0.00 1.00 4 ++ 57 8.27E-01 3.95E+00 2.25E+00 3.13E-01 3.20E+00 0.00 1.00 4 ++ 58 3.12E-01 2.77E+00 1.11E+00 2.63E-01 3.80E+00 0.00 1.00 4 ++ 59 2.66E-02 5.68E-01 2.09E-01 4.91E-02 2.04E+01 0.00 1.00 4 ++ 60 7.25E-02 1.10E+00 4.58E-01 1.03E-01 9.67E+00 0.00 1.00 4 ++ 61 5.93E-03 1.25E+00 2.45E-01 1.10E-01 9.09E+00 0.00 1.00 4 ++ 62 3.60E-03 3.91E-01 8.91E-02 3.19E-02 3.14E+01 0.00 1.00 4 ++ 63 7.25E-02 1.09E+00 4.46E-01 1.02E-01 9.84E+00 0.00 1.00 4 ++ 64 5.47E-03 9.86E-01 1.95E-01 8.68E-02 1.15E+01 0.00 1.00 4 ++ 65 1.74E-04 5.69E-02 3.93E-03 6.00E-03 1.67E+02 0.00 1.00 4 ++ 66 2.10E-02 2.27E-01 9.55E-02 2.06E-02 4.86E+01 0.00 1.00 4 ++------------------------------------------------------------------------------- ++******************************************************************************* ++ ++*** SETUP: SYMMETRY FUNCTION STATISTICS *************************************** ++ ++Equal symmetry function statistics for all elements. ++Collect min/max/mean/sigma : 0 ++Collect extrapolation warnings : 0 ++Write extrapolation warnings immediately to stderr: 0 ++Halt on any extrapolation warning : 0 ++******************************************************************************* ++ ++*** SETUP: RANDOM NUMBER GENERATOR ******************************************** ++ ++Random number generator seed: 3 ++Seed for rank 0: 3 ++Seed for rank 1: 2365658986 ++Seed for rank 2: 303761048 ++Seed for rank 3: 3041471737 ++Seed for rank 4: 3607553667 ++Seed for rank 5: 1249426360 ++Seed for rank 6: 521102280 ++Seed for rank 7: 2193987840 ++Seed for rank 8: 2445173525 ++Seed for rank 9: 3835177981 ++Seed for rank 10: 1877166739 ++Seed for rank 11: 3849549514 ++Seed for rank 12: 80522091 ++Seed for rank 13: 539384825 ++Seed for rank 14: 174507689 ++Seed for rank 15: 890101386 ++Seed for global RNG: 1064672149 ++******************************************************************************* ++ ++*** STRUCTURE DISTRIBUTION **************************************************** ++ ++Reading configurations from data file: input.data. ++Total number of structures: 3965 ++Number of structures per processor: 247 (3) or 248 (13) ++Distributed 3965 structures, 118368544 bytes (112.89 MiB) transferred. ++Number of local structures: 247 ++******************************************************************************* ++ ++*** DEFINE TRAINING/TEST SETS ************************************************* ++ ++Desired test set ratio : 0.100000 ++Total number of energies : 3965 ++Number of training energies : 3578 ++Number of test energies : 387 ++Number of training forces : 1545696 ++Number of test forces : 167184 ++Actual test set fraction : 0.097604 ++******************************************************************************* ++ ++*** WRITE TRAINING/TEST SETS ************************************************** ++ ++Writing training/test set to files: ++ - train.data ++ - test.data ++******************************************************************************* ++ ++*** WEIGHT INITIALIZATION ***************************************************** ++ ++Initial weights selected randomly in interval [-1.000000, 1.000000). ++Weights modified accoring to Glorot Bengio scheme. ++Biases set to zero. ++******************************************************************************* ++ ++*** SETUP: TRAINING *********************************************************** ++ ++Forces will be used for training. ++Force update weight: 1.00E+01 ++Weight update via Kalman filter selected: updaterType::UT_KALMANFILTER (1) ++Multi-stream Kalman filter training with non-blocking communication selected: ParallelMode::PM_MSEKFNB (2) ++Number of streams : 16 ++Stream of this processor: 0 ++Combined updater for all elements selected: UpdateStrategy::US_COMBINED (0) ++Number of weight updaters : 1 ++Total fit parameters : 4852 ++Selection mode starting with epoch 0: ++Update candidates chosen randomly above RMSE threshold: SelectionMode::SM_THRESHOLD (2) ++Energy threshold: 0.00 * RMSE(Energy) ++Force threshold: 1.00 * RMSE(Force) ++Maximum number of update candidate trials: 3 ++Selection mode starting with epoch 10: ++Update candidates selected according to error: SelectionMode::SM_SORT (1) ++Selection mode starting with epoch 15: ++Update candidates chosen randomly above RMSE threshold: SelectionMode::SM_THRESHOLD (2) ++Energy threshold: 0.00 * RMSE(Energy) ++Force threshold: 1.00 * RMSE(Force) ++Maximum number of update candidate trials: 3 ++------------------------------------------------------------------------------- ++Symmetry function memory is reused (HIGH MEMORY USAGE!). ++Training will be stopped after 40 epochs. ++Energy comparison will be written every 1 epochs. ++Force comparison will be written every 5 epochs. ++Weights will be written every 1 epochs. ++Neuron statistics will be written every 5 epochs. ++Training log with update information will be written to: train-log.out. ++------------------------------------------------------------------------------- ++Fraction of energies used per epoch: 1.0000 ++Fraction of forces used per epoch : 0.0232 ++Projected energy updates per epoch : 224 ( 9.1%) ++Projected forces updates per epoch : 2236 ( 90.9%) ++Total projected updates per epoch : 2460 ++Multi-stream training uses 16 energies/forces per weight update. ++qtau is divided by number of projected updates per epoch. ++etatau is divided by number of projected updates per epoch. ++------------------------------------------------------------------------------- ++Combined weight updater: ++------------------------------------------------------------------------------- ++KalmanType::KT_STANDARD (0) ++sizeState = 4852 ++sizeObservation = 16 ++epsilon = 1.0000E-02 ++q0 = 1.0000E-02 ++qtau = 9.3575E-04 ++qmin = 1.0000E-06 ++eta0 = 1.0000E-02 ++etatau = 9.3575E-04 ++etamax = 1.0000E+00 ++KalmanParallel::KP_NBCOMM (1) ++OpenMP threads used: 1 ++------------------------------------------------------------------------------- ++******************************************************************************* ++ ++*** CALCULATE NEIGHBOR LISTS ************************************************** ++ ++Calculating neighbor lists for all structures. ++Cutoff radius for neighbor lists: 36.826159 ++******************************************************************************* ++ ++*** TRAINING LOOP ************************************************************* ++ ++The training loop output covers different RMSEs, update and ++timing information. The following quantities are organized ++according to the matrix scheme below: ++------------------------------------------------------------------- ++ep ............ Epoch. ++Etrain_phys ... RMSE of training energies per atom (p. u.). ++Etest_phys .... RMSE of test energies per atom (p. u.). ++Etrain_int .... RMSE of training energies per atom (i. u.). ++Etest_int ..... RMSE of test energies per atom (i. u.). ++Ftrain_phys ... RMSE of training forces (p. u.). ++Ftest_phys .... RMSE of test forces (p. u.). ++Ftrain_int .... RMSE of training forces (i. u.). ++Ftest_int ..... RMSE of test forces (i. u.). ++E_count ....... Number of energy updates. ++F_count ....... Number of force updates. ++count ......... Total number of updates. ++t_train ....... Time for training (seconds). ++t_rmse ........ Time for RMSE calculation (seconds). ++t_epoch ....... Total time for this epoch (seconds). ++t_tot ......... Total time for all epochs (seconds). ++Abbreviations: ++ p. u. = physical units. ++ i. u. = internal units. ++Note: RMSEs in internal units (columns 5 + 6) are only present ++ if data set normalization is used. ++------------------------------------------------------------------- ++ 1 2 3 4 5 6 ++energy ep Etrain_phys Etest_phys Etrain_int Etest_int ++forces ep Ftrain_phys Ftest_phys Ftrain_int Ftest_int ++update ep E_count F_count count ++timing ep t_train t_rmse t_epoch t_tot ++------------------------------------------------------------------- ++ENERGY 0 1.91455E+00 1.85460E+00 1.41468E+01 1.37038E+01 ++FORCES 0 3.95765E+00 3.81821E+00 4.76457E+00 4.59669E+00 ++TIMING 0 0.00 36.72 36.84 36.84 ++------ ++ENERGY 1 4.89186E-03 4.44070E-03 3.61464E-02 3.28127E-02 ++FORCES 1 9.00338E-02 7.98956E-02 1.08390E-01 9.61853E-02 ++UPDATE 1 223 2198 2421 ++TIMING 1 591.73 2.88 594.74 631.57 ++------ ++ENERGY 2 8.14646E-03 7.83106E-03 6.01949E-02 5.78643E-02 ++FORCES 2 8.33764E-02 7.53830E-02 1.00376E-01 9.07526E-02 ++UPDATE 2 223 2205 2428 ++TIMING 2 581.29 2.88 584.28 1215.86 ++------ ++ENERGY 3 1.46929E-03 1.41092E-03 1.08567E-02 1.04254E-02 ++FORCES 3 7.14048E-02 6.44540E-02 8.59633E-02 7.75953E-02 ++UPDATE 3 223 2304 2527 ++TIMING 3 606.13 2.87 609.11 1824.97 ++------ ++ENERGY 4 1.19764E-03 1.16880E-03 8.84947E-03 8.63635E-03 ++FORCES 4 6.50925E-02 5.92062E-02 7.83639E-02 7.12775E-02 ++UPDATE 4 223 2263 2486 ++TIMING 4 594.00 2.86 596.98 2421.95 ++------ ++ENERGY 5 3.46244E-03 3.20340E-03 2.55843E-02 2.36702E-02 ++FORCES 5 6.32945E-02 5.82054E-02 7.61994E-02 7.00727E-02 ++UPDATE 5 223 2168 2391 ++TIMING 5 569.04 3.66 572.82 2994.77 ++------ ++ENERGY 6 1.35889E-03 1.30765E-03 1.00410E-02 9.66235E-03 ++FORCES 6 6.01682E-02 5.59752E-02 7.24357E-02 6.73878E-02 ++UPDATE 6 223 2222 2445 ++TIMING 6 582.19 2.88 585.18 3579.95 ++------ ++ENERGY 7 1.10132E-03 1.06999E-03 8.13778E-03 7.90622E-03 ++FORCES 7 6.09336E-02 5.61479E-02 7.33572E-02 6.75957E-02 ++UPDATE 7 223 2220 2443 ++TIMING 7 580.57 2.88 583.56 4163.52 ++------ ++ENERGY 8 1.32085E-03 1.32122E-03 9.75985E-03 9.76257E-03 ++FORCES 8 6.04221E-02 5.57148E-02 7.27413E-02 6.70743E-02 ++UPDATE 8 223 2177 2400 ++TIMING 8 570.35 2.87 573.33 4736.85 ++------ ++ENERGY 9 1.21040E-03 1.20911E-03 8.94372E-03 8.93418E-03 ++FORCES 9 6.07639E-02 5.61795E-02 7.31529E-02 6.76337E-02 ++UPDATE 9 223 2219 2442 ++TIMING 9 580.68 2.86 583.68 5320.52 ++------ ++INFO Switching selection mode to SM_SORT (1). ++ENERGY 10 1.58579E-03 1.73841E-03 1.17175E-02 1.28453E-02 ++FORCES 10 6.52223E-02 6.36152E-02 7.85202E-02 7.65855E-02 ++UPDATE 10 223 2275 2498 ++TIMING 10 540.55 3.95 544.63 5865.15 ++------ ++ENERGY 11 1.71933E-03 1.52765E-03 1.27043E-02 1.12880E-02 ++FORCES 11 6.73072E-02 6.52751E-02 8.10303E-02 7.85838E-02 ++UPDATE 11 223 2227 2450 ++TIMING 11 530.01 3.05 533.20 6398.36 ++------ ++ENERGY 12 1.91272E-03 2.18165E-03 1.41332E-02 1.61204E-02 ++FORCES 12 7.01522E-02 6.84824E-02 8.44553E-02 8.24450E-02 ++UPDATE 12 223 2267 2490 ++TIMING 12 539.23 3.06 542.42 6940.78 ++------ ++ENERGY 13 2.44192E-03 2.27489E-03 1.80435E-02 1.68094E-02 ++FORCES 13 6.86417E-02 6.70474E-02 8.26368E-02 8.07175E-02 ++UPDATE 13 223 2294 2517 ++TIMING 13 545.08 3.01 548.22 7489.00 ++------ ++ENERGY 14 2.26249E-03 2.34073E-03 1.67177E-02 1.72959E-02 ++FORCES 14 6.90512E-02 6.75645E-02 8.31298E-02 8.13399E-02 ++UPDATE 14 223 2288 2511 ++TIMING 14 543.79 3.02 546.93 8035.93 ++------ ++INFO Switching selection mode to SM_THRESHOLD (2). ++ENERGY 15 1.06025E-03 1.07406E-03 7.83427E-03 7.93633E-03 ++FORCES 15 5.73058E-02 5.50161E-02 6.89896E-02 6.62331E-02 ++UPDATE 15 223 2238 2461 ++TIMING 15 587.56 3.80 591.48 8627.41 ++------ ++ENERGY 16 1.37488E-03 1.35568E-03 1.01591E-02 1.00172E-02 ++FORCES 16 5.58823E-02 5.42190E-02 6.72759E-02 6.52735E-02 ++UPDATE 16 223 2143 2366 ++TIMING 16 560.83 2.88 563.83 9191.23 ++------ ++ENERGY 17 1.27424E-03 1.31414E-03 9.41548E-03 9.71029E-03 ++FORCES 17 5.58550E-02 5.41179E-02 6.72430E-02 6.51518E-02 ++UPDATE 17 223 2203 2426 ++TIMING 17 575.49 2.91 578.52 9769.76 ++------ ++ENERGY 18 1.28910E-03 1.30698E-03 9.52530E-03 9.65742E-03 ++FORCES 18 5.56228E-02 5.38312E-02 6.69636E-02 6.48066E-02 ++UPDATE 18 223 2200 2423 ++TIMING 18 574.57 2.86 577.55 10347.30 ++------ ++ENERGY 19 1.12363E-03 1.14564E-03 8.30256E-03 8.46527E-03 ++FORCES 19 5.62287E-02 5.43167E-02 6.76930E-02 6.53912E-02 ++UPDATE 19 223 2220 2443 ++TIMING 19 578.92 2.92 581.96 10929.26 ++------ ++ENERGY 20 1.47923E-03 1.47152E-03 1.09301E-02 1.08732E-02 ++FORCES 20 5.54920E-02 5.36308E-02 6.68061E-02 6.45654E-02 ++UPDATE 20 223 2273 2496 ++TIMING 20 591.90 3.68 595.70 11524.96 ++------ ++ENERGY 21 1.11350E-03 1.16066E-03 8.22774E-03 8.57618E-03 ++FORCES 21 5.66581E-02 5.41310E-02 6.82100E-02 6.51675E-02 ++UPDATE 21 223 2273 2496 ++TIMING 21 592.28 2.89 595.29 12120.25 ++------ ++ENERGY 22 1.12267E-03 1.14775E-03 8.29551E-03 8.48081E-03 ++FORCES 22 5.58592E-02 5.37209E-02 6.72481E-02 6.46739E-02 ++UPDATE 22 223 2249 2472 ++TIMING 22 586.16 2.92 589.20 12709.45 ++------ ++ENERGY 23 1.26418E-03 1.27163E-03 9.34117E-03 9.39615E-03 ++FORCES 23 5.56921E-02 5.34196E-02 6.70469E-02 6.43111E-02 ++UPDATE 23 223 2228 2451 ++TIMING 23 581.39 2.87 584.38 13293.83 ++------ ++ENERGY 24 1.25106E-03 1.25941E-03 9.24418E-03 9.30589E-03 ++FORCES 24 5.54962E-02 5.34614E-02 6.68111E-02 6.43615E-02 ++UPDATE 24 223 2237 2460 ++TIMING 24 583.31 2.99 586.42 13880.25 ++------ ++ENERGY 25 1.31547E-03 1.31167E-03 9.72012E-03 9.69202E-03 ++FORCES 25 5.55124E-02 5.35109E-02 6.68307E-02 6.44210E-02 ++UPDATE 25 223 2204 2427 ++TIMING 25 574.94 3.69 578.74 14458.99 ++------ ++ENERGY 26 1.05830E-03 1.07179E-03 7.81984E-03 7.91958E-03 ++FORCES 26 5.53964E-02 5.33895E-02 6.66909E-02 6.42749E-02 ++UPDATE 26 223 2235 2458 ++TIMING 26 583.34 2.92 586.38 15045.38 ++------ ++ENERGY 27 1.06478E-03 1.07289E-03 7.86772E-03 7.92768E-03 ++FORCES 27 5.57830E-02 5.35759E-02 6.71564E-02 6.44993E-02 ++UPDATE 27 223 2185 2408 ++TIMING 27 571.02 2.91 574.05 15619.42 ++------ ++ENERGY 28 1.11424E-03 1.15456E-03 8.23318E-03 8.53116E-03 ++FORCES 28 5.61240E-02 5.38066E-02 6.75669E-02 6.47770E-02 ++UPDATE 28 223 2226 2449 ++TIMING 28 580.99 2.92 584.02 16203.45 ++------ ++ENERGY 29 1.19805E-03 1.25617E-03 8.85250E-03 9.28192E-03 ++FORCES 29 5.56368E-02 5.33399E-02 6.69803E-02 6.42151E-02 ++UPDATE 29 223 2177 2400 ++TIMING 29 569.07 2.93 572.12 16775.57 ++------ ++ENERGY 30 1.32401E-03 1.23619E-03 9.78320E-03 9.13429E-03 ++FORCES 30 5.51757E-02 5.33361E-02 6.64253E-02 6.42106E-02 ++UPDATE 30 223 2250 2473 ++TIMING 30 586.74 3.70 590.56 17366.13 ++------ ++ENERGY 31 1.21832E-03 1.31752E-03 9.00229E-03 9.73525E-03 ++FORCES 31 5.54089E-02 5.34993E-02 6.67060E-02 6.44070E-02 ++UPDATE 31 223 2223 2446 ++TIMING 31 579.31 2.92 582.35 17948.48 ++------ +diff --git a/examples/interface-LAMMPS/Cu2S_PBE_external/nnp-data/scaling.data b/examples/interface-LAMMPS/Cu2S_PBE_external/nnp-data/scaling.data +new file mode 100644 +index 0000000..55e6be5 +--- /dev/null ++++ b/examples/interface-LAMMPS/Cu2S_PBE_external/nnp-data/scaling.data +@@ -0,0 +1,153 @@ ++################################################################################ ++# Symmetry function scaling data. ++################################################################################ ++# Col Name Description ++################################################################################ ++# 1 e_index Element index. ++# 2 sf_index Symmetry function index. ++# 3 sf_min Symmetry function minimum. ++# 4 sf_max Symmetry function maximum. ++# 5 sf_mean Symmetry function mean. ++# 6 sf_sigma Symmetry function sigma. ++######################################################################################################################### ++# 1 2 3 4 5 6 ++# e_index sf_index sf_min sf_max sf_mean sf_sigma ++######################################################################################################################### ++ 1 1 9.1739161189824411E-08 7.0593095050533450E-01 2.2372649929284196E-02 9.6379208796011293E-02 ++ 1 2 2.6433999906765265E-01 2.4749666370750676E+00 1.0378805142792313E+00 1.9413782463770093E-01 ++ 1 3 1.5504686427401054E-05 1.4168627312588329E+00 5.5254915214857578E-02 2.1495058826125538E-01 ++ 1 4 1.4086411910634238E+00 4.7388215758712082E+00 3.1031877925923803E+00 3.5864448236496921E-01 ++ 1 5 9.8043626772015909E-04 1.9535901883323099E+00 1.1429456309160095E-01 2.2901461288065855E-01 ++ 1 6 2.2158364445227399E+00 6.0748308460582043E+00 3.8835182764170546E+00 3.9299243538518969E-01 ++ 1 7 1.0255080523534783E+00 5.1401074554660049E+00 2.5810215644603796E+00 4.3835591238870431E-01 ++ 1 8 4.8489829707261999E-03 3.9129781874325281E-01 4.7557455423079396E-02 2.7778419734655713E-02 ++ 1 9 9.3223803365223998E-02 2.8346930075434797E+00 6.0185719975366336E-01 3.1949957606875956E-01 ++ 1 10 6.7206749586119430E-01 4.4876923880381465E+00 2.1991872165248538E+00 4.1504796440380803E-01 ++ 1 11 2.2128378766968923E-02 8.6593017344520318E-01 1.4060436434125115E-01 7.5838421599526348E-02 ++ 1 12 8.4205124330445313E-01 7.0656885702864862E+00 2.9013712601439368E+00 7.3052821449417049E-01 ++ 1 13 1.4518778507164800E+00 9.6462711741708382E+00 4.3715329035264965E+00 8.3811671947643118E-01 ++ 1 14 2.4300884834352513E-06 5.3039215356450418E-02 2.8067394350178213E-04 1.6541693025921896E-03 ++ 1 15 4.3805855934107564E-04 3.3431366727997386E-01 1.5056637491023487E-02 3.6381498406602590E-02 ++ 1 16 1.8742403996648012E-02 5.3094282134884740E-01 1.9287359264197504E-01 5.3785992354357007E-02 ++ 1 17 5.6391705067135155E-03 2.7103176024192799E-01 3.6199336036120536E-02 2.2235092628611220E-02 ++ 1 18 5.8157340520125522E-01 3.0394483797974066E+00 1.5432926655352674E+00 2.9013849228704902E-01 ++ 1 19 3.5474335876025032E-01 2.8914948266501281E+00 1.2453633098426364E+00 2.6070492382053573E-01 ++ 1 20 1.3050150224953865E-03 2.0977615521049353E-01 1.6466279986318652E-02 1.6175233794254219E-02 ++ 1 21 3.3625763520090814E-02 1.6019727512861448E+00 2.6707302954572526E-01 1.9158906783856428E-01 ++ 1 22 3.5314748293148263E-01 2.5968432133168928E+00 1.2041087980295160E+00 2.3880745648555143E-01 ++ 1 23 5.6279184570511148E-03 4.8263719913200909E-01 4.8674878532957294E-02 4.5579012837321450E-02 ++ 1 24 3.5640890668898983E-01 3.9354254479681789E+00 1.3506519169134916E+00 4.3100694380807969E-01 ++ 1 25 7.1435545388184229E-01 5.4083380133399706E+00 2.3405335217844168E+00 4.7481787957091687E-01 ++ 1 26 6.0302894280955782E-07 2.4282702757490063E-02 1.0392381208153868E-04 6.9514343858439293E-04 ++ 1 27 1.4152015883516988E-04 1.8793440136817721E-01 6.7319944252965166E-03 1.8860146728064606E-02 ++ 1 28 7.6669273315039489E-03 2.8853650966579203E-01 9.6832241039761832E-02 2.8591400835791262E-02 ++ 1 29 1.4586287100215936E-03 1.2827520308122028E-01 1.2535333774723276E-02 1.2196652689168296E-02 ++ 1 30 2.4306078779227119E-01 1.5771292876622454E+00 7.3118666045976355E-01 1.6033491927751306E-01 ++ 1 31 1.5700215118676836E-01 1.4950427209078341E+00 6.2168623298528469E-01 1.3878720233016123E-01 ++ 1 32 8.0322135442977674E-08 9.1020506427165644E-03 1.1758299063219979E-04 7.2850621729108440E-04 ++ 1 33 3.8387499554503460E-05 4.6879099417593433E-02 2.2899299020297070E-03 6.3507919696978174E-03 ++ 1 34 2.5111603817039843E-07 2.6638155845094137E-02 3.5204871838944324E-04 2.1803344919789219E-03 ++ 1 35 7.8176366916082938E-04 1.2144199943350505E-01 1.0237823308897595E-02 1.5551953673898984E-02 ++ 1 36 6.0784771853405629E-03 1.5177813800129991E-01 4.5342256644197804E-02 1.4422755174681633E-02 ++ 1 37 6.5208235096380454E-08 6.8957085587219831E-03 8.4477914517405974E-05 5.1826403434160535E-04 ++ 1 38 5.1003186367566016E-04 3.3817704100212627E-02 5.0495259674331701E-03 4.2413701977289924E-03 ++ 1 39 3.0092380409832575E-01 3.9241027015819827E+00 1.6245850308330121E+00 3.6115017167195557E-01 ++ 1 40 2.9205060411645536E+00 2.0972699454192377E+01 1.0685030237788666E+01 1.8434608066664662E+00 ++ 1 41 5.8304225749625562E+00 3.3157582599900756E+01 1.6937338463410185E+01 2.8416990087236536E+00 ++ 1 42 2.8963706388516774E-01 3.4220973094358569E+00 1.3527222233246401E+00 2.9841578592458634E-01 ++ 1 43 3.3240856510350132E+00 1.9977206504626281E+01 1.0533032366441756E+01 1.8362183066460305E+00 ++ 1 44 5.5968160844972745E+00 2.9479500954936675E+01 1.4663357897716818E+01 2.4340402007751933E+00 ++ 1 45 7.3194532436105672E-02 1.4240027432637063E+00 4.6184059564430718E-01 1.0603619804309938E-01 ++ 1 46 7.4351404260172327E-01 6.1601360099088307E+00 3.0926623459215312E+00 5.2746971733324144E-01 ++ 1 47 1.0304047665725904E+00 9.5490875529313932E+00 4.6615470051220029E+00 8.8228607777747381E-01 ++ 1 48 5.3439780036913555E-02 6.0792049084128386E-01 2.0133541277710790E-01 4.7497199912796259E-02 ++ 1 49 1.0984946263275692E+00 5.3381605458179147E+00 2.9222626179881503E+00 4.9078113758325748E-01 ++ 1 50 9.3741001607568142E-01 6.0472356274080674E+00 2.8114797251218855E+00 5.0873676433244819E-01 ++ 1 51 1.1424085007079182E-01 2.3139492223359586E+00 7.5719953168832033E-01 2.0833570661709583E-01 ++ 1 52 1.4315113742496002E+00 1.3300925195398728E+01 5.8838374866614309E+00 1.2171600869775945E+00 ++ 1 53 3.5503714858105737E+00 2.1312715022502385E+01 1.0871674742056101E+01 1.8799426423890726E+00 ++ 1 54 1.0963309213378970E-01 2.0788696656585590E+00 6.3126459151902947E-01 1.7541529953806104E-01 ++ 1 55 1.6510272306266744E+00 1.2357046870783602E+01 5.7724472752012481E+00 1.1927743223366301E+00 ++ 1 56 3.3307522004182251E+00 1.8663597697385917E+01 9.2207406968320633E+00 1.5761279490996694E+00 ++ 1 57 2.7455727216146104E-02 9.1674320906634155E-01 2.1461170716720621E-01 6.1714021121502906E-02 ++ 1 58 3.6192386693953038E-01 3.8875893126984216E+00 1.7092032560335464E+00 3.4843371038350474E-01 ++ 1 59 5.6557210052590146E-01 6.1563972117346957E+00 2.9617726398537609E+00 5.9044611830216798E-01 ++ 1 60 2.0196364035104716E-02 3.3469617649847838E-01 9.3035775655912298E-02 2.7640180745065839E-02 ++ 1 61 5.5357670454431462E-01 3.1907980705952856E+00 1.5901399654465433E+00 3.0513520444755149E-01 ++ 1 62 5.3781344801473907E-01 3.6339755326587713E+00 1.6575261374157455E+00 3.1383714619102349E-01 ++ 1 63 9.6664268597268675E-05 1.4867672619417913E-01 4.3177785208556420E-03 8.2707901241799234E-03 ++ 1 64 1.2006437712525238E-02 1.1332481089585240E+00 1.2838035367153358E-01 1.3388538744183132E-01 ++ 1 65 2.0772479772511018E-01 1.8626169502984133E+00 8.2255201121385824E-01 1.7849382645365078E-01 ++ 1 66 8.7907438908811975E-05 1.2622839046469150E-01 4.4000149614673457E-03 1.1827043706432264E-02 ++ 1 67 1.3369106385547676E-02 8.7813896596785235E-01 1.1827747851010054E-01 1.1347348778532439E-01 ++ 1 68 1.7657303404092337E-01 1.4295433698727396E+00 6.2121356605669209E-01 1.2933064669650537E-01 ++ 1 69 2.8597998667575309E-03 3.7304172172637867E-01 3.7665097851475426E-02 3.7208167402427196E-02 ++ 1 70 1.5902143209986809E-05 2.6009225424800504E-02 7.2450937404019229E-04 2.4859888979869879E-03 ++ 1 71 4.7171431923273572E-03 1.6025670770457742E-01 2.8821358718588475E-02 1.9416774232856850E-02 ++ 1 72 1.5331295649388408E-02 1.9310943777686740E-01 6.9677412943044442E-02 1.7784064753732315E-02 ++ 2 1 2.4721472942648627E-02 1.5073065774351924E+00 5.1894025713961534E-01 1.2292746613848948E-01 ++ 2 2 2.4966843476303169E-01 2.6917832996745195E+00 1.5515938962961904E+00 2.2894178892035891E-01 ++ 2 3 1.8582961795319244E-03 3.8171243121869747E+00 1.1221679663414206E+00 3.9926224172528085E-01 ++ 2 4 6.9308990079045429E-01 3.9421018903882858E+00 1.9417591382085293E+00 2.7982355416028953E-01 ++ 2 5 5.2213352864915873E-02 5.9786240694290029E+00 2.7894744649522680E+00 6.8818475947171043E-01 ++ 2 6 3.4706330958249576E-01 2.8061894414477742E+00 1.2905107822301898E+00 2.5049917129048904E-01 ++ 2 7 5.6650782795607790E-01 6.0129804050995874E+00 3.4024808580901604E+00 5.3817898895468230E-01 ++ 2 8 8.2160472578002200E-02 2.1591157175155038E+00 9.5893716661004147E-01 2.2068746057755104E-01 ++ 2 9 9.7533565633843480E-02 8.0520717520847240E-01 3.9574121682754421E-01 7.2843087896835634E-02 ++ 2 10 7.5624736998622447E-02 1.2151161903363619E+00 4.2414909548153323E-01 1.1030205700397629E-01 ++ 2 11 3.8590027688988915E-01 3.4170303616374733E+00 1.5389187655267780E+00 2.9839201545750010E-01 ++ 2 12 1.2653139464575366E-01 3.3448693047411142E+00 9.0701446886275106E-01 3.0808232807716252E-01 ++ 2 13 3.5754079396564345E-02 2.3051636092543291E+00 4.5165801949286744E-01 2.0529180913687342E-01 ++ 2 14 1.7360244301899754E+00 9.1860981352526956E+00 5.0318013545245659E+00 7.7006828863188448E-01 ++ 2 15 5.6096556948092302E-01 6.9184291400548386E+00 2.5593433032311834E+00 7.0382259666666958E-01 ++ 2 16 2.7321455653550736E-03 2.6718628880300366E-01 6.8392239083035003E-02 1.8417271845608391E-02 ++ 2 17 1.4998879259624551E-04 2.8869834404308442E-01 3.2421219256901605E-02 2.1462316150937667E-02 ++ 2 18 9.6976148378458242E-03 6.9986551977156553E-01 7.4501947267367571E-02 9.2109247490457000E-02 ++ 2 19 7.5554776729931772E-01 3.8650650491408283E+00 2.1261658860729638E+00 2.9459249679651817E-01 ++ 2 20 2.2984860438624041E-01 2.2399640197541903E+00 8.4832685420611464E-01 2.2013029667841760E-01 ++ 2 21 3.1742242534198488E-02 6.9305314098138393E-01 2.0239450285654340E-01 6.2019223320811959E-02 ++ 2 22 1.6267388613945685E-01 1.8982342788109985E+00 8.1342448996901984E-01 1.7017885772188068E-01 ++ 2 23 4.3623299253776143E-02 1.8524213261728384E+00 4.3372964228967342E-01 1.6475284995752615E-01 ++ 2 24 1.1782155855406862E-02 1.3256780035707432E+00 2.0203673375826020E-01 1.2375770385162231E-01 ++ 2 25 9.5572013219445029E-01 5.1585503300832807E+00 2.7312178298449119E+00 4.5027566865612645E-01 ++ 2 26 2.1346552007948805E-01 3.7560054368796258E+00 1.2309867059977997E+00 3.8895981570570448E-01 ++ 2 27 1.0778454975081308E-03 1.6230009416534466E-01 3.4353839552470775E-02 1.0338804556484340E-02 ++ 2 28 4.1455680376600344E-05 1.3561930079689324E-01 1.3464607540962245E-02 9.4307016558753589E-03 ++ 2 29 2.9811923400491925E-03 3.9674788724187127E-01 3.2946560522656709E-02 5.3575100644579036E-02 ++ 2 30 4.0860996892032608E-01 2.1541090596644543E+00 1.1291055145629398E+00 1.6554701558125592E-01 ++ 2 31 8.7689965003411183E-02 1.1196100344004409E+00 3.9704096379805787E-01 1.1606734505235136E-01 ++ 2 32 2.0029888316796539E-05 1.7556653440553127E-02 1.4233102888664287E-03 1.3598121443903737E-03 ++ 2 33 5.2716716179610746E-06 4.4644993845652417E-02 1.7086280138653978E-03 4.2643079956046579E-03 ++ 2 34 8.8339290835669212E-07 1.2139204575362132E-02 4.1922038284938451E-04 1.5155281653507265E-03 ++ 2 35 1.2653672947005059E+00 8.9337925904902882E+00 4.2637335795708999E+00 5.9362291906692699E-01 ++ 2 36 4.3025897744283652E+00 2.4744209023066571E+01 1.4272525712868205E+01 1.9700222663219151E+00 ++ 2 37 2.9677470818795189E+00 2.5847640450705327E+01 1.1788593731598802E+01 2.3639335745006553E+00 ++ 2 38 4.8673248345854536E-01 6.9220258514917292E+00 2.9410791137038919E+00 5.0416378898015868E-01 ++ 2 39 4.7312413761643519E+00 2.4784350068345699E+01 1.4182436900763136E+01 1.9734981280505293E+00 ++ 2 40 2.7914940844674572E+00 2.2909604188642842E+01 1.0258913931047273E+01 2.0538117984713926E+00 ++ 2 41 5.1976352609600407E-01 3.0581982698648895E+00 1.1910833091075925E+00 2.2566892125976182E-01 ++ 2 42 1.0695804209866875E+00 7.2313250376604037E+00 3.9928775708897235E+00 5.8095727320582324E-01 ++ 2 43 8.4628209088378592E-01 7.5313801441068913E+00 3.3982729265620653E+00 7.1123273080942895E-01 ++ 2 44 7.0763463381880415E-02 1.2969398476188700E+00 3.1793764328087359E-01 1.3617384576811825E-01 ++ 2 45 1.3721123798749537E+00 6.3973513973729199E+00 3.7457022157866304E+00 5.0158792550110110E-01 ++ 2 46 6.3964342968618404E-01 4.7161013997028380E+00 1.9947659320351354E+00 4.2776493844298569E-01 ++ 2 47 8.6532747970285151E-01 6.1240088873304499E+00 2.7402018484921369E+00 4.0552538612845523E-01 ++ 2 48 2.5315105294788682E+00 1.5776758660822487E+01 8.7867531123795093E+00 1.2800885070636867E+00 ++ 2 49 1.5679508239487920E+00 1.6123025100421103E+01 6.9389600266532643E+00 1.5752331036924878E+00 ++ 2 50 2.4475421880204548E-01 4.5715135037651979E+00 1.7778621079614614E+00 3.3311384228682872E-01 ++ 2 51 2.8365798870360606E+00 1.5735394223700631E+01 8.7129345829426814E+00 1.2788947945672131E+00 ++ 2 52 1.4825266957775993E+00 1.4111085036729261E+01 5.9550381055833128E+00 1.3412575984240060E+00 ++ 2 53 2.9486345514961088E-01 2.1632897998459173E+00 7.6894782290828789E-01 1.6439255789853263E-01 ++ 2 54 6.1183454216254696E-01 4.7418024842673727E+00 2.4364672738977449E+00 3.8379810845509604E-01 ++ 2 55 4.2978046698724798E-01 4.7295979558909700E+00 2.0069121315341767E+00 4.7649159304923261E-01 ++ 2 56 3.3379248097225291E-02 8.3272635081969881E-01 1.7274845946125020E-01 8.7956031429209408E-02 ++ 2 57 8.2656009161897048E-01 3.9467471262168639E+00 2.2459243943426777E+00 3.1269124051179731E-01 ++ 2 58 3.1171589063801924E-01 2.7714452296122714E+00 1.1129251102859337E+00 2.6297335909685149E-01 ++ 2 59 2.6592109568248031E-02 5.6825603390221913E-01 2.0877471778793405E-01 4.9135988886466996E-02 ++ 2 60 7.2485536842319745E-02 1.1034806181844534E+00 4.5818934497666303E-01 1.0344323974312900E-01 ++ 2 61 5.9263838221524185E-03 1.2515028539804678E+00 2.4502825958578195E-01 1.1006546541667923E-01 ++ 2 62 3.5994334696395447E-03 3.9125406849266531E-01 8.9107610428087070E-02 3.1854933024728180E-02 ++ 2 63 7.2533340578499653E-02 1.0927078443379801E+00 4.4612155612487853E-01 1.0164232620041405E-01 ++ 2 64 5.4706332551405917E-03 9.8645463183530846E-01 1.9457952454956559E-01 8.6829363320211461E-02 ++ 2 65 1.7435002600794914E-04 5.6940854477051987E-02 3.9265019004702875E-03 5.9979210203388224E-03 ++ 2 66 2.1035187678847361E-02 2.2735828246294021E-01 9.5459655622289877E-02 2.0577872261152416E-02 +diff --git a/examples/interface-LAMMPS/Cu2S_PBE_external/nnp-data/weights.016.data b/examples/interface-LAMMPS/Cu2S_PBE_external/nnp-data/weights.016.data +new file mode 100644 +index 0000000..226e198 +--- /dev/null ++++ b/examples/interface-LAMMPS/Cu2S_PBE_external/nnp-data/weights.016.data +@@ -0,0 +1,2517 @@ ++################################################################################ ++# Neural network connection values (weights and biases). ++################################################################################ ++# Col Name Description ++################################################################################ ++# 1 connection Neural network connection value. ++# 2 t Connection type (a = weight, b = bias). ++# 3 index Index enumerating weights. ++# 4 l_s Starting point layer (end point layer for biases). ++# 5 n_s Starting point neuron in starting layer (end point neuron for biases). ++# 6 l_e End point layer. ++# 7 n_e End point neuron in end layer. ++################################################################################ ++# 1 2 3 4 5 6 7 ++# connection t index l_s n_s l_e n_e ++############################################################ ++ 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2.4850322743179074E+00 a 857 0 35 1 7 ++ -4.8766899473906324E+00 a 858 0 35 1 8 ++ 2.9793363504760326E+00 a 859 0 35 1 9 ++ 2.2166203891693956E+00 a 860 0 35 1 10 ++ 3.4930092120518386E+00 a 861 0 35 1 11 ++ -3.6304091130779276E-01 a 862 0 35 1 12 ++ -7.0373016514062954E+00 a 863 0 35 1 13 ++ -2.2876642253677573E+00 a 864 0 35 1 14 ++ -7.0132305773958672E+00 a 865 0 35 1 15 ++ -2.3821826156555042E+00 a 866 0 35 1 16 ++ -4.0437272342602499E+00 a 867 0 35 1 17 ++ 2.6866447663349263E-01 a 868 0 35 1 18 ++ -3.9552152747004308E+00 a 869 0 35 1 19 ++ -8.7756316382045840E-01 a 870 0 35 1 20 ++ 3.3326662334019543E+00 a 871 0 35 1 21 ++ 3.8970855033607417E+00 a 872 0 35 1 22 ++ -2.2956323067079518E+00 a 873 0 35 1 23 ++ 4.5599036096441861E+00 a 874 0 35 1 24 ++ -9.4475176857527454E-01 a 875 0 35 1 25 ++ -5.3335482389019993E-02 a 876 0 36 1 1 ++ -8.6511267890635102E-01 a 877 0 36 1 2 ++ -3.0127788051002230E-01 a 878 0 36 1 3 ++ -2.3778621805325548E-01 a 879 0 36 1 4 ++ 5.8773187210102695E-01 a 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38 1 2 ++ -1.3807727825099692E+00 a 928 0 38 1 3 ++ 2.6458935283756495E+00 a 929 0 38 1 4 ++ 2.3783075869565988E+00 a 930 0 38 1 5 ++ 1.8682727794706724E+00 a 931 0 38 1 6 ++ -2.9318903205811906E+00 a 932 0 38 1 7 ++ -1.8350306031911416E+00 a 933 0 38 1 8 ++ -1.4522795088778515E+00 a 934 0 38 1 9 ++ 4.0319320144369114E-01 a 935 0 38 1 10 ++ -2.5478959248811255E+00 a 936 0 38 1 11 ++ 1.4487860095404790E+00 a 937 0 38 1 12 ++ 3.6954948335745894E+00 a 938 0 38 1 13 ++ 3.3283533108721536E-02 a 939 0 38 1 14 ++ 2.9692976302316820E+00 a 940 0 38 1 15 ++ 8.0314875542281683E-01 a 941 0 38 1 16 ++ 1.5288978956162408E-01 a 942 0 38 1 17 ++ -1.2095765617605585E+00 a 943 0 38 1 18 ++ 1.8019826350487504E+00 a 944 0 38 1 19 ++ -2.4886424690308000E+00 a 945 0 38 1 20 ++ -2.8351891890029624E+00 a 946 0 38 1 21 ++ -2.9504469666703956E+00 a 947 0 38 1 22 ++ -1.8916134252085453E+00 a 948 0 38 1 23 ++ -4.0727619399917216E+00 a 949 0 38 1 24 ++ 9.5112865741770830E-02 a 950 0 38 1 25 ++ 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-1.0161537011667791E+01 a 998 0 40 1 23 ++ -8.5990568463731432E+00 a 999 0 40 1 24 ++ -1.2059566444411955E+01 a 1000 0 40 1 25 ++ 1.8413404847115813E+00 a 1001 0 41 1 1 ++ -3.8475805628681981E+00 a 1002 0 41 1 2 ++ 5.1211975887907766E+00 a 1003 0 41 1 3 ++ 1.4256904778337207E+01 a 1004 0 41 1 4 ++ 9.2547041875222504E+00 a 1005 0 41 1 5 ++ 3.4042412454122282E+00 a 1006 0 41 1 6 ++ -1.3023938321847590E+00 a 1007 0 41 1 7 ++ 2.2155886075941492E+01 a 1008 0 41 1 8 ++ -6.5342131557579792E+00 a 1009 0 41 1 9 ++ -8.3796684025779893E+00 a 1010 0 41 1 10 ++ -3.7980303499827855E+01 a 1011 0 41 1 11 ++ 1.6831154032224269E+01 a 1012 0 41 1 12 ++ -1.4437594604617102E+01 a 1013 0 41 1 13 ++ 1.1733880218469935E+01 a 1014 0 41 1 14 ++ -6.0025091405998445E+00 a 1015 0 41 1 15 ++ 6.2570145124414003E+00 a 1016 0 41 1 16 ++ 1.0384886414135490E+01 a 1017 0 41 1 17 ++ -2.5075017967909576E+00 a 1018 0 41 1 18 ++ 1.4273720043226309E+01 a 1019 0 41 1 19 ++ 1.6493280621743104E+01 a 1020 0 41 1 20 ++ 2.6715789648552382E+00 a 1021 0 41 1 21 ++ 5.0401772161378688E+01 a 1022 0 41 1 22 ++ 6.5927033821900602E+00 a 1023 0 41 1 23 ++ 7.3470055379644813E-03 a 1024 0 41 1 24 ++ -2.5776688656176381E+00 a 1025 0 41 1 25 ++ 8.1499299378570580E+00 a 1026 0 42 1 1 ++ 2.7160248039471171E+01 a 1027 0 42 1 2 ++ -1.3665983803648619E+01 a 1028 0 42 1 3 ++ 1.6298607669974125E+01 a 1029 0 42 1 4 ++ -2.7347983443304553E+00 a 1030 0 42 1 5 ++ 3.4405791115615187E+00 a 1031 0 42 1 6 ++ 9.5290398906039560E+00 a 1032 0 42 1 7 ++ 1.5746235064070706E+01 a 1033 0 42 1 8 ++ 1.3661515875595043E-01 a 1034 0 42 1 9 ++ -1.9967907430067700E+00 a 1035 0 42 1 10 ++ 9.7408007483198471E+00 a 1036 0 42 1 11 ++ -5.3801202233135770E-01 a 1037 0 42 1 12 ++ -1.7420124752446229E+00 a 1038 0 42 1 13 ++ 4.8921057506192716E+00 a 1039 0 42 1 14 ++ 3.3890069603618955E+00 a 1040 0 42 1 15 ++ 5.3524119761038538E+00 a 1041 0 42 1 16 ++ 1.2235151986210755E+00 a 1042 0 42 1 17 ++ -8.1161713690749480E+00 a 1043 0 42 1 18 ++ 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1.1516239728599513E+00 a 1734 0 70 1 9 ++ -2.0384770263062522E+00 a 1735 0 70 1 10 ++ -7.6817618826136451E+00 a 1736 0 70 1 11 ++ 1.0120001157217299E+01 a 1737 0 70 1 12 ++ 1.0087022878173894E+01 a 1738 0 70 1 13 ++ 2.2432550145266412E+00 a 1739 0 70 1 14 ++ -6.8762538042459758E+00 a 1740 0 70 1 15 ++ 3.0213218929860495E+00 a 1741 0 70 1 16 ++ -9.1178292967124648E+00 a 1742 0 70 1 17 ++ -9.6488638931078774E-01 a 1743 0 70 1 18 ++ 2.9844731228883328E+00 a 1744 0 70 1 19 ++ -2.7082697570217524E+00 a 1745 0 70 1 20 ++ -1.9960079918999998E+01 a 1746 0 70 1 21 ++ 1.3264212627483682E+00 a 1747 0 70 1 22 ++ -1.0094480364717384E+00 a 1748 0 70 1 23 ++ 6.1195316035480793E+00 a 1749 0 70 1 24 ++ -2.2836350292334888E+00 a 1750 0 70 1 25 ++ -1.5148185069288371E+00 a 1751 0 71 1 1 ++ -3.5455228321086546E-01 a 1752 0 71 1 2 ++ 6.3039307448325629E-02 a 1753 0 71 1 3 ++ -1.6625871343178562E+00 a 1754 0 71 1 4 ++ -6.0840877630711852E+00 a 1755 0 71 1 5 ++ 4.2969783923498356E-01 a 1756 0 71 1 6 ++ 1.6849174379116865E+00 a 1757 0 71 1 7 ++ 8.9886959885068318E+00 a 1758 0 71 1 8 ++ 5.5573878968351476E-01 a 1759 0 71 1 9 ++ -3.4792334227780373E+00 a 1760 0 71 1 10 ++ 3.6144947917176755E+00 a 1761 0 71 1 11 ++ -5.3242607337722907E+00 a 1762 0 71 1 12 ++ -4.2011996309939885E+00 a 1763 0 71 1 13 ++ 3.2298751228608515E+00 a 1764 0 71 1 14 ++ 1.8825051584889532E+00 a 1765 0 71 1 15 ++ -1.8961857615891467E-01 a 1766 0 71 1 16 ++ -1.1204727218381718E+00 a 1767 0 71 1 17 ++ 5.8296231817923125E+00 a 1768 0 71 1 18 ++ -2.7569769703652081E+00 a 1769 0 71 1 19 ++ 6.2509652869303896E+00 a 1770 0 71 1 20 ++ 7.3099341385745902E+00 a 1771 0 71 1 21 ++ 3.4091684101779327E+00 a 1772 0 71 1 22 ++ 7.7927094737192535E+00 a 1773 0 71 1 23 ++ 7.1032964612989176E+00 a 1774 0 71 1 24 ++ -2.1248316536988008E+00 a 1775 0 71 1 25 ++ -2.8565429715710794E-01 a 1776 0 72 1 1 ++ 5.3486017758130078E-01 a 1777 0 72 1 2 ++ 5.3877247586652199E-01 a 1778 0 72 1 3 ++ 2.3453143416704650E-01 a 1779 0 72 1 4 ++ 1.3489336844355190E-01 a 1780 0 72 1 5 ++ 9.1964253840021981E-01 a 1781 0 72 1 6 ++ -4.2626451962297102E-01 a 1782 0 72 1 7 ++ -3.6185888408055283E-01 a 1783 0 72 1 8 ++ 3.6939568629994013E-01 a 1784 0 72 1 9 ++ -2.5882852755145358E-01 a 1785 0 72 1 10 ++ -1.5569841670453506E+00 a 1786 0 72 1 11 ++ -1.8835587727618484E+00 a 1787 0 72 1 12 ++ -7.7120877965652712E-01 a 1788 0 72 1 13 ++ 8.1980833234742223E-01 a 1789 0 72 1 14 ++ 1.9481422398229112E-01 a 1790 0 72 1 15 ++ -8.0628825824878236E-01 a 1791 0 72 1 16 ++ -1.0371067287322926E+00 a 1792 0 72 1 17 ++ -4.3760611806115551E-01 a 1793 0 72 1 18 ++ 9.8623879832675329E-02 a 1794 0 72 1 19 ++ -7.5410028995025702E-01 a 1795 0 72 1 20 ++ -1.2313787058509964E+00 a 1796 0 72 1 21 ++ -4.6741452879831155E-02 a 1797 0 72 1 22 ++ -4.4269157854319681E-02 a 1798 0 72 1 23 ++ 1.7151129017615777E-01 a 1799 0 72 1 24 ++ 3.2149250192846229E-01 a 1800 0 72 1 25 ++ -1.2487799204729562E+00 b 1801 1 1 ++ 7.7797875052564691E-02 b 1802 1 2 ++ -1.1527934681933877E-01 b 1803 1 3 ++ -2.8431889201310762E-01 b 1804 1 4 ++ 5.5831725553046441E-01 b 1805 1 5 ++ 2.8860892427759248E+00 b 1806 1 6 ++ -1.3445325409540025E+00 b 1807 1 7 ++ 6.6670686103261509E+00 b 1808 1 8 ++ 3.5820158276553177E-01 b 1809 1 9 ++ 3.5785148839511103E+00 b 1810 1 10 ++ -8.8101281474293580E-01 b 1811 1 11 ++ -5.3726668973875906E+00 b 1812 1 12 ++ -6.4114714028020847E-01 b 1813 1 13 ++ 1.5565127033840587E+00 b 1814 1 14 ++ -1.7602464299350837E-02 b 1815 1 15 ++ 1.8777261894948953E+00 b 1816 1 16 ++ 1.4994055174586114E+00 b 1817 1 17 ++ -7.2199500908977243E-01 b 1818 1 18 ++ 9.2731866344858893E-01 b 1819 1 19 ++ -4.4839087509791570E-01 b 1820 1 20 ++ -2.1355087601187956E+00 b 1821 1 21 ++ -5.9468786076051305E-01 b 1822 1 22 ++ -1.4586824355018946E+00 b 1823 1 23 ++ -1.0118916679592884E+00 b 1824 1 24 ++ -1.1773719431755225E+00 b 1825 1 25 ++ -1.5657428780940730E+00 a 1826 1 1 2 1 ++ -1.5012822554420542E+00 a 1827 1 1 2 2 ++ -1.2445510657315391E+00 a 1828 1 1 2 3 ++ 4.6535124151521978E-01 a 1829 1 1 2 4 ++ -3.0238704945460926E+00 a 1830 1 1 2 5 ++ -2.0379620934455489E+00 a 1831 1 1 2 6 ++ 7.4948788266366556E-02 a 1832 1 1 2 7 ++ -6.0290099180791534E-01 a 1833 1 1 2 8 ++ 1.7460323129727879E+00 a 1834 1 1 2 9 ++ 2.5007013971091658E+00 a 1835 1 1 2 10 ++ -1.4583060785096735E-01 a 1836 1 1 2 11 ++ -1.9262900473130924E+00 a 1837 1 1 2 12 ++ 5.8244956699951933E-01 a 1838 1 1 2 13 ++ -2.4157948338689561E+00 a 1839 1 1 2 14 ++ 1.3930646447971677E+00 a 1840 1 1 2 15 ++ -3.3884524734286364E-01 a 1841 1 1 2 16 ++ 5.0915893349041390E-02 a 1842 1 1 2 17 ++ -5.6109069774343445E-01 a 1843 1 1 2 18 ++ -9.4868143504376856E-01 a 1844 1 1 2 19 ++ 9.6827317475849287E-02 a 1845 1 1 2 20 ++ -5.9013678435448087E+00 a 1846 1 1 2 21 ++ 9.7890502371388077E-01 a 1847 1 1 2 22 ++ -4.4111725189133528E+00 a 1848 1 1 2 23 ++ 1.8482352604811032E-02 a 1849 1 1 2 24 ++ -2.8284859187456629E-01 a 1850 1 1 2 25 ++ 2.0628489763983970E-01 a 1851 1 2 2 1 ++ -5.5396624504985370E-01 a 1852 1 2 2 2 ++ -1.5193082965932591E-02 a 1853 1 2 2 3 ++ 7.5033900530820685E-01 a 1854 1 2 2 4 ++ 1.6660381270511398E-01 a 1855 1 2 2 5 ++ -3.3264378673577971E-01 a 1856 1 2 2 6 ++ 6.0446696452873461E-01 a 1857 1 2 2 7 ++ 4.8182119618694658E-01 a 1858 1 2 2 8 ++ -6.1254123670479155E-01 a 1859 1 2 2 9 ++ 1.1417688385928499E+00 a 1860 1 2 2 10 ++ -1.5054546644990752E+00 a 1861 1 2 2 11 ++ 1.8610934627716093E-02 a 1862 1 2 2 12 ++ 7.0237315233166497E-01 a 1863 1 2 2 13 ++ 9.4212554739512056E-01 a 1864 1 2 2 14 ++ -6.4243325216574909E-01 a 1865 1 2 2 15 ++ 2.0638482947612933E+00 a 1866 1 2 2 16 ++ -7.8489263650035335E-02 a 1867 1 2 2 17 ++ 8.8188283383270472E-01 a 1868 1 2 2 18 ++ 5.6847475917655665E-01 a 1869 1 2 2 19 ++ 3.4854878075637896E-01 a 1870 1 2 2 20 ++ 1.4875468096208677E-01 a 1871 1 2 2 21 ++ 1.1162641631624876E-01 a 1872 1 2 2 22 ++ 1.1416286121652623E+00 a 1873 1 2 2 23 ++ 8.0566577322750998E-01 a 1874 1 2 2 24 ++ -1.3768822327400507E+00 a 1875 1 2 2 25 ++ 5.2100349813620650E-01 a 1876 1 3 2 1 ++ 3.0316390750570238E-01 a 1877 1 3 2 2 ++ -2.3370128152310604E-01 a 1878 1 3 2 3 ++ -1.0820688792652087E+00 a 1879 1 3 2 4 ++ 2.1060281157526037E-01 a 1880 1 3 2 5 ++ -3.6728393525156205E-01 a 1881 1 3 2 6 ++ -1.7794340421478609E+00 a 1882 1 3 2 7 ++ -4.3969196635008256E-01 a 1883 1 3 2 8 ++ -6.5240078672733570E-01 a 1884 1 3 2 9 ++ 1.3030748053589755E-01 a 1885 1 3 2 10 ++ 8.0208201643578281E-01 a 1886 1 3 2 11 ++ -5.0642791152315048E-01 a 1887 1 3 2 12 ++ 1.7175121486555200E-02 a 1888 1 3 2 13 ++ -1.7539793329208120E-01 a 1889 1 3 2 14 ++ -1.9760102634297960E+00 a 1890 1 3 2 15 ++ -6.5964298566673879E-02 a 1891 1 3 2 16 ++ 2.1354437430032353E-01 a 1892 1 3 2 17 ++ 3.7292555470519495E-01 a 1893 1 3 2 18 ++ -2.8759373610684746E-01 a 1894 1 3 2 19 ++ -3.0111096782562924E-01 a 1895 1 3 2 20 ++ -1.7306176309591917E-01 a 1896 1 3 2 21 ++ -1.2005571011494226E-01 a 1897 1 3 2 22 ++ 1.3295388504771954E-01 a 1898 1 3 2 23 ++ 8.3138458757209516E-02 a 1899 1 3 2 24 ++ 1.5856154095117295E-04 a 1900 1 3 2 25 ++ 6.4572709345253165E-01 a 1901 1 4 2 1 ++ -5.7946715376023517E-01 a 1902 1 4 2 2 ++ -1.0108148324035785E-02 a 1903 1 4 2 3 ++ -1.6260047633919668E+00 a 1904 1 4 2 4 ++ 1.2063924357050895E+00 a 1905 1 4 2 5 ++ -1.3308086608013470E-01 a 1906 1 4 2 6 ++ -2.0744033026290049E-01 a 1907 1 4 2 7 ++ 8.7004036554679898E-04 a 1908 1 4 2 8 ++ 1.3776545639614570E+00 a 1909 1 4 2 9 ++ -4.1679170481413325E-01 a 1910 1 4 2 10 ++ 1.2085768686834414E-01 a 1911 1 4 2 11 ++ 6.7417090723776829E-02 a 1912 1 4 2 12 ++ 7.2831441702454858E-01 a 1913 1 4 2 13 ++ 4.1882179725900914E-01 a 1914 1 4 2 14 ++ 8.6071127382993529E-01 a 1915 1 4 2 15 ++ -1.0475505670392704E+00 a 1916 1 4 2 16 ++ 4.1797053832508835E-01 a 1917 1 4 2 17 ++ 9.0950721709203083E-02 a 1918 1 4 2 18 ++ -2.0125699174728634E-01 a 1919 1 4 2 19 ++ 4.3360061561778840E-01 a 1920 1 4 2 20 ++ -8.7167096012562095E-01 a 1921 1 4 2 21 ++ -2.4539897225218532E-01 a 1922 1 4 2 22 ++ -5.3604239110809038E-01 a 1923 1 4 2 23 ++ -2.2337993987488888E-01 a 1924 1 4 2 24 ++ 3.1846049011561406E-01 a 1925 1 4 2 25 ++ 1.1434219399741365E-01 a 1926 1 5 2 1 ++ 1.7880919133127568E-01 a 1927 1 5 2 2 ++ -1.8179159527255145E-01 a 1928 1 5 2 3 ++ -4.5488815247472342E-01 a 1929 1 5 2 4 ++ -6.1598699822076874E-01 a 1930 1 5 2 5 ++ -2.4359478240808174E-01 a 1931 1 5 2 6 ++ -2.7633669765488156E-01 a 1932 1 5 2 7 ++ 5.6548513047232192E-02 a 1933 1 5 2 8 ++ -1.1856375180802950E-01 a 1934 1 5 2 9 ++ 1.9838320239404128E-01 a 1935 1 5 2 10 ++ -5.5839996553118054E-01 a 1936 1 5 2 11 ++ 8.5683677871477751E-02 a 1937 1 5 2 12 ++ -4.3990229216539417E-02 a 1938 1 5 2 13 ++ -8.2580380946034065E-02 a 1939 1 5 2 14 ++ -2.5926939478179243E+00 a 1940 1 5 2 15 ++ -2.9263488552138478E-01 a 1941 1 5 2 16 ++ 7.4326458357632263E-01 a 1942 1 5 2 17 ++ 4.2013924569516037E-01 a 1943 1 5 2 18 ++ -5.8280302654581832E-02 a 1944 1 5 2 19 ++ -3.2612804852919446E-02 a 1945 1 5 2 20 ++ 3.0897375192782450E-01 a 1946 1 5 2 21 ++ -3.4554814584389509E-01 a 1947 1 5 2 22 ++ 5.6462638020854716E-01 a 1948 1 5 2 23 ++ -2.2840636874785014E-01 a 1949 1 5 2 24 ++ -4.9669234553755076E-01 a 1950 1 5 2 25 ++ 1.1758939649783381E-01 a 1951 1 6 2 1 ++ 8.6738679928268236E-01 a 1952 1 6 2 2 ++ -8.2268243221940873E-01 a 1953 1 6 2 3 ++ -1.7656641024661676E-01 a 1954 1 6 2 4 ++ -7.3983486152494982E-01 a 1955 1 6 2 5 ++ 5.9385478664743296E-01 a 1956 1 6 2 6 ++ -4.2593570872866021E-01 a 1957 1 6 2 7 ++ -1.9801025124105215E-01 a 1958 1 6 2 8 ++ -4.6730416799726238E-01 a 1959 1 6 2 9 ++ 1.8116336463074925E-01 a 1960 1 6 2 10 ++ -7.5935659696139179E-01 a 1961 1 6 2 11 ++ -2.7885626460361607E-01 a 1962 1 6 2 12 ++ 2.2498372487170440E-01 a 1963 1 6 2 13 ++ -2.6922194278960770E-01 a 1964 1 6 2 14 ++ 8.2356834198746176E-02 a 1965 1 6 2 15 ++ -1.9959174200148408E+00 a 1966 1 6 2 16 ++ -9.1441649022992150E-02 a 1967 1 6 2 17 ++ -3.2893725936322316E-01 a 1968 1 6 2 18 ++ 8.4708812890909327E-02 a 1969 1 6 2 19 ++ -9.8738542155083330E-03 a 1970 1 6 2 20 ++ -1.5706979176219785E-01 a 1971 1 6 2 21 ++ -3.3385820430832114E-01 a 1972 1 6 2 22 ++ -8.1658461786034431E-01 a 1973 1 6 2 23 ++ 4.2826805041754107E-01 a 1974 1 6 2 24 ++ 6.7595378736221203E-03 a 1975 1 6 2 25 ++ -1.4858293771378450E-01 a 1976 1 7 2 1 ++ -4.8665064878920916E-01 a 1977 1 7 2 2 ++ 9.3147532658334302E-03 a 1978 1 7 2 3 ++ 2.2071434698840436E-01 a 1979 1 7 2 4 ++ -3.1521981986003578E+00 a 1980 1 7 2 5 ++ 1.4896102615333093E-01 a 1981 1 7 2 6 ++ 2.0639082326871608E-01 a 1982 1 7 2 7 ++ 1.4764434422173356E+00 a 1983 1 7 2 8 ++ -8.5415180586937678E-01 a 1984 1 7 2 9 ++ 2.0056826451387089E+00 a 1985 1 7 2 10 ++ -1.6035541337428121E+00 a 1986 1 7 2 11 ++ -1.0126746741541708E-01 a 1987 1 7 2 12 ++ 1.0176837892450277E+00 a 1988 1 7 2 13 ++ 5.8650237148957363E-01 a 1989 1 7 2 14 ++ 6.8764775335937489E-01 a 1990 1 7 2 15 ++ -1.6327881928548789E+00 a 1991 1 7 2 16 ++ -2.6588597247788198E-01 a 1992 1 7 2 17 ++ 1.9718370666773979E-01 a 1993 1 7 2 18 ++ 4.3601566297954825E-01 a 1994 1 7 2 19 ++ -2.7082844396133726E-01 a 1995 1 7 2 20 ++ 3.2206390922604272E-01 a 1996 1 7 2 21 ++ 5.0949702830703934E-03 a 1997 1 7 2 22 ++ -1.3049790188741632E+00 a 1998 1 7 2 23 ++ 4.2026808266723220E-01 a 1999 1 7 2 24 ++ -6.3063301866048659E-03 a 2000 1 7 2 25 ++ -2.6986778384233595E-01 a 2001 1 8 2 1 ++ 1.0472413049447822E+00 a 2002 1 8 2 2 ++ 2.1270075261563209E-01 a 2003 1 8 2 3 ++ 1.0059956884525167E-02 a 2004 1 8 2 4 ++ -5.6674331507128162E-01 a 2005 1 8 2 5 ++ -4.1069951508364727E-01 a 2006 1 8 2 6 ++ -5.7946760577066525E-01 a 2007 1 8 2 7 ++ -6.9320514952269952E-01 a 2008 1 8 2 8 ++ -2.6235771311219197E-01 a 2009 1 8 2 9 ++ -4.9114985182179943E-01 a 2010 1 8 2 10 ++ -6.4751077129371837E-01 a 2011 1 8 2 11 ++ 1.6623516048991380E-01 a 2012 1 8 2 12 ++ -1.3252784721447061E-01 a 2013 1 8 2 13 ++ 6.3617130518492077E-02 a 2014 1 8 2 14 ++ -7.9749770183388205E-02 a 2015 1 8 2 15 ++ 2.6810344620231513E-01 a 2016 1 8 2 16 ++ -1.0886590179511721E-01 a 2017 1 8 2 17 ++ -8.5635070249057671E-02 a 2018 1 8 2 18 ++ -8.5883419432118385E-02 a 2019 1 8 2 19 ++ 1.4001812857233212E-01 a 2020 1 8 2 20 ++ 2.4652559241660935E-01 a 2021 1 8 2 21 ++ -1.1705271450291483E-02 a 2022 1 8 2 22 ++ 5.1059887324814701E-01 a 2023 1 8 2 23 ++ -9.2777234250212143E-02 a 2024 1 8 2 24 ++ -6.6631934340703591E-01 a 2025 1 8 2 25 ++ 4.4575672600804567E-01 a 2026 1 9 2 1 ++ -6.7107163032432227E-01 a 2027 1 9 2 2 ++ -3.0179267369944862E-01 a 2028 1 9 2 3 ++ -1.3598496288690123E+00 a 2029 1 9 2 4 ++ -1.4940270248112404E+00 a 2030 1 9 2 5 ++ -2.2080339138801010E-02 a 2031 1 9 2 6 ++ -5.7301816910865744E-01 a 2032 1 9 2 7 ++ -1.0063124051587569E-01 a 2033 1 9 2 8 ++ -2.3012172042264027E+00 a 2034 1 9 2 9 ++ 1.0885556179246252E+00 a 2035 1 9 2 10 ++ -1.1526492907689538E+00 a 2036 1 9 2 11 ++ 3.9520279659304998E-02 a 2037 1 9 2 12 ++ 2.7509795088948047E-01 a 2038 1 9 2 13 ++ -3.2176987618681385E-01 a 2039 1 9 2 14 ++ 1.2152345255401775E+00 a 2040 1 9 2 15 ++ 6.7561788359563746E-01 a 2041 1 9 2 16 ++ 1.2756402711221351E-01 a 2042 1 9 2 17 ++ 4.2778010903937930E-02 a 2043 1 9 2 18 ++ 2.2524717454514478E-01 a 2044 1 9 2 19 ++ -5.9203499543104976E-01 a 2045 1 9 2 20 ++ 1.9472787318819443E-01 a 2046 1 9 2 21 ++ 2.6372584248809827E-01 a 2047 1 9 2 22 ++ -1.2605296128570485E+00 a 2048 1 9 2 23 ++ -4.2493619774884570E-02 a 2049 1 9 2 24 ++ -3.2689975704292223E-01 a 2050 1 9 2 25 ++ -5.0316442252296556E-01 a 2051 1 10 2 1 ++ -1.2776598471010672E+00 a 2052 1 10 2 2 ++ 3.2727687173561748E-01 a 2053 1 10 2 3 ++ -5.2750979806146270E-01 a 2054 1 10 2 4 ++ -5.2100917223171461E-01 a 2055 1 10 2 5 ++ 1.0271103871270988E+00 a 2056 1 10 2 6 ++ -1.3174585043808176E+00 a 2057 1 10 2 7 ++ 1.7860344423744762E-01 a 2058 1 10 2 8 ++ -3.1935218220133910E-01 a 2059 1 10 2 9 ++ 4.0624355231658738E-01 a 2060 1 10 2 10 ++ -8.4263015301232114E-01 a 2061 1 10 2 11 ++ -4.1311568727252523E-01 a 2062 1 10 2 12 ++ -2.0250507836832625E+00 a 2063 1 10 2 13 ++ -4.9669616476317113E-01 a 2064 1 10 2 14 ++ 1.4542353491363211E+00 a 2065 1 10 2 15 ++ -1.0829455537390682E-01 a 2066 1 10 2 16 ++ 3.0637661429549540E-01 a 2067 1 10 2 17 ++ 3.9830418172493465E-01 a 2068 1 10 2 18 ++ -1.6636558535137880E+00 a 2069 1 10 2 19 ++ 7.0498166711701593E-01 a 2070 1 10 2 20 ++ -3.8215339196853010E-01 a 2071 1 10 2 21 ++ -2.9475963780786207E-01 a 2072 1 10 2 22 ++ 1.2815404826499932E+00 a 2073 1 10 2 23 ++ 3.7464874577430729E-01 a 2074 1 10 2 24 ++ 6.7369985980501002E-01 a 2075 1 10 2 25 ++ 1.4787802212199200E-01 a 2076 1 11 2 1 ++ 2.3652422194864106E-01 a 2077 1 11 2 2 ++ -2.9319277439498237E-01 a 2078 1 11 2 3 ++ 8.1893235515044593E-01 a 2079 1 11 2 4 ++ -5.4251461750474061E-01 a 2080 1 11 2 5 ++ -7.9432325051447306E-01 a 2081 1 11 2 6 ++ 5.6741940214747433E-01 a 2082 1 11 2 7 ++ -1.9883538594217587E-01 a 2083 1 11 2 8 ++ 2.4059652163192724E-01 a 2084 1 11 2 9 ++ 9.0487535694630072E-01 a 2085 1 11 2 10 ++ 2.1500450010677571E-01 a 2086 1 11 2 11 ++ -8.8392848708160249E-02 a 2087 1 11 2 12 ++ 4.8911199216330936E-01 a 2088 1 11 2 13 ++ 3.8501747509679890E-01 a 2089 1 11 2 14 ++ 2.0880386832367939E-01 a 2090 1 11 2 15 ++ -1.2898150999726214E+00 a 2091 1 11 2 16 ++ -6.7684897098766336E-02 a 2092 1 11 2 17 ++ -1.3226797298228404E-01 a 2093 1 11 2 18 ++ -7.0860409533946489E-01 a 2094 1 11 2 19 ++ 2.0428970671759283E-01 a 2095 1 11 2 20 ++ 6.1788460934391509E-01 a 2096 1 11 2 21 ++ -1.5387742244322317E-02 a 2097 1 11 2 22 ++ -2.9187261106596285E-01 a 2098 1 11 2 23 ++ -2.7435985561202314E-01 a 2099 1 11 2 24 ++ -2.9893757922781268E-02 a 2100 1 11 2 25 ++ 1.4366492019663546E-01 a 2101 1 12 2 1 ++ -8.3708506447152686E-01 a 2102 1 12 2 2 ++ 8.4900741982625050E-01 a 2103 1 12 2 3 ++ -3.1763858239521897E-01 a 2104 1 12 2 4 ++ -8.5836557564984983E-02 a 2105 1 12 2 5 ++ 4.8971995238975233E-02 a 2106 1 12 2 6 ++ -8.6345064469884769E-01 a 2107 1 12 2 7 ++ -1.8877691890216164E+00 a 2108 1 12 2 8 ++ 4.7870208924774238E-01 a 2109 1 12 2 9 ++ -2.6803285718567860E-01 a 2110 1 12 2 10 ++ -8.3576740507701341E-01 a 2111 1 12 2 11 ++ -2.0233607775747742E-01 a 2112 1 12 2 12 ++ -2.0851336604971404E+00 a 2113 1 12 2 13 ++ 5.5710849793933925E-02 a 2114 1 12 2 14 ++ -2.5441709390192631E+00 a 2115 1 12 2 15 ++ 1.1056110845657674E+00 a 2116 1 12 2 16 ++ 4.1604534414542688E-01 a 2117 1 12 2 17 ++ -2.4025453894460813E-01 a 2118 1 12 2 18 ++ -4.8834369066457661E-01 a 2119 1 12 2 19 ++ 1.2885571052723108E-01 a 2120 1 12 2 20 ++ -5.4132000309146744E-01 a 2121 1 12 2 21 ++ -1.7269282812154974E-01 a 2122 1 12 2 22 ++ -5.8064851629878863E-03 a 2123 1 12 2 23 ++ -1.4394463497698487E-01 a 2124 1 12 2 24 ++ -4.2487948203957382E-01 a 2125 1 12 2 25 ++ 5.8675042735952393E-02 a 2126 1 13 2 1 ++ 1.7863972211172008E-01 a 2127 1 13 2 2 ++ 4.5741880103604365E-01 a 2128 1 13 2 3 ++ 9.1416506499137384E-01 a 2129 1 13 2 4 ++ -7.3674367315233913E-01 a 2130 1 13 2 5 ++ -3.0779431852369288E-01 a 2131 1 13 2 6 ++ -3.2999352842234286E-01 a 2132 1 13 2 7 ++ -5.4956662968530401E-01 a 2133 1 13 2 8 ++ -8.2136164243233878E-01 a 2134 1 13 2 9 ++ 1.2183161209162805E+00 a 2135 1 13 2 10 ++ -1.2314580021681576E-04 a 2136 1 13 2 11 ++ -1.0026980899080576E-01 a 2137 1 13 2 12 ++ -7.5923362473088618E-01 a 2138 1 13 2 13 ++ 8.7341315448514784E-02 a 2139 1 13 2 14 ++ 2.5889498070253123E+00 a 2140 1 13 2 15 ++ 3.2846563407201890E-01 a 2141 1 13 2 16 ++ 2.4140079639811293E-01 a 2142 1 13 2 17 ++ 6.6559640464078706E-01 a 2143 1 13 2 18 ++ -6.0228182791517193E-01 a 2144 1 13 2 19 ++ 5.0959148190761594E-01 a 2145 1 13 2 20 ++ -1.8343764259383200E-01 a 2146 1 13 2 21 ++ -2.0541935684248189E-01 a 2147 1 13 2 22 ++ 5.2020354314273987E-01 a 2148 1 13 2 23 ++ 2.8411193388383044E-01 a 2149 1 13 2 24 ++ 1.5031583886753237E+00 a 2150 1 13 2 25 ++ -1.5611135743074465E+00 a 2151 1 14 2 1 ++ -3.2360297425207724E-01 a 2152 1 14 2 2 ++ -2.8070095488766600E-01 a 2153 1 14 2 3 ++ -4.2682370987576490E-01 a 2154 1 14 2 4 ++ 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6.9805008912145541E-03 a 2431 1 25 2 6 ++ -4.0244240337174698E-02 a 2432 1 25 2 7 ++ 2.3085018839417204E-01 a 2433 1 25 2 8 ++ 4.1477758640374958E-02 a 2434 1 25 2 9 ++ -2.9907893871952584E-01 a 2435 1 25 2 10 ++ 9.9861813798121868E-01 a 2436 1 25 2 11 ++ 6.1719473832720140E-01 a 2437 1 25 2 12 ++ 7.7349291753880958E-02 a 2438 1 25 2 13 ++ 1.9789467747705813E-01 a 2439 1 25 2 14 ++ -1.6963001394405985E+00 a 2440 1 25 2 15 ++ 1.6964283624354803E+00 a 2441 1 25 2 16 ++ -1.2412318165627852E-02 a 2442 1 25 2 17 ++ -3.0090042509304782E+00 a 2443 1 25 2 18 ++ -5.2854050109483008E-01 a 2444 1 25 2 19 ++ -4.0883552444931642E-01 a 2445 1 25 2 20 ++ -6.7332635048994605E-01 a 2446 1 25 2 21 ++ -1.9391822634747917E-02 a 2447 1 25 2 22 ++ 3.7493997817479574E-01 a 2448 1 25 2 23 ++ -3.1982153221239995E-01 a 2449 1 25 2 24 ++ -6.5908145380152439E-02 a 2450 1 25 2 25 ++ 3.6520581763320918E+00 b 2451 2 1 ++ 8.0350355841113590E+00 b 2452 2 2 ++ 1.0328413848960700E+00 b 2453 2 3 ++ 7.2118044450618859E+00 b 2454 2 4 ++ 1.6897857032469032E+00 b 2455 2 5 ++ -5.3128298088875221E+00 b 2456 2 6 ++ 1.1119283095513778E+01 b 2457 2 7 ++ 5.6335078037870667E-01 b 2458 2 8 ++ 3.1863573747908753E+00 b 2459 2 9 ++ -1.5027072914328254E+01 b 2460 2 10 ++ 4.2491825701309507E+00 b 2461 2 11 ++ 1.1953389718194374E+00 b 2462 2 12 ++ -3.7826613521070804E+00 b 2463 2 13 ++ 2.5804189796272916E+00 b 2464 2 14 ++ -1.8825899893966049E+01 b 2465 2 15 ++ 5.0689924546781171E+00 b 2466 2 16 ++ -4.2675620759638759E+00 b 2467 2 17 ++ -2.2492760679197388E+00 b 2468 2 18 ++ 3.5306849260434596E+00 b 2469 2 19 ++ -4.5612849025174862E+00 b 2470 2 20 ++ 2.5261284082068989E+00 b 2471 2 21 ++ 4.9997935137889167E+00 b 2472 2 22 ++ -1.0317047947417777E+01 b 2473 2 23 ++ -8.8894968314347089E+00 b 2474 2 24 ++ -2.4854869056932949E+00 b 2475 2 25 ++ 7.7377789653328519E-02 a 2476 2 1 3 1 ++ 3.8948596770158572E-01 a 2477 2 2 3 1 ++ 1.7977756447195445E-01 a 2478 2 3 3 1 ++ 6.2246542349685442E-02 a 2479 2 4 3 1 ++ -1.1775426437182669E-02 a 2480 2 5 3 1 ++ 7.4084231368981346E-02 a 2481 2 6 3 1 ++ -2.6739218038996107E-02 a 2482 2 7 3 1 ++ -1.4199418404546765E-01 a 2483 2 8 3 1 ++ -1.3644380226489719E-01 a 2484 2 9 3 1 ++ 4.2740071857011105E-02 a 2485 2 10 3 1 ++ -8.4658663941687990E-03 a 2486 2 11 3 1 ++ 1.8776930772068579E-01 a 2487 2 12 3 1 ++ -6.7008756457919524E-02 a 2488 2 13 3 1 ++ 4.7698142607044192E-02 a 2489 2 14 3 1 ++ -1.3372183470389412E-01 a 2490 2 15 3 1 ++ 4.0870498106272558E-02 a 2491 2 16 3 1 ++ 1.7572570907757842E-01 a 2492 2 17 3 1 ++ -1.6327794687227459E-01 a 2493 2 18 3 1 ++ -5.9707729641314558E-02 a 2494 2 19 3 1 ++ 1.0563906282310645E-01 a 2495 2 20 3 1 ++ 6.6231803238242182E-02 a 2496 2 21 3 1 ++ -2.7962585890502650E-01 a 2497 2 22 3 1 ++ 1.6032832788645526E-01 a 2498 2 23 3 1 ++ -1.0623041830538342E-01 a 2499 2 24 3 1 ++ 1.0896429147371821E-01 a 2500 2 25 3 1 ++ -1.3407810853851474E+00 b 2501 3 1 +diff --git a/examples/interface-LAMMPS/Cu2S_PBE_external/nnp-data/weights.029.data b/examples/interface-LAMMPS/Cu2S_PBE_external/nnp-data/weights.029.data +new file mode 100644 +index 0000000..3c122e5 +--- /dev/null ++++ b/examples/interface-LAMMPS/Cu2S_PBE_external/nnp-data/weights.029.data +@@ -0,0 +1,2367 @@ ++################################################################################ ++# Neural network connection values (weights and biases). ++################################################################################ ++# Col Name Description ++################################################################################ ++# 1 connection Neural network connection value. ++# 2 t Connection type (a = weight, b = bias). ++# 3 index Index enumerating weights. ++# 4 l_s Starting point layer (end point layer for biases). ++# 5 n_s Starting point neuron in starting layer (end point neuron for biases). ++# 6 l_e End point layer. ++# 7 n_e End point neuron in end layer. ++################################################################################ ++# 1 2 3 4 5 6 7 ++# connection t index l_s n_s l_e n_e ++############################################################ ++ -6.2446602207005186E-01 a 1 0 1 1 1 ++ 7.9109168478070069E-01 a 2 0 1 1 2 ++ 5.0258947941284748E-01 a 3 0 1 1 3 ++ 5.5154910097820120E-01 a 4 0 1 1 4 ++ 1.4505158314343458E+00 a 5 0 1 1 5 ++ -3.6571470924977034E-01 a 6 0 1 1 6 ++ 4.7092493582249750E-01 a 7 0 1 1 7 ++ 1.7219501990786370E+00 a 8 0 1 1 8 ++ -1.3599868727171069E-01 a 9 0 1 1 9 ++ 5.5171059902123576E-01 a 10 0 1 1 10 ++ -1.3239450297968971E+00 a 11 0 1 1 11 ++ 7.9289101991721189E-01 a 12 0 1 1 12 ++ -2.4436241907430895E-01 a 13 0 1 1 13 ++ 1.2669669007011655E+00 a 14 0 1 1 14 ++ -1.0859472353178850E+00 a 15 0 1 1 15 ++ 5.7149297331656246E-01 a 16 0 1 1 16 ++ 1.1787879403665555E+00 a 17 0 1 1 17 ++ 5.1959050316647970E-01 a 18 0 1 1 18 ++ -5.2070371830737283E-01 a 19 0 1 1 19 ++ -8.6539404799579653E-02 a 20 0 1 1 20 ++ -1.1403926908826987E+00 a 21 0 1 1 21 ++ 7.2846619332612425E-02 a 22 0 1 1 22 ++ -6.0675985144277489E-01 a 23 0 1 1 23 ++ 1.6628179166765720E+00 a 24 0 1 1 24 ++ 1.0538483108672489E+00 a 25 0 1 1 25 ++ -7.0622748176492056E-01 a 26 0 2 1 1 ++ 1.0910592071347260E+00 a 27 0 2 1 2 ++ 2.4631386883986663E+00 a 28 0 2 1 3 ++ 1.1474600047546029E+00 a 29 0 2 1 4 ++ -2.7984407189871603E+00 a 30 0 2 1 5 ++ 1.0533577807665364E-02 a 31 0 2 1 6 ++ -5.0292118189174440E-01 a 32 0 2 1 7 ++ -2.2761190415250261E+00 a 33 0 2 1 8 ++ -1.2187992237701142E+00 a 34 0 2 1 9 ++ 3.3724765156968588E-02 a 35 0 2 1 10 ++ -3.9421452238268578E-01 a 36 0 2 1 11 ++ 8.4824888999103987E-01 a 37 0 2 1 12 ++ -1.2466531728713620E-01 a 38 0 2 1 13 ++ 1.2079681252116843E+00 a 39 0 2 1 14 ++ -9.0112129189102541E-01 a 40 0 2 1 15 ++ 1.6824118679571578E+00 a 41 0 2 1 16 ++ 3.3935207339432649E-01 a 42 0 2 1 17 ++ -6.0996462596068590E-01 a 43 0 2 1 18 ++ 2.0533210855615880E-01 a 44 0 2 1 19 ++ -8.8645148744139757E-01 a 45 0 2 1 20 ++ -8.5393507862220064E-01 a 46 0 2 1 21 ++ -8.5526839185724302E-01 a 47 0 2 1 22 ++ 1.2489032362439190E+00 a 48 0 2 1 23 ++ 1.0938354906306260E+00 a 49 0 2 1 24 ++ -2.6473483803801245E-01 a 50 0 2 1 25 ++ -8.5878129366894407E-01 a 51 0 3 1 1 ++ 1.0564533358250394E+00 a 52 0 3 1 2 ++ 5.6697850343574663E-01 a 53 0 3 1 3 ++ 2.1086070474971215E+00 a 54 0 3 1 4 ++ 3.8166154557138393E-01 a 55 0 3 1 5 ++ -1.4247279770394652E-01 a 56 0 3 1 6 ++ -5.9572071020060458E-01 a 57 0 3 1 7 ++ -1.0694188993944764E-01 a 58 0 3 1 8 ++ 1.5066623963754497E+00 a 59 0 3 1 9 ++ 1.8089065761782133E-01 a 60 0 3 1 10 ++ -2.7214036058537823E+00 a 61 0 3 1 11 ++ 5.9806847727363321E-01 a 62 0 3 1 12 ++ -6.1642316248623163E-01 a 63 0 3 1 13 ++ 1.3696608481313977E+00 a 64 0 3 1 14 ++ -1.7104667782680838E+00 a 65 0 3 1 15 ++ 3.4174228333518369E-01 a 66 0 3 1 16 ++ 2.1950204328903058E+00 a 67 0 3 1 17 ++ 1.4819471011296372E+00 a 68 0 3 1 18 ++ 8.6419598086195182E-01 a 69 0 3 1 19 ++ -1.9807673916649222E+00 a 70 0 3 1 20 ++ -8.1754981466548049E-01 a 71 0 3 1 21 ++ 8.5183964054601424E-01 a 72 0 3 1 22 ++ -1.1265351050299546E+00 a 73 0 3 1 23 ++ 3.1023051337695745E-01 a 74 0 3 1 24 ++ 2.7440424392777945E+00 a 75 0 3 1 25 ++ 2.2960298979188901E-01 a 76 0 4 1 1 ++ 4.7699142503296446E-02 a 77 0 4 1 2 ++ 6.0155337022245625E-01 a 78 0 4 1 3 ++ -1.9439503692815557E-01 a 79 0 4 1 4 ++ -2.8605530154913746E-02 a 80 0 4 1 5 ++ 5.5983316423300188E-03 a 81 0 4 1 6 ++ 9.7519204826929984E-01 a 82 0 4 1 7 ++ 2.9668852740436547E-01 a 83 0 4 1 8 ++ 4.8725450035125151E-01 a 84 0 4 1 9 ++ 2.1326287630079049E-01 a 85 0 4 1 10 ++ -7.3554692603307470E-01 a 86 0 4 1 11 ++ 5.3315910230702435E-01 a 87 0 4 1 12 ++ -5.0172823432095809E-02 a 88 0 4 1 13 ++ 1.0865253078708168E+00 a 89 0 4 1 14 ++ -1.0261853156045440E+00 a 90 0 4 1 15 ++ 2.6512919821052433E-01 a 91 0 4 1 16 ++ 1.0812812614858249E+00 a 92 0 4 1 17 ++ 5.1028631925899315E-01 a 93 0 4 1 18 ++ -2.2599179332603903E-01 a 94 0 4 1 19 ++ 7.5088913825415021E-02 a 95 0 4 1 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5.7967244318170463E-01 a 216 0 9 1 16 ++ -1.2093767067885464E-01 a 217 0 9 1 17 ++ -2.2544971455810286E-01 a 218 0 9 1 18 ++ 2.1029853185087000E-01 a 219 0 9 1 19 ++ -1.9601661095545145E-01 a 220 0 9 1 20 ++ -5.1292763498012379E-02 a 221 0 9 1 21 ++ 1.4590455721615306E-01 a 222 0 9 1 22 ++ 4.6964108851222075E-01 a 223 0 9 1 23 ++ 5.7481385069930169E-02 a 224 0 9 1 24 ++ -2.0098849633862609E-01 a 225 0 9 1 25 ++ 4.8244923506134771E+00 a 226 0 10 1 1 ++ 3.5108916592109578E+00 a 227 0 10 1 2 ++ 7.5139348670019617E+00 a 228 0 10 1 3 ++ -3.5578918915946471E+00 a 229 0 10 1 4 ++ 2.8386058903754559E+00 a 230 0 10 1 5 ++ 4.4207199746823003E+00 a 231 0 10 1 6 ++ -3.3412935119326561E+00 a 232 0 10 1 7 ++ -9.0971866563833217E+00 a 233 0 10 1 8 ++ -4.5268654758530369E+00 a 234 0 10 1 9 ++ -5.5872647360635401E+00 a 235 0 10 1 10 ++ -2.0635169275427789E+00 a 236 0 10 1 11 ++ -1.5340623877597045E+01 a 237 0 10 1 12 ++ -8.3715082878395020E+00 a 238 0 10 1 13 ++ -6.4817382472795639E+00 a 239 0 10 1 14 ++ -5.0809375777610395E+00 a 240 0 10 1 15 ++ -6.4689687360330987E+00 a 241 0 10 1 16 ++ 2.1416014963815999E+00 a 242 0 10 1 17 ++ 6.8940758724466367E+00 a 243 0 10 1 18 ++ -4.3648169145202758E+00 a 244 0 10 1 19 ++ 9.0382653292775696E+00 a 245 0 10 1 20 ++ -9.9166110945066848E+00 a 246 0 10 1 21 ++ -1.2044366652841560E+01 a 247 0 10 1 22 ++ 2.2720545079306909E+01 a 248 0 10 1 23 ++ -3.7379508213234649E+00 a 249 0 10 1 24 ++ -4.5209017693635660E+00 a 250 0 10 1 25 ++ 7.5183832154301431E+00 a 251 0 11 1 1 ++ -2.3203106234194992E+00 a 252 0 11 1 2 ++ 1.4841440810090241E+00 a 253 0 11 1 3 ++ 9.6482513939399706E-01 a 254 0 11 1 4 ++ -8.4297506087479601E-01 a 255 0 11 1 5 ++ -4.6990364184782007E-01 a 256 0 11 1 6 ++ -1.0961424660272627E+00 a 257 0 11 1 7 ++ -2.7374480650608306E+00 a 258 0 11 1 8 ++ 3.1380660893974572E+00 a 259 0 11 1 9 ++ 1.4968023108710922E+00 a 260 0 11 1 10 ++ 4.8431460218952400E-02 a 261 0 11 1 11 ++ -1.1491977088084576E+01 a 262 0 11 1 12 ++ -8.0416563043774918E+00 a 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1.5713540182556820E+00 a 1408 0 57 1 8 ++ -2.7038741228819894E+00 a 1409 0 57 1 9 ++ -2.1959571214031643E+00 a 1410 0 57 1 10 ++ 2.1918426322563280E+00 a 1411 0 57 1 11 ++ -5.6011593509326540E-01 a 1412 0 57 1 12 ++ -4.8573841382459149E+00 a 1413 0 57 1 13 ++ -1.7579677202784876E+00 a 1414 0 57 1 14 ++ 1.9782905872331288E+01 a 1415 0 57 1 15 ++ -3.1307201446067995E-01 a 1416 0 57 1 16 ++ 3.4902985825326754E-01 a 1417 0 57 1 17 ++ 5.0580837900942353E+00 a 1418 0 57 1 18 ++ 5.2198716572245907E+00 a 1419 0 57 1 19 ++ -2.0583709673764826E+01 a 1420 0 57 1 20 ++ -6.0094451910541136E-01 a 1421 0 57 1 21 ++ -6.3565318967196038E+00 a 1422 0 57 1 22 ++ -5.1836565430907671E+00 a 1423 0 57 1 23 ++ 7.6267673704343153E+00 a 1424 0 57 1 24 ++ -2.6161938888604824E-01 a 1425 0 57 1 25 ++ -2.3383905651417840E+00 a 1426 0 58 1 1 ++ 9.7172079878657094E+00 a 1427 0 58 1 2 ++ -6.6289978513189904E+00 a 1428 0 58 1 3 ++ 9.8357151402605106E-02 a 1429 0 58 1 4 ++ -2.7508699354381583E+00 a 1430 0 58 1 5 ++ 4.2086525299526700E+00 a 1431 0 58 1 6 ++ -3.6699764917023026E+00 a 1432 0 58 1 7 ++ 3.3139631586196296E+00 a 1433 0 58 1 8 ++ -9.8134783848464018E+00 a 1434 0 58 1 9 ++ -5.7444383306769966E+00 a 1435 0 58 1 10 ++ 4.5206960028831888E+00 a 1436 0 58 1 11 ++ 1.1269653702205586E+00 a 1437 0 58 1 12 ++ -5.6670796746149845E+00 a 1438 0 58 1 13 ++ 4.2034394879971195E+00 a 1439 0 58 1 14 ++ -3.3569056679020886E+00 a 1440 0 58 1 15 ++ -1.3353681060516136E+00 a 1441 0 58 1 16 ++ 1.2322996365275556E+00 a 1442 0 58 1 17 ++ 1.0870222402784053E+00 a 1443 0 58 1 18 ++ -1.0581021176414427E+00 a 1444 0 58 1 19 ++ 6.6830545560241887E+00 a 1445 0 58 1 20 ++ 7.7959586888016714E+00 a 1446 0 58 1 21 ++ -8.1391597621532286E-01 a 1447 0 58 1 22 ++ 9.7729063266396043E-01 a 1448 0 58 1 23 ++ -1.2159568514712785E-01 a 1449 0 58 1 24 ++ -5.2261985520072320E+00 a 1450 0 58 1 25 ++ 4.8463518656974847E-01 a 1451 0 59 1 1 ++ 1.0464968495523506E+00 a 1452 0 59 1 2 ++ 7.7597412593984727E-01 a 1453 0 59 1 3 ++ 1.7963171865348590E-01 a 1454 0 59 1 4 ++ -8.5056280094484904E-01 a 1455 0 59 1 5 ++ -1.8149264137134995E+00 a 1456 0 59 1 6 ++ 1.3605422860150187E+00 a 1457 0 59 1 7 ++ 2.0006389873570474E-01 a 1458 0 59 1 8 ++ 2.2946551999049758E+00 a 1459 0 59 1 9 ++ 1.9335131192590553E+00 a 1460 0 59 1 10 ++ 7.8955980991079133E-01 a 1461 0 59 1 11 ++ -1.0732489406372181E+00 a 1462 0 59 1 12 ++ 1.8585027136938612E+00 a 1463 0 59 1 13 ++ -1.5573825926144156E+00 a 1464 0 59 1 14 ++ -6.0324691011902569E-02 a 1465 0 59 1 15 ++ 8.8480936704437541E-01 a 1466 0 59 1 16 ++ -1.7635855050552014E+00 a 1467 0 59 1 17 ++ 3.9686119753219002E+00 a 1468 0 59 1 18 ++ -2.0411853009612528E+00 a 1469 0 59 1 19 ++ 2.8680980028275744E+00 a 1470 0 59 1 20 ++ 2.0924686528648656E-01 a 1471 0 59 1 21 ++ -6.0220597982873567E+00 a 1472 0 59 1 22 ++ -3.8150506497737613E+00 a 1473 0 59 1 23 ++ -5.2629002259988275E-02 a 1474 0 59 1 24 ++ 1.7151269572068599E+00 a 1475 0 59 1 25 ++ 3.5507339408472749E-01 a 1476 0 60 1 1 ++ 9.1125468669284060E-01 a 1477 0 60 1 2 ++ -1.1943434190946904E+00 a 1478 0 60 1 3 ++ -2.9031328364873921E+00 a 1479 0 60 1 4 ++ 2.4820185325144220E-01 a 1480 0 60 1 5 ++ 1.2398896522734149E-01 a 1481 0 60 1 6 ++ 5.5354762738164851E+00 a 1482 0 60 1 7 ++ 1.6427331295090943E+00 a 1483 0 60 1 8 ++ -1.1884146259629951E+00 a 1484 0 60 1 9 ++ 2.5901042061214696E-01 a 1485 0 60 1 10 ++ -1.7956037075081577E+00 a 1486 0 60 1 11 ++ 3.3273076977956624E+00 a 1487 0 60 1 12 ++ -6.0490305101554162E-02 a 1488 0 60 1 13 ++ 5.9803509146415812E-01 a 1489 0 60 1 14 ++ -1.9867988004059440E+00 a 1490 0 60 1 15 ++ 6.5634656831075930E-02 a 1491 0 60 1 16 ++ 2.8788887766201698E-01 a 1492 0 60 1 17 ++ 2.1012955183418791E+00 a 1493 0 60 1 18 ++ 3.0057147069070873E+00 a 1494 0 60 1 19 ++ 6.5543696154411490E+00 a 1495 0 60 1 20 ++ 2.2258570807015032E+00 a 1496 0 60 1 21 ++ -2.1463697439705203E+00 a 1497 0 60 1 22 ++ 1.4945420366547939E+00 a 1498 0 60 1 23 ++ 4.1523814749837090E-01 a 1499 0 60 1 24 ++ -1.1086855171299366E+00 a 1500 0 60 1 25 ++ 1.0145378547788166E+00 a 1501 0 61 1 1 ++ 3.7544817347007631E-01 a 1502 0 61 1 2 ++ 9.6057483035892366E-01 a 1503 0 61 1 3 ++ 1.8053449981599119E+00 a 1504 0 61 1 4 ++ -6.0908988438303380E-01 a 1505 0 61 1 5 ++ -1.2036427242025048E-01 a 1506 0 61 1 6 ++ 2.4946834730956220E+00 a 1507 0 61 1 7 ++ 4.2371720872551621E-01 a 1508 0 61 1 8 ++ -1.7003441407101719E-01 a 1509 0 61 1 9 ++ -4.9273216977987200E-01 a 1510 0 61 1 10 ++ 1.2942339474168838E+00 a 1511 0 61 1 11 ++ 3.1676951106868931E+00 a 1512 0 61 1 12 ++ 8.1158345657714448E-01 a 1513 0 61 1 13 ++ 8.3944737491886845E-01 a 1514 0 61 1 14 ++ 1.6929052724752980E+00 a 1515 0 61 1 15 ++ -2.4490996932312359E+00 a 1516 0 61 1 16 ++ -2.7527154200478967E+00 a 1517 0 61 1 17 ++ 1.8655929872178723E+00 a 1518 0 61 1 18 ++ -1.4878245892624489E-01 a 1519 0 61 1 19 ++ -1.1993080537480860E+00 a 1520 0 61 1 20 ++ -3.0071854956923278E+00 a 1521 0 61 1 21 ++ -2.0810725640056818E-01 a 1522 0 61 1 22 ++ -1.2315559431039600E+00 a 1523 0 61 1 23 ++ 8.4140124273662431E-01 a 1524 0 61 1 24 ++ -5.9334450892686408E-01 a 1525 0 61 1 25 ++ -4.5902348423535759E+00 a 1526 0 62 1 1 ++ 1.6154675434088812E+00 a 1527 0 62 1 2 ++ -1.2685352726711612E+00 a 1528 0 62 1 3 ++ 6.8603891171188405E+00 a 1529 0 62 1 4 ++ 2.4406580637151216E+00 a 1530 0 62 1 5 ++ 4.9475520847296600E-01 a 1531 0 62 1 6 ++ -2.1042551223920305E+00 a 1532 0 62 1 7 ++ -1.1720612772044836E-01 a 1533 0 62 1 8 ++ -2.9822608726270898E+00 a 1534 0 62 1 9 ++ 9.1366323627262092E-01 a 1535 0 62 1 10 ++ -5.6228728664409866E+00 a 1536 0 62 1 11 ++ -7.8701387771481202E-01 a 1537 0 62 1 12 ++ -1.0445224322913544E+00 a 1538 0 62 1 13 ++ 2.9176829697164608E-01 a 1539 0 62 1 14 ++ 4.4272520588581035E+00 a 1540 0 62 1 15 ++ -1.1907533058080804E+00 a 1541 0 62 1 16 ++ -2.0265721690829652E+00 a 1542 0 62 1 17 ++ -8.8626910185562764E+00 a 1543 0 62 1 18 ++ -9.0542205507784912E-01 a 1544 0 62 1 19 ++ 6.7233384574195898E-01 a 1545 0 62 1 20 ++ -3.0120357698023250E+00 a 1546 0 62 1 21 ++ -5.8198563706715989E+00 a 1547 0 62 1 22 ++ 2.8388778352138342E+00 a 1548 0 62 1 23 ++ -1.8710810830220399E+00 a 1549 0 62 1 24 ++ -1.0018967292100418E+00 a 1550 0 62 1 25 ++ 3.4593670252492981E+00 a 1551 0 63 1 1 ++ -1.3024089977304634E-01 a 1552 0 63 1 2 ++ 2.5766452120747413E-01 a 1553 0 63 1 3 ++ -4.7021794851916745E+00 a 1554 0 63 1 4 ++ -8.0910549181934199E-01 a 1555 0 63 1 5 ++ 2.0246754635647175E+00 a 1556 0 63 1 6 ++ 3.4978349009557546E+00 a 1557 0 63 1 7 ++ -9.1089185604140510E-01 a 1558 0 63 1 8 ++ -2.1233188062937582E+00 a 1559 0 63 1 9 ++ 8.9655069794611530E-01 a 1560 0 63 1 10 ++ -1.4460730687508807E+00 a 1561 0 63 1 11 ++ 1.2086437459373063E+00 a 1562 0 63 1 12 ++ -1.4160093754113308E+00 a 1563 0 63 1 13 ++ 1.9728018701031491E+00 a 1564 0 63 1 14 ++ 3.7573797310519201E+00 a 1565 0 63 1 15 ++ 6.5388491468647214E-01 a 1566 0 63 1 16 ++ 1.3613946669178978E-01 a 1567 0 63 1 17 ++ 7.8929211403765220E-01 a 1568 0 63 1 18 ++ 2.2489315039890991E+00 a 1569 0 63 1 19 ++ 1.7655192815614887E-01 a 1570 0 63 1 20 ++ 3.8613344777286551E+00 a 1571 0 63 1 21 ++ -2.9051318901677257E+00 a 1572 0 63 1 22 ++ 2.2105115930324910E+00 a 1573 0 63 1 23 ++ 1.0762205811706815E+00 a 1574 0 63 1 24 ++ -2.1907134489177023E+00 a 1575 0 63 1 25 ++ -5.9547443748864626E-01 a 1576 0 64 1 1 ++ 6.4488044914695886E-01 a 1577 0 64 1 2 ++ -4.1236463143681307E-01 a 1578 0 64 1 3 ++ -8.3955839302101565E-01 a 1579 0 64 1 4 ++ 2.2055184117358476E-02 a 1580 0 64 1 5 ++ -6.9891477441219185E-01 a 1581 0 64 1 6 ++ -1.2540557324871573E+00 a 1582 0 64 1 7 ++ -7.7547109514839030E-01 a 1583 0 64 1 8 ++ -2.3564206647243204E+00 a 1584 0 64 1 9 ++ -8.8035554926808202E-01 a 1585 0 64 1 10 ++ -2.3128189330651225E+00 a 1586 0 64 1 11 ++ -1.1932182198586450E+00 a 1587 0 64 1 12 ++ -3.4521505399360737E+00 a 1588 0 64 1 13 ++ -1.0906964631261604E+00 a 1589 0 64 1 14 ++ -5.8488557933671637E-01 a 1590 0 64 1 15 ++ -7.3350409570325259E-01 a 1591 0 64 1 16 ++ 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5.7165654070574601E-01 a 1615 0 65 1 15 ++ 3.9065068357652288E-01 a 1616 0 65 1 16 ++ 4.3718884851043943E-01 a 1617 0 65 1 17 ++ -4.8360766303177236E+00 a 1618 0 65 1 18 ++ 1.3259507391551433E+00 a 1619 0 65 1 19 ++ -1.5777820688366115E-01 a 1620 0 65 1 20 ++ 5.5761070720103758E+00 a 1621 0 65 1 21 ++ 1.0676006815345749E+00 a 1622 0 65 1 22 ++ 3.4958483274052055E-01 a 1623 0 65 1 23 ++ 5.1121496896362661E-01 a 1624 0 65 1 24 ++ 1.0596015235567369E+00 a 1625 0 65 1 25 ++ -5.5493448944944630E-02 a 1626 0 66 1 1 ++ -1.0050341435070982E+00 a 1627 0 66 1 2 ++ 6.1815953602323592E-01 a 1628 0 66 1 3 ++ 1.5621978539922803E+00 a 1629 0 66 1 4 ++ -2.0325360903163020E-01 a 1630 0 66 1 5 ++ -5.3073111498493875E-01 a 1631 0 66 1 6 ++ -1.4382694157494391E+00 a 1632 0 66 1 7 ++ 2.0005665875132136E-01 a 1633 0 66 1 8 ++ -6.2568742569799080E-02 a 1634 0 66 1 9 ++ -1.2087393462265679E+00 a 1635 0 66 1 10 ++ 2.0555441343940855E+00 a 1636 0 66 1 11 ++ -5.9053069846600870E-01 a 1637 0 66 1 12 ++ 6.7239073310991859E-01 a 1638 0 66 1 13 ++ -1.1302547823735289E+00 a 1639 0 66 1 14 ++ 3.9485294487457906E-01 a 1640 0 66 1 15 ++ -4.0001630074496797E-01 a 1641 0 66 1 16 ++ -4.7521974788550070E-01 a 1642 0 66 1 17 ++ -1.4014826710493649E+00 a 1643 0 66 1 18 ++ -7.6896655577720852E-01 a 1644 0 66 1 19 ++ -9.4623203949301249E-01 a 1645 0 66 1 20 ++ -1.7880643630290638E+00 a 1646 0 66 1 21 ++ -8.5250098608666308E-02 a 1647 0 66 1 22 ++ -5.8665168333141518E-02 a 1648 0 66 1 23 ++ -1.3471036160168504E-01 a 1649 0 66 1 24 ++ 1.3245920009735908E+00 a 1650 0 66 1 25 ++ -3.0290102592584683E-01 b 1651 1 1 ++ -1.2245346744520595E+00 b 1652 1 2 ++ 2.0765876945659532E+00 b 1653 1 3 ++ -6.7322991907214824E-01 b 1654 1 4 ++ -2.0093744898227550E+00 b 1655 1 5 ++ -1.2467014071171909E+00 b 1656 1 6 ++ -1.1872397925521956E+00 b 1657 1 7 ++ 7.2798893870870407E-01 b 1658 1 8 ++ -1.4790459835889938E+00 b 1659 1 9 ++ 1.1176956594647298E+00 b 1660 1 10 ++ 2.8579072562714553E-01 b 1661 1 11 ++ -1.9619181532815972E+00 b 1662 1 12 ++ -1.4245582334723312E+00 b 1663 1 13 ++ 1.6130799076328450E+00 b 1664 1 14 ++ 1.0061321179638174E+00 b 1665 1 15 ++ -2.9915739182216283E+00 b 1666 1 16 ++ 4.1087194393057676E+00 b 1667 1 17 ++ -1.6086452137073697E+00 b 1668 1 18 ++ 5.2026864472331724E-01 b 1669 1 19 ++ 3.6854334910282621E-01 b 1670 1 20 ++ -6.2605517833577462E-01 b 1671 1 21 ++ -1.2550584307592259E+00 b 1672 1 22 ++ -9.9543189730780568E-01 b 1673 1 23 ++ -1.3531889378607993E+00 b 1674 1 24 ++ 2.8404910858427908E+00 b 1675 1 25 ++ -9.7531250164734629E-02 a 1676 1 1 2 1 ++ -7.6024826581287197E-01 a 1677 1 1 2 2 ++ 1.7767588561017256E-01 a 1678 1 1 2 3 ++ 1.8195300365621406E-01 a 1679 1 1 2 4 ++ -1.6868140768160170E-01 a 1680 1 1 2 5 ++ -4.9537509724961248E-01 a 1681 1 1 2 6 ++ -3.3651206396149793E+00 a 1682 1 1 2 7 ++ 1.2354712340173001E-02 a 1683 1 1 2 8 ++ -1.7091555848470654E+00 a 1684 1 1 2 9 ++ 7.7957268430944882E-01 a 1685 1 1 2 10 ++ 2.0699214310927661E-01 a 1686 1 1 2 11 ++ -3.7304538184913274E+00 a 1687 1 1 2 12 ++ 1.7047528108090582E+00 a 1688 1 1 2 13 ++ -7.8597368172540760E-01 a 1689 1 1 2 14 ++ 1.4245289808791245E-02 a 1690 1 1 2 15 ++ 1.1848369563544741E+00 a 1691 1 1 2 16 ++ -2.9668218254614293E-01 a 1692 1 1 2 17 ++ -1.1328068678429652E-01 a 1693 1 1 2 18 ++ -1.6505588020760889E-01 a 1694 1 1 2 19 ++ -2.1615542421838166E-01 a 1695 1 1 2 20 ++ 1.7138868425223228E-01 a 1696 1 1 2 21 ++ -6.3806889587865370E-03 a 1697 1 1 2 22 ++ 3.7537449285956159E-01 a 1698 1 1 2 23 ++ -8.6312113224257547E-01 a 1699 1 1 2 24 ++ -5.9899540337237545E-01 a 1700 1 1 2 25 ++ 7.0871699223944240E-01 a 1701 1 2 2 1 ++ -1.0459057606339399E+00 a 1702 1 2 2 2 ++ -2.5012580138471158E-01 a 1703 1 2 2 3 ++ -1.0561485475669574E-01 a 1704 1 2 2 4 ++ -4.1630052758885725E+00 a 1705 1 2 2 5 ++ 5.9453434087052504E-01 a 1706 1 2 2 6 ++ -1.4779295956687963E+00 a 1707 1 2 2 7 ++ -2.9517693608852513E-01 a 1708 1 2 2 8 ++ 1.1042667396484125E+00 a 1709 1 2 2 9 ++ 1.2887094044785175E+00 a 1710 1 2 2 10 ++ -9.6785931349883374E-03 a 1711 1 2 2 11 ++ -6.8393716653938275E-01 a 1712 1 2 2 12 ++ 4.9973261934281249E-01 a 1713 1 2 2 13 ++ -5.8685066605195602E-01 a 1714 1 2 2 14 ++ 7.2402840255461010E-02 a 1715 1 2 2 15 ++ 2.9883526146834387E+00 a 1716 1 2 2 16 ++ -1.3166058785138136E-03 a 1717 1 2 2 17 ++ -2.7963945931367934E-01 a 1718 1 2 2 18 ++ -1.5458270794160024E-02 a 1719 1 2 2 19 ++ 1.1264907901283423E+00 a 1720 1 2 2 20 ++ -8.9005895991105533E-03 a 1721 1 2 2 21 ++ -6.2593603059688818E-01 a 1722 1 2 2 22 ++ -5.3581206397930781E-01 a 1723 1 2 2 23 ++ -5.2168493344701150E-01 a 1724 1 2 2 24 ++ 7.8105485910621497E-02 a 1725 1 2 2 25 ++ 4.5253801332609483E-01 a 1726 1 3 2 1 ++ 7.4875326505193063E-01 a 1727 1 3 2 2 ++ -1.0172665853309412E-01 a 1728 1 3 2 3 ++ -5.6768421039206624E-02 a 1729 1 3 2 4 ++ -7.0850158463269919E-01 a 1730 1 3 2 5 ++ -2.7924228624460318E-01 a 1731 1 3 2 6 ++ -5.4729208179967170E-01 a 1732 1 3 2 7 ++ -7.9811763723246321E-01 a 1733 1 3 2 8 ++ -1.8981313151453141E+00 a 1734 1 3 2 9 ++ -1.5217931645324940E+00 a 1735 1 3 2 10 ++ 6.7136595504380869E-03 a 1736 1 3 2 11 ++ -4.8435586592727393E+00 a 1737 1 3 2 12 ++ -3.0851897713839110E-01 a 1738 1 3 2 13 ++ -8.9871931518111417E-02 a 1739 1 3 2 14 ++ -9.8604204508212778E-02 a 1740 1 3 2 15 ++ -5.3986057095802498E-01 a 1741 1 3 2 16 ++ -1.3879413001331617E-01 a 1742 1 3 2 17 ++ 3.2218021633503208E-01 a 1743 1 3 2 18 ++ -1.5529809804955763E-03 a 1744 1 3 2 19 ++ 1.4749988659616665E-02 a 1745 1 3 2 20 ++ -5.3855664637790367E-02 a 1746 1 3 2 21 ++ -2.8815560611388645E-02 a 1747 1 3 2 22 ++ -7.7200690448482823E-01 a 1748 1 3 2 23 ++ -3.1333864029212649E-01 a 1749 1 3 2 24 ++ 1.9433720586123732E-01 a 1750 1 3 2 25 ++ -3.9233941160545160E-01 a 1751 1 4 2 1 ++ -1.3957804830938763E+00 a 1752 1 4 2 2 ++ -1.8816409864154995E+00 a 1753 1 4 2 3 ++ -2.9793742525274969E-01 a 1754 1 4 2 4 ++ -1.4411536222898180E+00 a 1755 1 4 2 5 ++ -5.6704043725563413E-01 a 1756 1 4 2 6 ++ 4.5116249809682935E-01 a 1757 1 4 2 7 ++ 2.5548671218042962E-01 a 1758 1 4 2 8 ++ 1.2005599003082584E-01 a 1759 1 4 2 9 ++ 4.6612308115341627E-01 a 1760 1 4 2 10 ++ 3.6305267088787047E-01 a 1761 1 4 2 11 ++ -7.6287152570768380E-01 a 1762 1 4 2 12 ++ -5.5337409068261856E-01 a 1763 1 4 2 13 ++ -1.2984878678493659E+00 a 1764 1 4 2 14 ++ 2.7260505112973735E-02 a 1765 1 4 2 15 ++ 9.7958633615602064E-01 a 1766 1 4 2 16 ++ -6.2363311102998475E-02 a 1767 1 4 2 17 ++ -1.5100776394675094E-01 a 1768 1 4 2 18 ++ -2.9080119732773801E+00 a 1769 1 4 2 19 ++ -1.0434083451136208E-01 a 1770 1 4 2 20 ++ 4.1516614350653192E-01 a 1771 1 4 2 21 ++ -4.0226181532060884E-01 a 1772 1 4 2 22 ++ -6.5318531194389384E-01 a 1773 1 4 2 23 ++ -4.7475227520311547E-01 a 1774 1 4 2 24 ++ -8.6746601483844554E-02 a 1775 1 4 2 25 ++ 1.0684707760185906E-01 a 1776 1 5 2 1 ++ -3.8335602532992570E-02 a 1777 1 5 2 2 ++ -4.1856853071552163E+00 a 1778 1 5 2 3 ++ 3.9768089711028548E-01 a 1779 1 5 2 4 ++ -3.2647040496664298E-01 a 1780 1 5 2 5 ++ 8.1223782792545973E-01 a 1781 1 5 2 6 ++ -9.4144803463955307E-01 a 1782 1 5 2 7 ++ 1.5083020957175657E+00 a 1783 1 5 2 8 ++ -6.0850731727781515E-01 a 1784 1 5 2 9 ++ -1.8337702012073392E-01 a 1785 1 5 2 10 ++ 2.4489135199423184E-01 a 1786 1 5 2 11 ++ 3.4840395335222968E-01 a 1787 1 5 2 12 ++ 4.9400113492599061E-02 a 1788 1 5 2 13 ++ 6.1675026902132235E-01 a 1789 1 5 2 14 ++ 1.0452561282797661E-01 a 1790 1 5 2 15 ++ -4.5717383463280725E-01 a 1791 1 5 2 16 ++ -1.5584891775862161E-01 a 1792 1 5 2 17 ++ -1.2655418671465485E-01 a 1793 1 5 2 18 ++ 1.4751618967865013E-01 a 1794 1 5 2 19 ++ -3.1664564507365134E-01 a 1795 1 5 2 20 ++ 6.0466107351607112E-01 a 1796 1 5 2 21 ++ -2.5192786602825629E-01 a 1797 1 5 2 22 ++ 6.6092014768606799E-01 a 1798 1 5 2 23 ++ 6.4028764744760025E-01 a 1799 1 5 2 24 ++ -8.3931085030236163E-01 a 1800 1 5 2 25 ++ 1.1810832709045795E+00 a 1801 1 6 2 1 ++ -1.0018173697632546E+00 a 1802 1 6 2 2 ++ 7.4323790656920430E-01 a 1803 1 6 2 3 ++ 9.1996327144087994E-02 a 1804 1 6 2 4 ++ -9.2882254083244975E-01 a 1805 1 6 2 5 ++ -1.5256370270935574E-01 a 1806 1 6 2 6 ++ 5.8295631627585620E-01 a 1807 1 6 2 7 ++ 1.2635720058720574E+00 a 1808 1 6 2 8 ++ -1.7573792724214410E+00 a 1809 1 6 2 9 ++ 1.6219660326961545E+00 a 1810 1 6 2 10 ++ -7.2657851854348376E-01 a 1811 1 6 2 11 ++ 1.5655789912708491E+00 a 1812 1 6 2 12 ++ -2.2398694560176184E+00 a 1813 1 6 2 13 ++ -2.4980193577142823E-01 a 1814 1 6 2 14 ++ -6.5343965853362246E-02 a 1815 1 6 2 15 ++ -4.2697315808709541E-01 a 1816 1 6 2 16 ++ -2.8082916684515358E-01 a 1817 1 6 2 17 ++ -2.3434092946328696E-02 a 1818 1 6 2 18 ++ -2.1004861368427763E-01 a 1819 1 6 2 19 ++ -6.8703492101998886E-01 a 1820 1 6 2 20 ++ -4.8674089038914375E-02 a 1821 1 6 2 21 ++ -7.8903628420965444E-01 a 1822 1 6 2 22 ++ -1.5486225623146663E+00 a 1823 1 6 2 23 ++ 5.6127425254024055E-01 a 1824 1 6 2 24 ++ -4.2700451708122031E+00 a 1825 1 6 2 25 ++ -1.7304787721222101E-01 a 1826 1 7 2 1 ++ -4.6252921623844029E-01 a 1827 1 7 2 2 ++ -6.0606674901330093E-01 a 1828 1 7 2 3 ++ -1.7072314187598064E-01 a 1829 1 7 2 4 ++ -1.0358081241225330E+00 a 1830 1 7 2 5 ++ 8.7667612024960750E-01 a 1831 1 7 2 6 ++ -2.8757110520713107E+00 a 1832 1 7 2 7 ++ -7.3244739303133877E-01 a 1833 1 7 2 8 ++ 2.7096347162974754E-01 a 1834 1 7 2 9 ++ -1.8931949289455809E+00 a 1835 1 7 2 10 ++ -8.2158241985412273E-01 a 1836 1 7 2 11 ++ -4.4009239684833483E+00 a 1837 1 7 2 12 ++ -8.6793484642769680E-01 a 1838 1 7 2 13 ++ -5.7495381520235600E-01 a 1839 1 7 2 14 ++ 9.1132365502626309E-02 a 1840 1 7 2 15 ++ -2.9191200086864227E-01 a 1841 1 7 2 16 ++ 1.8388165934239906E-02 a 1842 1 7 2 17 ++ 4.1292570008234941E-01 a 1843 1 7 2 18 ++ 2.3318168577988102E-01 a 1844 1 7 2 19 ++ -3.8275059829451030E-01 a 1845 1 7 2 20 ++ -1.6014808470913491E-01 a 1846 1 7 2 21 ++ -1.1090499695944818E-01 a 1847 1 7 2 22 ++ 6.0184894668019029E-01 a 1848 1 7 2 23 ++ -2.2163991826500895E-03 a 1849 1 7 2 24 ++ -2.6296631746957040E+00 a 1850 1 7 2 25 ++ 1.7974551271995845E-01 a 1851 1 8 2 1 ++ -1.6804226020925547E-01 a 1852 1 8 2 2 ++ 2.3456930709434973E-01 a 1853 1 8 2 3 ++ 3.5026142076430766E-01 a 1854 1 8 2 4 ++ 4.2323473509611803E-01 a 1855 1 8 2 5 ++ -5.1371808664818519E-01 a 1856 1 8 2 6 ++ -2.0581697657962650E-01 a 1857 1 8 2 7 ++ -4.7434098052044305E-01 a 1858 1 8 2 8 ++ -3.7390232034036974E-01 a 1859 1 8 2 9 ++ -3.6233111526954159E-02 a 1860 1 8 2 10 ++ -4.6724756848937704E-02 a 1861 1 8 2 11 ++ -1.2262810928904857E+00 a 1862 1 8 2 12 ++ -2.5449156303640119E-01 a 1863 1 8 2 13 ++ -9.3602095509389827E-01 a 1864 1 8 2 14 ++ 7.0298677411797439E-01 a 1865 1 8 2 15 ++ 3.2208521404139329E-01 a 1866 1 8 2 16 ++ 1.3797278727889231E-01 a 1867 1 8 2 17 ++ 9.7442986755626251E-02 a 1868 1 8 2 18 ++ 7.0640213619306419E-02 a 1869 1 8 2 19 ++ -9.1756783798084440E-01 a 1870 1 8 2 20 ++ 3.4505552349201291E-01 a 1871 1 8 2 21 ++ -9.6581916488146874E-02 a 1872 1 8 2 22 ++ 7.3462823587444126E-01 a 1873 1 8 2 23 ++ 3.3853414556921846E-01 a 1874 1 8 2 24 ++ 3.1406568648242733E-01 a 1875 1 8 2 25 ++ -7.8776285170537169E-02 a 1876 1 9 2 1 ++ 8.6681216713763817E-02 a 1877 1 9 2 2 ++ -7.6421965342393983E-02 a 1878 1 9 2 3 ++ 5.8118330380105138E-02 a 1879 1 9 2 4 ++ 1.5661478260152772E+00 a 1880 1 9 2 5 ++ 2.7608963776449580E-01 a 1881 1 9 2 6 ++ 8.5994233776289186E-01 a 1882 1 9 2 7 ++ -2.1144378729737170E+00 a 1883 1 9 2 8 ++ -7.5060130645936618E-01 a 1884 1 9 2 9 ++ 6.7973887140332767E-01 a 1885 1 9 2 10 ++ 2.6335716380857804E-01 a 1886 1 9 2 11 ++ -2.5500444376210445E+00 a 1887 1 9 2 12 ++ 7.7054796534989489E-01 a 1888 1 9 2 13 ++ -1.0668790968491404E+00 a 1889 1 9 2 14 ++ 8.5922482549142393E-02 a 1890 1 9 2 15 ++ -1.9377368007097118E+00 a 1891 1 9 2 16 ++ -1.1516677601555315E-02 a 1892 1 9 2 17 ++ 1.6244338649202151E-02 a 1893 1 9 2 18 ++ 2.8159940956926782E-02 a 1894 1 9 2 19 ++ -7.3760105274932919E-01 a 1895 1 9 2 20 ++ 1.0604614152784235E-01 a 1896 1 9 2 21 ++ 1.3087759494518761E-01 a 1897 1 9 2 22 ++ 2.9873262087000452E-01 a 1898 1 9 2 23 ++ -7.5121649539691160E-01 a 1899 1 9 2 24 ++ -5.3923107796072600E-01 a 1900 1 9 2 25 ++ -9.4224670371027917E-03 a 1901 1 10 2 1 ++ 1.7582720220947401E-01 a 1902 1 10 2 2 ++ -4.3499560356818456E-02 a 1903 1 10 2 3 ++ 2.7310295785198496E-01 a 1904 1 10 2 4 ++ -1.4711568084768856E+00 a 1905 1 10 2 5 ++ -4.4204405689495387E-02 a 1906 1 10 2 6 ++ 6.0834648389602855E-02 a 1907 1 10 2 7 ++ -2.4139577578874571E+00 a 1908 1 10 2 8 ++ -3.2330445150185877E-01 a 1909 1 10 2 9 ++ -6.8558897710748834E-01 a 1910 1 10 2 10 ++ -2.6306695094273136E-01 a 1911 1 10 2 11 ++ -2.9406094777407277E+00 a 1912 1 10 2 12 ++ -1.0262257550335584E-01 a 1913 1 10 2 13 ++ -4.4889806212745592E-01 a 1914 1 10 2 14 ++ 1.2729127190479747E-01 a 1915 1 10 2 15 ++ -5.4339870455363115E-01 a 1916 1 10 2 16 ++ -4.3051833335864892E-01 a 1917 1 10 2 17 ++ 2.2774840440979685E-01 a 1918 1 10 2 18 ++ -4.6577095617807179E-01 a 1919 1 10 2 19 ++ 6.7677527850068725E-02 a 1920 1 10 2 20 ++ -5.4331229454547138E-02 a 1921 1 10 2 21 ++ -7.2517226150440761E-01 a 1922 1 10 2 22 ++ -1.1034679805264240E+00 a 1923 1 10 2 23 ++ -2.0195864669569050E+00 a 1924 1 10 2 24 ++ 3.4421830988038693E-01 a 1925 1 10 2 25 ++ 6.4169421416549660E-02 a 1926 1 11 2 1 ++ -1.5453028953359832E-01 a 1927 1 11 2 2 ++ -3.3937811286737152E-01 a 1928 1 11 2 3 ++ -2.7264685928399618E-02 a 1929 1 11 2 4 ++ -1.3046027284183024E+00 a 1930 1 11 2 5 ++ -2.7987570911040532E-01 a 1931 1 11 2 6 ++ -7.1818879614311160E-01 a 1932 1 11 2 7 ++ -1.1206386399096295E+00 a 1933 1 11 2 8 ++ 5.8589221854259044E-01 a 1934 1 11 2 9 ++ -3.7755430943908636E-01 a 1935 1 11 2 10 ++ -2.4227661602201420E-01 a 1936 1 11 2 11 ++ -6.6802170984862275E-01 a 1937 1 11 2 12 ++ -1.0335031399378087E+00 a 1938 1 11 2 13 ++ 2.7352884921752563E-01 a 1939 1 11 2 14 ++ -7.7644903482906286E-02 a 1940 1 11 2 15 ++ -1.2483161225817251E-01 a 1941 1 11 2 16 ++ -1.0076823380037454E-01 a 1942 1 11 2 17 ++ 1.8474479042673506E-02 a 1943 1 11 2 18 ++ 1.5921923675493641E-01 a 1944 1 11 2 19 ++ -8.6092467903913172E-01 a 1945 1 11 2 20 ++ 3.1597658763496336E-02 a 1946 1 11 2 21 ++ 1.2582027961569384E-01 a 1947 1 11 2 22 ++ 4.1552569278194468E-01 a 1948 1 11 2 23 ++ -1.8547083512843898E-01 a 1949 1 11 2 24 ++ -3.1841028886761663E-01 a 1950 1 11 2 25 ++ 1.8006197092716905E-01 a 1951 1 12 2 1 ++ -5.4024199178819454E-01 a 1952 1 12 2 2 ++ 3.3523776691134710E-01 a 1953 1 12 2 3 ++ 2.7560028312601675E-01 a 1954 1 12 2 4 ++ 8.6177633437044554E-01 a 1955 1 12 2 5 ++ 1.0087407297301751E+00 a 1956 1 12 2 6 ++ -1.2380927066334282E-01 a 1957 1 12 2 7 ++ -1.5229780941544174E-01 a 1958 1 12 2 8 ++ 2.9946743134146903E-01 a 1959 1 12 2 9 ++ 1.9819105447401073E+00 a 1960 1 12 2 10 ++ -8.0628486303151947E-01 a 1961 1 12 2 11 ++ -9.3151349622473523E-01 a 1962 1 12 2 12 ++ 1.5051328872455074E+00 a 1963 1 12 2 13 ++ -8.9627139441554438E-01 a 1964 1 12 2 14 ++ -3.1439437993199801E-02 a 1965 1 12 2 15 ++ 1.3701630178002484E+00 a 1966 1 12 2 16 ++ -2.9138443586057278E-01 a 1967 1 12 2 17 ++ -3.9087530619619010E-01 a 1968 1 12 2 18 ++ -2.2753042561066517E-01 a 1969 1 12 2 19 ++ -8.0931038915796594E-01 a 1970 1 12 2 20 ++ 1.2030804656668543E+00 a 1971 1 12 2 21 ++ -1.3389862350446610E-01 a 1972 1 12 2 22 ++ 4.8419262676478225E-01 a 1973 1 12 2 23 ++ 1.2108153439974718E+00 a 1974 1 12 2 24 ++ -1.9519966513619349E+00 a 1975 1 12 2 25 ++ -1.5047045953264607E-01 a 1976 1 13 2 1 ++ -6.5196314968694580E-01 a 1977 1 13 2 2 ++ -1.9444580576963033E-01 a 1978 1 13 2 3 ++ -3.0635873068371338E-03 a 1979 1 13 2 4 ++ 1.4891889558793558E+00 a 1980 1 13 2 5 ++ -2.7617795790820687E-01 a 1981 1 13 2 6 ++ 1.3155600760922213E+00 a 1982 1 13 2 7 ++ 1.6548881500952060E+00 a 1983 1 13 2 8 ++ 1.2939743974749243E+00 a 1984 1 13 2 9 ++ -8.8087806931438950E-01 a 1985 1 13 2 10 ++ -7.3026619095577089E-02 a 1986 1 13 2 11 ++ -6.7521271933403364E+00 a 1987 1 13 2 12 ++ 3.4361606414546986E-01 a 1988 1 13 2 13 ++ 8.7558578977526269E-01 a 1989 1 13 2 14 ++ -2.2881702674887253E-01 a 1990 1 13 2 15 ++ -6.2816527553206336E-01 a 1991 1 13 2 16 ++ -8.9317308141201190E-01 a 1992 1 13 2 17 ++ 9.7069680211539489E-01 a 1993 1 13 2 18 ++ -5.6927576536010438E-01 a 1994 1 13 2 19 ++ 8.2910381395357602E-01 a 1995 1 13 2 20 ++ -3.8934674186907103E-01 a 1996 1 13 2 21 ++ -1.0181364553104701E+00 a 1997 1 13 2 22 ++ -9.1002882788836370E-01 a 1998 1 13 2 23 ++ 2.1075571090156360E+00 a 1999 1 13 2 24 ++ 2.3017239447035212E-01 a 2000 1 13 2 25 ++ -3.5483123954045620E-01 a 2001 1 14 2 1 ++ -9.6047986054177317E-02 a 2002 1 14 2 2 ++ 3.3071183118138114E-01 a 2003 1 14 2 3 ++ 1.7705379181791761E-01 a 2004 1 14 2 4 ++ -1.2043718203406772E+00 a 2005 1 14 2 5 ++ -5.7806038919408154E-01 a 2006 1 14 2 6 ++ 6.5633162044623850E-01 a 2007 1 14 2 7 ++ -1.3450535190144031E-01 a 2008 1 14 2 8 ++ -1.2862521179205477E-01 a 2009 1 14 2 9 ++ -1.5177254021629161E-01 a 2010 1 14 2 10 ++ -2.9016357432381029E-01 a 2011 1 14 2 11 ++ 1.2793982277409728E+00 a 2012 1 14 2 12 ++ -3.7109006944139383E-01 a 2013 1 14 2 13 ++ -4.5064222698368622E-01 a 2014 1 14 2 14 ++ 3.9087439217392134E-02 a 2015 1 14 2 15 ++ -1.7890737007331405E+00 a 2016 1 14 2 16 ++ -3.5761366598992050E-01 a 2017 1 14 2 17 ++ 3.8280249413524364E-01 a 2018 1 14 2 18 ++ -3.4580266787944813E-01 a 2019 1 14 2 19 ++ -2.3102511719307051E-01 a 2020 1 14 2 20 ++ 6.1712210683785684E-02 a 2021 1 14 2 21 ++ -3.3548067811281668E-01 a 2022 1 14 2 22 ++ -7.9862203729164616E-01 a 2023 1 14 2 23 ++ -5.1952466530501407E-01 a 2024 1 14 2 24 ++ 2.5810393446929092E-01 a 2025 1 14 2 25 ++ -4.3558412131876484E-01 a 2026 1 15 2 1 ++ 1.1902629233075568E-01 a 2027 1 15 2 2 ++ 1.1747512026211912E-01 a 2028 1 15 2 3 ++ 1.5495247101048408E-02 a 2029 1 15 2 4 ++ -1.2065420500806932E+00 a 2030 1 15 2 5 ++ 3.3479165215501783E-01 a 2031 1 15 2 6 ++ 2.8245317600466197E-01 a 2032 1 15 2 7 ++ 6.6749992551384099E-02 a 2033 1 15 2 8 ++ -3.1396609925815760E-01 a 2034 1 15 2 9 ++ 3.0054714990159620E-01 a 2035 1 15 2 10 ++ 6.0483428643207637E-01 a 2036 1 15 2 11 ++ -1.2454958402656351E+00 a 2037 1 15 2 12 ++ 6.3389744137669779E-01 a 2038 1 15 2 13 ++ -5.9521423079842484E-01 a 2039 1 15 2 14 ++ 1.2019169256706089E-01 a 2040 1 15 2 15 ++ -1.1987245524864630E-01 a 2041 1 15 2 16 ++ -5.6896152994198784E-02 a 2042 1 15 2 17 ++ 2.8941200439853954E-01 a 2043 1 15 2 18 ++ 1.6309209946798925E-01 a 2044 1 15 2 19 ++ 8.7949523201494928E-01 a 2045 1 15 2 20 ++ 6.4769343609644300E-02 a 2046 1 15 2 21 ++ 4.8521193987474981E-01 a 2047 1 15 2 22 ++ 4.9988972941182691E-01 a 2048 1 15 2 23 ++ -2.3016622688408100E-01 a 2049 1 15 2 24 ++ -5.4074197586570194E-01 a 2050 1 15 2 25 ++ -4.8573302372386212E-01 a 2051 1 16 2 1 ++ -1.2895431219807293E-01 a 2052 1 16 2 2 ++ -3.6183115010678968E-01 a 2053 1 16 2 3 ++ -1.9197089311858578E-01 a 2054 1 16 2 4 ++ 1.6791441443786570E+00 a 2055 1 16 2 5 ++ 1.4524232953370153E+00 a 2056 1 16 2 6 ++ 8.1332800345877809E-01 a 2057 1 16 2 7 ++ -6.8993826377906453E-01 a 2058 1 16 2 8 ++ -6.4581623589215043E-01 a 2059 1 16 2 9 ++ -1.9086496482644792E+00 a 2060 1 16 2 10 ++ -7.6174424886678238E-01 a 2061 1 16 2 11 ++ -6.6106476479584952E-01 a 2062 1 16 2 12 ++ -6.5143307233530923E-01 a 2063 1 16 2 13 ++ 6.3145424574265796E-01 a 2064 1 16 2 14 ++ -2.3081494763260896E-01 a 2065 1 16 2 15 ++ 1.1456064040705682E-01 a 2066 1 16 2 16 ++ 1.6252315194690317E-01 a 2067 1 16 2 17 ++ -1.2291397585047813E-01 a 2068 1 16 2 18 ++ -6.7674808608296347E-02 a 2069 1 16 2 19 ++ 5.4942310825997287E-01 a 2070 1 16 2 20 ++ -1.0797615834794017E-01 a 2071 1 16 2 21 ++ 2.4950326732348715E-01 a 2072 1 16 2 22 ++ -7.9414639176233692E-01 a 2073 1 16 2 23 ++ 2.0544441738751792E-01 a 2074 1 16 2 24 ++ 1.8992443483722937E-01 a 2075 1 16 2 25 ++ -4.6582766497660771E-01 a 2076 1 17 2 1 ++ 2.9539156697999569E-01 a 2077 1 17 2 2 ++ -2.2097168205408066E-01 a 2078 1 17 2 3 ++ -1.4860622629638501E-01 a 2079 1 17 2 4 ++ -3.2498215361218613E-01 a 2080 1 17 2 5 ++ 3.4427076522021333E-01 a 2081 1 17 2 6 ++ 8.6586127926198697E-01 a 2082 1 17 2 7 ++ -1.1418000025514305E-01 a 2083 1 17 2 8 ++ -6.0056682073398004E-01 a 2084 1 17 2 9 ++ 2.0450736509644665E-01 a 2085 1 17 2 10 ++ -1.8519278941182027E-01 a 2086 1 17 2 11 ++ -1.4644629512368172E+00 a 2087 1 17 2 12 ++ -2.9378404760799470E-01 a 2088 1 17 2 13 ++ 5.5384788915605931E-01 a 2089 1 17 2 14 ++ -1.5004256050064771E-01 a 2090 1 17 2 15 ++ 3.2806846888851510E-01 a 2091 1 17 2 16 ++ 2.7598536643862270E-01 a 2092 1 17 2 17 ++ 4.1850888007058207E-01 a 2093 1 17 2 18 ++ -5.5362304975505497E-02 a 2094 1 17 2 19 ++ 2.6951266238898874E-01 a 2095 1 17 2 20 ++ -2.4264170360616094E-02 a 2096 1 17 2 21 ++ -1.8676465863061775E-01 a 2097 1 17 2 22 ++ -3.8787011654837039E-01 a 2098 1 17 2 23 ++ 3.4485637458118229E-01 a 2099 1 17 2 24 ++ -3.0786400824237545E-02 a 2100 1 17 2 25 ++ -1.4217762050351745E-01 a 2101 1 18 2 1 ++ -7.0998782591968046E-01 a 2102 1 18 2 2 ++ -9.6362930548428383E-01 a 2103 1 18 2 3 ++ 7.5180370041830813E-02 a 2104 1 18 2 4 ++ 9.3452511163166374E-01 a 2105 1 18 2 5 ++ 7.5072353982545093E-01 a 2106 1 18 2 6 ++ -1.4600462437868158E+00 a 2107 1 18 2 7 ++ -1.0484471284226574E-01 a 2108 1 18 2 8 ++ -1.5226425654047304E+00 a 2109 1 18 2 9 ++ -8.8296305768438263E-02 a 2110 1 18 2 10 ++ -3.6274389516383643E-01 a 2111 1 18 2 11 ++ 8.8349447132068071E-01 a 2112 1 18 2 12 ++ 3.6371290147774743E-01 a 2113 1 18 2 13 ++ -4.7916817706816656E-01 a 2114 1 18 2 14 ++ 1.3662341082955812E-01 a 2115 1 18 2 15 ++ 1.3172314297178116E+00 a 2116 1 18 2 16 ++ 3.4403068584860565E-02 a 2117 1 18 2 17 ++ 3.6061432566306936E-02 a 2118 1 18 2 18 ++ 4.5896212647717503E-02 a 2119 1 18 2 19 ++ -1.8589693017644275E+00 a 2120 1 18 2 20 ++ 1.5237137982152765E-01 a 2121 1 18 2 21 ++ -3.8234921593024973E-01 a 2122 1 18 2 22 ++ 3.5542438141750315E-02 a 2123 1 18 2 23 ++ -3.9944133636062124E-01 a 2124 1 18 2 24 ++ -6.5550378551330324E-01 a 2125 1 18 2 25 ++ 1.2816550559385723E-01 a 2126 1 19 2 1 ++ 3.5486759391369166E-02 a 2127 1 19 2 2 ++ 4.6182319454349319E-01 a 2128 1 19 2 3 ++ -5.5122652267036590E-03 a 2129 1 19 2 4 ++ -3.5080949888496260E+00 a 2130 1 19 2 5 ++ 7.1486948663206473E-01 a 2131 1 19 2 6 ++ -2.1201853030552007E+00 a 2132 1 19 2 7 ++ 7.2604028903282403E-01 a 2133 1 19 2 8 ++ 5.1081128242304719E-01 a 2134 1 19 2 9 ++ -4.9137504534121196E-01 a 2135 1 19 2 10 ++ -1.0472694822448174E+00 a 2136 1 19 2 11 ++ -1.3523763718593251E+00 a 2137 1 19 2 12 ++ 2.3568530190159431E-01 a 2138 1 19 2 13 ++ 5.9584736557607831E-01 a 2139 1 19 2 14 ++ -3.0079808992756946E-02 a 2140 1 19 2 15 ++ -1.5268283743999284E-01 a 2141 1 19 2 16 ++ 9.6122412178057212E-02 a 2142 1 19 2 17 ++ -1.0684936989401796E-01 a 2143 1 19 2 18 ++ -5.7716017213991798E-02 a 2144 1 19 2 19 ++ -2.1338482417439314E-01 a 2145 1 19 2 20 ++ -3.2012152562395965E-02 a 2146 1 19 2 21 ++ 6.6195535336631889E-02 a 2147 1 19 2 22 ++ -4.0717271079249823E-01 a 2148 1 19 2 23 ++ 4.3854075768154355E-01 a 2149 1 19 2 24 ++ 5.4824793644114189E-01 a 2150 1 19 2 25 ++ -1.6683810612646832E-01 a 2151 1 20 2 1 ++ 2.3322749612412674E-01 a 2152 1 20 2 2 ++ -4.4183715955442193E-01 a 2153 1 20 2 3 ++ -7.2076827728753526E-02 a 2154 1 20 2 4 ++ -5.9352383243727491E-01 a 2155 1 20 2 5 ++ -3.9339117998165263E-01 a 2156 1 20 2 6 ++ -5.4931274369409873E-02 a 2157 1 20 2 7 ++ -4.5548835587531822E-01 a 2158 1 20 2 8 ++ -6.5732706177413358E-01 a 2159 1 20 2 9 ++ -1.1236237633542311E-01 a 2160 1 20 2 10 ++ 1.1351566319349074E-02 a 2161 1 20 2 11 ++ -1.2386831457708261E+00 a 2162 1 20 2 12 ++ 4.5243628166561789E-01 a 2163 1 20 2 13 ++ -5.8831183211013338E-01 a 2164 1 20 2 14 ++ -8.3869411335455488E-02 a 2165 1 20 2 15 ++ -7.0984549162019170E-02 a 2166 1 20 2 16 ++ 3.3054811913793787E-02 a 2167 1 20 2 17 ++ 1.9644857020909354E-01 a 2168 1 20 2 18 ++ 1.5161782757226400E-01 a 2169 1 20 2 19 ++ -2.3505702805909551E-01 a 2170 1 20 2 20 ++ -1.7918789556131143E-01 a 2171 1 20 2 21 ++ 3.4990356667744421E-01 a 2172 1 20 2 22 ++ 6.4840494486623490E-01 a 2173 1 20 2 23 ++ -1.4478590661265617E-01 a 2174 1 20 2 24 ++ 2.1297816904812697E-01 a 2175 1 20 2 25 ++ 3.4493308448955345E-01 a 2176 1 21 2 1 ++ 3.5266855354427494E-02 a 2177 1 21 2 2 ++ -2.7754410875303576E-01 a 2178 1 21 2 3 ++ 4.6768620046741878E-02 a 2179 1 21 2 4 ++ -1.5769313809619548E-01 a 2180 1 21 2 5 ++ 1.3497835265205210E-01 a 2181 1 21 2 6 ++ -3.7341652004504744E-01 a 2182 1 21 2 7 ++ -3.0627556863254835E-01 a 2183 1 21 2 8 ++ -2.2925939617710103E-01 a 2184 1 21 2 9 ++ -3.8592084381092573E-01 a 2185 1 21 2 10 ++ 4.1234641447800625E-02 a 2186 1 21 2 11 ++ -9.5022250284578980E-01 a 2187 1 21 2 12 ++ -1.1125930303081784E+00 a 2188 1 21 2 13 ++ -5.3122650273704952E-01 a 2189 1 21 2 14 ++ 2.3060682491837362E-02 a 2190 1 21 2 15 ++ -1.5104224681786016E+00 a 2191 1 21 2 16 ++ 1.4753038731650985E-03 a 2192 1 21 2 17 ++ 1.5143866707297242E-02 a 2193 1 21 2 18 ++ 8.6090707736472302E-02 a 2194 1 21 2 19 ++ -6.2430761394861624E-02 a 2195 1 21 2 20 ++ -6.1308060604509992E-03 a 2196 1 21 2 21 ++ -1.4270727537208755E-01 a 2197 1 21 2 22 ++ 4.1134552752308873E-01 a 2198 1 21 2 23 ++ -6.8567787253466550E-01 a 2199 1 21 2 24 ++ -6.7206916205524492E-01 a 2200 1 21 2 25 ++ -1.5391019835641329E+00 a 2201 1 22 2 1 ++ 1.7206752534353434E-01 a 2202 1 22 2 2 ++ 6.7593465480848644E-02 a 2203 1 22 2 3 ++ -8.5997555363846803E-02 a 2204 1 22 2 4 ++ -9.6065684505879689E-01 a 2205 1 22 2 5 ++ 1.1113173657279094E+00 a 2206 1 22 2 6 ++ -3.0842014372062625E+00 a 2207 1 22 2 7 ++ -1.4384158041499902E+00 a 2208 1 22 2 8 ++ 1.1309101459634252E+00 a 2209 1 22 2 9 ++ 1.5105165505154550E-01 a 2210 1 22 2 10 ++ 3.0645396828385907E-01 a 2211 1 22 2 11 ++ 6.4601478772770526E-01 a 2212 1 22 2 12 ++ 4.8724111088572403E-01 a 2213 1 22 2 13 ++ -4.6620160034283531E-01 a 2214 1 22 2 14 ++ -4.8803479432276621E-02 a 2215 1 22 2 15 ++ -9.0430630054920480E-01 a 2216 1 22 2 16 ++ -6.9889480249312042E-01 a 2217 1 22 2 17 ++ -1.4468447857571731E+00 a 2218 1 22 2 18 ++ 2.3039464990726008E-01 a 2219 1 22 2 19 ++ 5.4576177723516872E-01 a 2220 1 22 2 20 ++ -7.8015018576137352E-02 a 2221 1 22 2 21 ++ -1.6133123661713483E-01 a 2222 1 22 2 22 ++ -1.8319296597374665E-01 a 2223 1 22 2 23 ++ 2.7253642896910552E-01 a 2224 1 22 2 24 ++ -1.1584411372851944E+00 a 2225 1 22 2 25 ++ -5.5424557394569851E-01 a 2226 1 23 2 1 ++ 7.0029876501251875E-01 a 2227 1 23 2 2 ++ 8.6637467798596698E-02 a 2228 1 23 2 3 ++ -7.8591217867498966E-02 a 2229 1 23 2 4 ++ -3.8578050693417802E+00 a 2230 1 23 2 5 ++ -1.5514902939375283E-02 a 2231 1 23 2 6 ++ 5.3013810166945474E-01 a 2232 1 23 2 7 ++ -6.0550270203294210E-01 a 2233 1 23 2 8 ++ 4.3671597358238062E-01 a 2234 1 23 2 9 ++ -3.5715147706396755E-01 a 2235 1 23 2 10 ++ 1.0882856270043771E-01 a 2236 1 23 2 11 ++ 1.7281037261210461E+00 a 2237 1 23 2 12 ++ -5.7515626421966193E-01 a 2238 1 23 2 13 ++ -1.3375042180867350E-01 a 2239 1 23 2 14 ++ -6.5503722712337037E-02 a 2240 1 23 2 15 ++ -2.2025191432304744E-02 a 2241 1 23 2 16 ++ -8.2655071054651752E-02 a 2242 1 23 2 17 ++ -2.1027511956094072E-01 a 2243 1 23 2 18 ++ 2.8902376330777999E-02 a 2244 1 23 2 19 ++ 1.3213999048426042E-01 a 2245 1 23 2 20 ++ -1.1460728829522189E-01 a 2246 1 23 2 21 ++ -5.8828720552246631E-02 a 2247 1 23 2 22 ++ -6.0152091553027887E-01 a 2248 1 23 2 23 ++ -7.1147789709956066E-01 a 2249 1 23 2 24 ++ 5.2100860083053230E-02 a 2250 1 23 2 25 ++ -1.4344935215141292E+00 a 2251 1 24 2 1 ++ 9.2746205501548851E-01 a 2252 1 24 2 2 ++ -7.7216665110619850E-02 a 2253 1 24 2 3 ++ -2.8798885399279067E-01 a 2254 1 24 2 4 ++ 3.7454428387915351E+00 a 2255 1 24 2 5 ++ -1.5625207926251825E+00 a 2256 1 24 2 6 ++ 3.6660395247444808E+00 a 2257 1 24 2 7 ++ 2.0253108718040456E+00 a 2258 1 24 2 8 ++ 1.6318897346220811E+00 a 2259 1 24 2 9 ++ 2.4800845209015692E+00 a 2260 1 24 2 10 ++ 1.4907673234653401E-01 a 2261 1 24 2 11 ++ -4.8613830479267428E-01 a 2262 1 24 2 12 ++ -6.2019617622102718E-01 a 2263 1 24 2 13 ++ 2.5952895630277122E+00 a 2264 1 24 2 14 ++ -4.5829312494493707E-01 a 2265 1 24 2 15 ++ -2.3487736500391203E+00 a 2266 1 24 2 16 ++ -3.0197296181118466E-01 a 2267 1 24 2 17 ++ -2.3095098659235344E-01 a 2268 1 24 2 18 ++ -3.3608639629945564E-01 a 2269 1 24 2 19 ++ 6.8582631891122880E-01 a 2270 1 24 2 20 ++ -5.0043316001326121E-01 a 2271 1 24 2 21 ++ 1.0373154633440593E-01 a 2272 1 24 2 22 ++ -1.6204291412423728E+00 a 2273 1 24 2 23 ++ 1.5638127191591980E+00 a 2274 1 24 2 24 ++ -2.3309635202853114E+00 a 2275 1 24 2 25 ++ 2.4489203274966312E-01 a 2276 1 25 2 1 ++ -2.1518661593071592E-01 a 2277 1 25 2 2 ++ -5.5802781061846052E-02 a 2278 1 25 2 3 ++ 4.8845808066633911E-02 a 2279 1 25 2 4 ++ -1.7557830120404228E-01 a 2280 1 25 2 5 ++ 2.7192371503339396E-01 a 2281 1 25 2 6 ++ 5.1576877441197089E-01 a 2282 1 25 2 7 ++ -2.5099882589234657E-01 a 2283 1 25 2 8 ++ 3.9307512202972061E-01 a 2284 1 25 2 9 ++ -1.1210987406922690E+00 a 2285 1 25 2 10 ++ -1.0439036996834390E-01 a 2286 1 25 2 11 ++ -4.6783720798261658E-01 a 2287 1 25 2 12 ++ -3.4722854444840895E-01 a 2288 1 25 2 13 ++ 3.6029120328851533E-01 a 2289 1 25 2 14 ++ -2.8984025140998956E-02 a 2290 1 25 2 15 ++ -2.4076394027143521E-02 a 2291 1 25 2 16 ++ -3.5643134150827477E-01 a 2292 1 25 2 17 ++ -8.0475176631190595E-02 a 2293 1 25 2 18 ++ -4.1056819128214495E-01 a 2294 1 25 2 19 ++ 7.9766759746990878E-02 a 2295 1 25 2 20 ++ -6.3351379628206916E-02 a 2296 1 25 2 21 ++ -6.6416236384591232E-01 a 2297 1 25 2 22 ++ 9.9799168900512741E-02 a 2298 1 25 2 23 ++ 3.6809534821907935E-01 a 2299 1 25 2 24 ++ 4.4938760583598990E-02 a 2300 1 25 2 25 ++ 1.2254169285344445E+00 b 2301 2 1 ++ -1.2971586668099495E+00 b 2302 2 2 ++ 1.5496818967172494E+00 b 2303 2 3 ++ -5.1016745940541508E+00 b 2304 2 4 ++ 1.0570990409883480E+01 b 2305 2 5 ++ -4.5156912340057982E+00 b 2306 2 6 ++ -5.3447216226080076E+00 b 2307 2 7 ++ 4.9121474463955411E-01 b 2308 2 8 ++ 1.8948035234025085E+00 b 2309 2 9 ++ 8.0589028128011697E-01 b 2310 2 10 ++ -1.7792287088770824E+00 b 2311 2 11 ++ 1.4582711867438684E+01 b 2312 2 12 ++ -1.7367556115635654E+00 b 2313 2 13 ++ -1.9740162795480241E+00 b 2314 2 14 ++ -2.4240966432157127E+00 b 2315 2 15 ++ -2.8599154334878940E+00 b 2316 2 16 ++ 4.0042881027206061E+00 b 2317 2 17 ++ -4.2248506318729575E+00 b 2318 2 18 ++ 4.0200826303003624E-02 b 2319 2 19 ++ -1.2474151269634015E+00 b 2320 2 20 ++ -9.2525707564953397E+00 b 2321 2 21 ++ 3.6900482337635778E+00 b 2322 2 22 ++ 1.2241959433351147E+01 b 2323 2 23 ++ -3.6270070547836308E+00 b 2324 2 24 ++ -9.9424710717210443E-02 b 2325 2 25 ++ -1.7929412362301902E-01 a 2326 2 1 3 1 ++ -7.9318720367251710E-02 a 2327 2 2 3 1 ++ -1.2245497150588677E-01 a 2328 2 3 3 1 ++ 2.6686957929803099E+00 a 2329 2 4 3 1 ++ 2.2208281256188907E-02 a 2330 2 5 3 1 ++ -1.3827880546853433E-01 a 2331 2 6 3 1 ++ 5.8883707570105491E-02 a 2332 2 7 3 1 ++ -1.8503473008958521E-01 a 2333 2 8 3 1 ++ 7.9941146090854662E-02 a 2334 2 9 3 1 ++ 6.0980780074337042E-02 a 2335 2 10 3 1 ++ 4.2898647862968903E-01 a 2336 2 11 3 1 ++ -1.6418700509588654E-02 a 2337 2 12 3 1 ++ 9.2626066276151567E-02 a 2338 2 13 3 1 ++ 1.6213121749951970E-01 a 2339 2 14 3 1 ++ 5.0025887501899446E-01 a 2340 2 15 3 1 ++ -9.3228633980085102E-02 a 2341 2 16 3 1 ++ -4.2506309509736678E-01 a 2342 2 17 3 1 ++ -2.8020236882301058E-01 a 2343 2 18 3 1 ++ 1.3369952476903810E+00 a 2344 2 19 3 1 ++ 7.6998543117290666E-02 a 2345 2 20 3 1 ++ 5.8165502415695283E+00 a 2346 2 21 3 1 ++ 4.9617644425128343E-01 a 2347 2 22 3 1 ++ 3.8051021746990116E-01 a 2348 2 23 3 1 ++ 1.1951241138280733E-01 a 2349 2 24 3 1 ++ 1.3087209279691459E-01 a 2350 2 25 3 1 ++ -2.6815621704168309E+00 b 2351 3 1 +diff --git a/examples/interface-LAMMPS/H2O_RPBE-D3_128mol/iceIh_128.data b/examples/interface-LAMMPS/H2O_RPBE-D3_128mol/iceIh_128.data +new file mode 100644 +index 0000000..4fe5feb +--- /dev/null ++++ b/examples/interface-LAMMPS/H2O_RPBE-D3_128mol/iceIh_128.data +@@ -0,0 +1,397 @@ ++Generated by ./convert_pgxyzinfo_lammpsdata.sh from iceIh_Cmc21.xyz, comment: ++ ++384 atoms ++ ++2 atom types ++ ++ 0.0000000000000000E+00 1.7969000000000001E+01 xlo xhi ++ 0.0000000000000000E+00 1.5561600000000000E+01 ylo yhi ++ 0.0000000000000000E+00 1.4671620000000001E+01 zlo zhi ++ 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 xy xz yz ++ ++Atoms ++ ++1 2 7.7574078122432866E-01 2.1919704683420500E+00 3.9845996089839000E+00 ++2 1 0.0000000000000000E+00 1.7442755219935400E+00 3.6679050000000002E+00 ++3 1 7.7574078122432866E-01 2.1919704683420500E+00 4.9345996089839002E+00 ++4 2 7.7574078122432866E-01 4.7860884683420490E+00 3.1669460898389978E-01 ++5 1 1.5514815624486591E+00 5.2337834146905600E+00 0.0000000000000000E+00 ++6 1 0.0000000000000000E+00 5.2337834146905600E+00 0.0000000000000000E+00 ++7 2 3.0218657812243297E+00 6.0823704683420496E+00 3.9845996089839000E+00 ++8 1 2.2461249999999993E+00 5.6346755219935396E+00 3.6679050000000002E+00 ++9 1 3.0218657812243297E+00 6.9780589366841044E+00 3.6679891737814803E+00 ++10 2 3.0218657812243297E+00 8.9568846834204940E-01 3.1669460898389978E-01 ++11 1 3.7976065624486592E+00 1.3433834146905594E+00 0.0000000000000000E+00 ++12 1 3.0218657812243297E+00 8.9568846834204940E-01 1.2666946089839000E+00 ++13 2 3.0218657812243297E+00 6.0823704683420496E+00 6.7355286089839002E+00 ++14 1 2.2461249999999993E+00 5.6346755219935396E+00 7.0522232179678008E+00 ++15 1 3.0218657812243297E+00 6.0823704683420496E+00 5.7855286089839000E+00 ++16 2 3.0218657812243297E+00 8.9568846834204940E-01 3.0676236089839000E+00 ++17 1 2.2461249999999993E+00 1.3433834146905594E+00 3.3843182179678002E+00 ++18 1 3.0218657812243297E+00 0.0000000000000000E+00 3.3842340441863201E+00 ++19 2 5.2679907812243290E+00 4.7860884683420490E+00 3.0676236089839000E+00 ++20 1 4.4922499999999994E+00 5.2337834146905600E+00 3.3843182179678002E+00 ++21 1 6.0437315624486594E+00 5.2337834146905600E+00 3.3843182179678002E+00 ++22 2 7.7574078122432866E-01 2.1919704683420500E+00 6.7355286089839002E+00 ++23 1 0.0000000000000000E+00 1.7442755219935400E+00 7.0522232179678008E+00 ++24 1 7.7574078122432866E-01 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5.6346755219935396E+00 7.0522232179678008E+00 ++207 1 1.2782106562448659E+01 5.6346755219935396E+00 7.0522232179678008E+00 ++208 2 1.2006365781224329E+01 8.9568846834204940E-01 3.0676236089839000E+00 ++209 1 1.2782106562448659E+01 1.3433834146905594E+00 3.3843182179678002E+00 ++210 1 1.2006365781224329E+01 0.0000000000000000E+00 3.3842340441863201E+00 ++211 2 1.4252490781224330E+01 4.7860884683420490E+00 3.0676236089839000E+00 ++212 1 1.3476749999999999E+01 5.2337834146905600E+00 3.3843182179678002E+00 ++213 1 1.4252490781224330E+01 4.7860884683420490E+00 2.1176236089838998E+00 ++214 2 9.7602407812243293E+00 2.1919704683420500E+00 6.7355286089839002E+00 ++215 1 1.0535981562448663E+01 1.7442755219935400E+00 7.0522232179678008E+00 ++216 1 9.7602407812243293E+00 2.1919704683420500E+00 5.7855286089839000E+00 ++217 2 9.7602407812243293E+00 2.1919704683420500E+00 1.1320409608983901E+01 ++218 1 8.9844999999999953E+00 1.7442755219935400E+00 1.1003715000000000E+01 ++219 1 9.7602407812243293E+00 3.0876589366841092E+00 1.1003799173781481E+01 ++220 2 9.7602407812243293E+00 4.7860884683420490E+00 7.6525046089839002E+00 ++221 1 9.7602407812243293E+00 4.7860884683420490E+00 8.6025046089838995E+00 ++222 1 9.7602407812243293E+00 3.8903999999999894E+00 7.3358941737814831E+00 ++223 2 1.2006365781224329E+01 6.0823704683420496E+00 1.1320409608983901E+01 ++224 1 1.2782106562448659E+01 5.6346755219935396E+00 1.1003715000000000E+01 ++225 1 1.2006365781224329E+01 6.9780589366841044E+00 1.1003799173781481E+01 ++226 2 1.2006365781224329E+01 8.9568846834204940E-01 7.6525046089839002E+00 ++227 1 1.2006365781224329E+01 8.9568846834204940E-01 8.6025046089838995E+00 ++228 1 1.2006365781224329E+01 0.0000000000000000E+00 7.3358941737814831E+00 ++229 2 1.2006365781224329E+01 6.0823704683420496E+00 1.4071338608983901E+01 ++230 1 1.2006365781224329E+01 6.0823704683420496E+00 1.3121338608983901E+01 ++231 1 1.2006365781224329E+01 6.9780589366841035E+00 1.4387949044186321E+01 ++232 2 1.2006365781224329E+01 8.9568846834204940E-01 1.0403433608983899E+01 ++233 1 1.1230625000000000E+01 1.3433834146905594E+00 1.0720128217967801E+01 ++234 1 1.2782106562448659E+01 1.3433834146905594E+00 1.0720128217967801E+01 ++235 2 1.4252490781224330E+01 4.7860884683420490E+00 1.0403433608983899E+01 ++236 1 1.5028231562448660E+01 5.2337834146905600E+00 1.0720128217967801E+01 ++237 1 1.4252490781224330E+01 4.7860884683420490E+00 9.4534336089839002E+00 ++238 2 9.7602407812243293E+00 2.1919704683420500E+00 1.4071338608983901E+01 ++239 1 1.0535981562448663E+01 1.7442755219935400E+00 1.4388033217967800E+01 ++240 1 9.7602407812243293E+00 2.1919704683420500E+00 1.3121338608983901E+01 ++241 2 9.7602407812243293E+00 9.9727704683420502E+00 3.9845996089839000E+00 ++242 1 8.9844999999999953E+00 9.5250755219935392E+00 3.6679050000000002E+00 ++243 1 9.7602407812243293E+00 1.0868458936684110E+01 3.6679891737814803E+00 ++244 2 9.7602407812243293E+00 1.2566888468342050E+01 3.1669460898389978E-01 ++245 1 8.9844999999999953E+00 1.3014583414690559E+01 0.0000000000000000E+00 ++246 1 1.0535981562448663E+01 1.3014583414690559E+01 0.0000000000000000E+00 ++247 2 1.2006365781224329E+01 1.3863170468342050E+01 3.9845996089839000E+00 ++248 1 1.1230625000000000E+01 1.3415475521993539E+01 3.6679050000000002E+00 ++249 1 1.2782106562448659E+01 1.3415475521993539E+01 3.6679050000000002E+00 ++250 2 1.2006365781224329E+01 8.6764884683420505E+00 3.1669460898389978E-01 ++251 1 1.1230625000000000E+01 9.1241834146905596E+00 0.0000000000000000E+00 ++252 1 1.2006365781224329E+01 8.6764884683420505E+00 1.2666946089839000E+00 ++253 2 1.2006365781224329E+01 1.3863170468342050E+01 6.7355286089839002E+00 ++254 1 1.2782106562448659E+01 1.3415475521993539E+01 7.0522232179678008E+00 ++255 1 1.2006365781224329E+01 1.3863170468342050E+01 5.7855286089839000E+00 ++256 2 1.2006365781224329E+01 8.6764884683420505E+00 3.0676236089839000E+00 ++257 1 1.1230625000000000E+01 9.1241834146905596E+00 3.3843182179678002E+00 ++258 1 1.2006365781224329E+01 7.7807999999999948E+00 3.3842340441863201E+00 ++259 2 1.4252490781224330E+01 1.2566888468342050E+01 3.0676236089839000E+00 ++260 1 1.5028231562448660E+01 1.3014583414690559E+01 3.3843182179678002E+00 ++261 1 1.4252490781224330E+01 1.1671199999999990E+01 3.3842340441863201E+00 ++262 2 9.7602407812243293E+00 9.9727704683420502E+00 6.7355286089839002E+00 ++263 1 8.9844999999999953E+00 9.5250755219935392E+00 7.0522232179678008E+00 ++264 1 9.7602407812243293E+00 9.9727704683420502E+00 5.7855286089839000E+00 ++265 2 9.7602407812243293E+00 9.9727704683420502E+00 1.1320409608983901E+01 ++266 1 1.0535981562448663E+01 9.5250755219935392E+00 1.1003715000000000E+01 ++267 1 9.7602407812243293E+00 1.0868458936684110E+01 1.1003799173781481E+01 ++268 2 9.7602407812243293E+00 1.2566888468342050E+01 7.6525046089839002E+00 ++269 1 1.0535981562448663E+01 1.3014583414690559E+01 7.3358099999999995E+00 ++270 1 9.7602407812243293E+00 1.1671199999999990E+01 7.3358941737814831E+00 ++271 2 1.2006365781224329E+01 1.3863170468342050E+01 1.1320409608983901E+01 ++272 1 1.1230625000000000E+01 1.3415475521993539E+01 1.1003715000000000E+01 ++273 1 1.2006365781224329E+01 1.4758858936684099E+01 1.1003799173781481E+01 ++274 2 1.2006365781224329E+01 8.6764884683420505E+00 7.6525046089839002E+00 ++275 1 1.1230625000000000E+01 9.1241834146905596E+00 7.3358099999999995E+00 ++276 1 1.2006365781224329E+01 7.7807999999999948E+00 7.3358941737814831E+00 ++277 2 1.2006365781224329E+01 1.3863170468342050E+01 1.4071338608983901E+01 ++278 1 1.2782106562448659E+01 1.3415475521993539E+01 1.4388033217967800E+01 ++279 1 1.2006365781224329E+01 1.3863170468342050E+01 1.3121338608983901E+01 ++280 2 1.2006365781224329E+01 8.6764884683420505E+00 1.0403433608983899E+01 ++281 1 1.2782106562448659E+01 9.1241834146905596E+00 1.0720128217967801E+01 ++282 1 1.2006365781224329E+01 8.6764884683420505E+00 9.4534336089839002E+00 ++283 2 1.4252490781224330E+01 1.2566888468342050E+01 1.0403433608983899E+01 ++284 1 1.5028231562448660E+01 1.3014583414690559E+01 1.0720128217967801E+01 ++285 1 1.3476749999999999E+01 1.3014583414690559E+01 1.0720128217967801E+01 ++286 2 9.7602407812243293E+00 9.9727704683420502E+00 1.4071338608983901E+01 ++287 1 9.7602407812243293E+00 9.9727704683420502E+00 1.3121338608983901E+01 ++288 1 9.7602407812243293E+00 1.0868458936684100E+01 1.4387949044186321E+01 ++289 2 1.4252490781224330E+01 2.1919704683420500E+00 3.9845996089839000E+00 ++290 1 1.4252490781224330E+01 2.1919704683420500E+00 4.9345996089839002E+00 ++291 1 1.4252490781224330E+01 3.0876589366841092E+00 3.6679891737814803E+00 ++292 2 1.4252490781224330E+01 4.7860884683420490E+00 3.1669460898389978E-01 ++293 1 1.3476749999999999E+01 5.2337834146905600E+00 0.0000000000000000E+00 ++294 1 1.4252490781224330E+01 3.8903999999999996E+00 8.4173781480068044E-05 ++295 2 1.6498615781224331E+01 6.0823704683420496E+00 3.9845996089839000E+00 ++296 1 1.5722874999999998E+01 5.6346755219935396E+00 3.6679050000000002E+00 ++297 1 1.7274356562448659E+01 5.6346755219935396E+00 3.6679050000000002E+00 ++298 2 1.6498615781224331E+01 8.9568846834204940E-01 3.1669460898389978E-01 ++299 1 1.7274356562448659E+01 1.3433834146905594E+00 0.0000000000000000E+00 ++300 1 1.6498615781224331E+01 0.0000000000000000E+00 8.4173781480068044E-05 ++301 2 1.6498615781224331E+01 6.0823704683420496E+00 6.7355286089839002E+00 ++302 1 1.6498615781224331E+01 6.0823704683420496E+00 5.7855286089839000E+00 ++303 1 1.6498615781224331E+01 6.9780589366841044E+00 7.0521390441863172E+00 ++304 2 1.6498615781224331E+01 8.9568846834204940E-01 3.0676236089839000E+00 ++305 1 1.5722874999999998E+01 1.3433834146905594E+00 3.3843182179678002E+00 ++306 1 1.6498615781224331E+01 8.9568846834204940E-01 2.1176236089838998E+00 ++307 2 1.8744740781224330E+01 4.7860884683420490E+00 3.0676236089839000E+00 ++308 1 1.8744740781224330E+01 4.7860884683420490E+00 2.1176236089838998E+00 ++309 1 1.8744740781224330E+01 3.8903999999999894E+00 3.3842340441863201E+00 ++310 2 1.4252490781224330E+01 2.1919704683420500E+00 6.7355286089839002E+00 ++311 1 1.5028231562448660E+01 1.7442755219935400E+00 7.0522232179678008E+00 ++312 1 1.3476749999999999E+01 1.7442755219935400E+00 7.0522232179678008E+00 ++313 2 1.4252490781224330E+01 2.1919704683420500E+00 1.1320409608983901E+01 ++314 1 1.4252490781224330E+01 2.1919704683420500E+00 1.2270409608983901E+01 ++315 1 1.4252490781224330E+01 3.0876589366841092E+00 1.1003799173781481E+01 ++316 2 1.4252490781224330E+01 4.7860884683420490E+00 7.6525046089839002E+00 ++317 1 1.5028231562448660E+01 5.2337834146905600E+00 7.3358099999999995E+00 ++318 1 1.4252490781224330E+01 3.8903999999999894E+00 7.3358941737814831E+00 ++319 2 1.6498615781224331E+01 6.0823704683420496E+00 1.1320409608983901E+01 ++320 1 1.6498615781224331E+01 6.0823704683420496E+00 1.2270409608983901E+01 ++321 1 1.6498615781224331E+01 6.9780589366841044E+00 1.1003799173781481E+01 ++322 2 1.6498615781224331E+01 8.9568846834204940E-01 7.6525046089839002E+00 ++323 1 1.6498615781224331E+01 8.9568846834204940E-01 8.6025046089838995E+00 ++324 1 1.6498615781224331E+01 0.0000000000000000E+00 7.3358941737814831E+00 ++325 2 1.6498615781224331E+01 6.0823704683420496E+00 1.4071338608983901E+01 ++326 1 1.5722874999999998E+01 5.6346755219935396E+00 1.4388033217967800E+01 ++327 1 1.6498615781224331E+01 6.9780589366841035E+00 1.4387949044186321E+01 ++328 2 1.6498615781224331E+01 8.9568846834204940E-01 1.0403433608983899E+01 ++329 1 1.5722874999999998E+01 1.3433834146905594E+00 1.0720128217967801E+01 ++330 1 1.7274356562448659E+01 1.3433834146905594E+00 1.0720128217967801E+01 ++331 2 1.8744740781224330E+01 4.7860884683420490E+00 1.0403433608983899E+01 ++332 1 1.7969000000000001E+01 5.2337834146905600E+00 1.0720128217967801E+01 ++333 1 1.8744740781224330E+01 3.8903999999999894E+00 1.0720044044186320E+01 ++334 2 1.4252490781224330E+01 2.1919704683420500E+00 1.4071338608983901E+01 ++335 1 1.5028231562448660E+01 1.7442755219935400E+00 1.4388033217967800E+01 ++336 1 1.3476749999999999E+01 1.7442755219935400E+00 1.4388033217967800E+01 ++337 2 1.4252490781224330E+01 9.9727704683420502E+00 3.9845996089839000E+00 ++338 1 1.3476749999999999E+01 9.5250755219935392E+00 3.6679050000000002E+00 ++339 1 1.4252490781224330E+01 9.9727704683420502E+00 4.9345996089839002E+00 ++340 2 1.4252490781224330E+01 1.2566888468342050E+01 3.1669460898389978E-01 ++341 1 1.4252490781224330E+01 1.2566888468342050E+01 1.2666946089839000E+00 ++342 1 1.4252490781224330E+01 1.1671199999999999E+01 8.4173781480068044E-05 ++343 2 1.6498615781224331E+01 1.3863170468342050E+01 3.9845996089839000E+00 ++344 1 1.7274356562448659E+01 1.3415475521993539E+01 3.6679050000000002E+00 ++345 1 1.6498615781224331E+01 1.4758858936684099E+01 3.6679891737814803E+00 ++346 2 1.6498615781224331E+01 8.6764884683420505E+00 3.1669460898389978E-01 ++347 1 1.7274356562448659E+01 9.1241834146905596E+00 0.0000000000000000E+00 ++348 1 1.6498615781224331E+01 8.6764884683420505E+00 1.2666946089839000E+00 ++349 2 1.6498615781224331E+01 1.3863170468342050E+01 6.7355286089839002E+00 ++350 1 1.7274356562448659E+01 1.3415475521993539E+01 7.0522232179678008E+00 ++351 1 1.6498615781224331E+01 1.3863170468342050E+01 5.7855286089839000E+00 ++352 2 1.6498615781224331E+01 8.6764884683420505E+00 3.0676236089839000E+00 ++353 1 1.5722874999999998E+01 9.1241834146905596E+00 3.3843182179678002E+00 ++354 1 1.6498615781224331E+01 7.7807999999999948E+00 3.3842340441863201E+00 ++355 2 1.8744740781224330E+01 1.2566888468342050E+01 3.0676236089839000E+00 ++356 1 1.8744740781224330E+01 1.2566888468342050E+01 2.1176236089838998E+00 ++357 1 1.8744740781224330E+01 1.1671199999999990E+01 3.3842340441863201E+00 ++358 2 1.4252490781224330E+01 9.9727704683420502E+00 6.7355286089839002E+00 ++359 1 1.3476749999999999E+01 9.5250755219935392E+00 7.0522232179678008E+00 ++360 1 1.4252490781224330E+01 1.0868458936684110E+01 7.0521390441863172E+00 ++361 2 1.4252490781224330E+01 9.9727704683420502E+00 1.1320409608983901E+01 ++362 1 1.4252490781224330E+01 9.9727704683420502E+00 1.2270409608983901E+01 ++363 1 1.4252490781224330E+01 1.0868458936684110E+01 1.1003799173781481E+01 ++364 2 1.4252490781224330E+01 1.2566888468342050E+01 7.6525046089839002E+00 ++365 1 1.5028231562448660E+01 1.3014583414690559E+01 7.3358099999999995E+00 ++366 1 1.4252490781224330E+01 1.2566888468342050E+01 8.6025046089838995E+00 ++367 2 1.6498615781224331E+01 1.3863170468342050E+01 1.1320409608983901E+01 ++368 1 1.6498615781224331E+01 1.3863170468342050E+01 1.2270409608983901E+01 ++369 1 1.6498615781224331E+01 1.4758858936684099E+01 1.1003799173781481E+01 ++370 2 1.6498615781224331E+01 8.6764884683420505E+00 7.6525046089839002E+00 ++371 1 1.5722874999999998E+01 9.1241834146905596E+00 7.3358099999999995E+00 ++372 1 1.6498615781224331E+01 8.6764884683420505E+00 8.6025046089838995E+00 ++373 2 1.6498615781224331E+01 1.3863170468342050E+01 1.4071338608983901E+01 ++374 1 1.5722874999999998E+01 1.3415475521993539E+01 1.4388033217967800E+01 ++375 1 1.7274356562448659E+01 1.3415475521993539E+01 1.4388033217967800E+01 ++376 2 1.6498615781224331E+01 8.6764884683420505E+00 1.0403433608983899E+01 ++377 1 1.5722874999999998E+01 9.1241834146905596E+00 1.0720128217967801E+01 ++378 1 1.7274356562448659E+01 9.1241834146905596E+00 1.0720128217967801E+01 ++379 2 1.8744740781224330E+01 1.2566888468342050E+01 1.0403433608983899E+01 ++380 1 1.7969000000000001E+01 1.3014583414690559E+01 1.0720128217967801E+01 ++381 1 1.8744740781224330E+01 1.2566888468342050E+01 9.4534336089839002E+00 ++382 2 1.4252490781224330E+01 9.9727704683420502E+00 1.4071338608983901E+01 ++383 1 1.5028231562448660E+01 9.5250755219935392E+00 1.4388033217967800E+01 ++384 1 1.3476749999999999E+01 9.5250755219935392E+00 1.4388033217967800E+01 +diff --git a/examples/interface-LAMMPS/H2O_RPBE-D3_128mol/md.lmp b/examples/interface-LAMMPS/H2O_RPBE-D3_128mol/md.lmp +new file mode 100644 +index 0000000..44adec5 +--- /dev/null ++++ b/examples/interface-LAMMPS/H2O_RPBE-D3_128mol/md.lmp +@@ -0,0 +1,48 @@ ++############################################################################### ++# MD simulation for NN water ++############################################################################### ++ ++############################################################################### ++# VARIABLES ++############################################################################### ++clear ++# Configuration files ++variable cfgFile string "iceIh_128.data" ++# Timesteps ++variable numSteps equal 5 ++variable dt equal 0.0005 ++# NN ++variable nnpCutoff equal 6.36 ++variable nnpDir string "nnp-data" ++# Masses ++variable mass_H equal 1.00794 ++variable mass_O equal 15.9994 ++ ++############################################################################### ++# GENERAL SETUP ++############################################################################### ++units metal ++boundary p p p ++atom_style atomic ++read_data ${cfgFile} ++mass 1 ${mass_H} ++mass 2 ${mass_O} ++timestep ${dt} ++thermo 1 ++ ++############################################################################### ++# NN ++############################################################################### ++pair_style nnp dir ${nnpDir} showew no showewsum 10 resetew no maxew 100 cflength 1.8897261328 cfenergy 0.0367493254 emap "1:H,2:O" ++pair_coeff * * ${nnpCutoff} ++ ++############################################################################### ++# INTEGRATOR ++############################################################################### ++fix INT all nve ++dump 1 all atom 1 traj.dump ++ ++############################################################################### ++# SIMULATION ++############################################################################### ++run ${numSteps} +diff --git a/examples/interface-LAMMPS/H2O_RPBE-D3_128mol/nnp-data/input.nn b/examples/interface-LAMMPS/H2O_RPBE-D3_128mol/nnp-data/input.nn +new file mode 100755 +index 0000000..5f1ce2e +--- /dev/null ++++ b/examples/interface-LAMMPS/H2O_RPBE-D3_128mol/nnp-data/input.nn +@@ -0,0 +1,293 @@ ++## ############################################################# ++### This is the input file for RuNNer (version 0_44 and upwards) ++### ############################################################# ++### General remarks: ++### - commands can be switched off by using the # character at the BEGINNING of the line ++### - the input file can be structured by blank lines and comment lines ++### - the order of the keywords is arbitrary ++### - if keywords are missing, default values will be used and written to runner.out ++### - if mandatory keywords or keyword options are missing, RuNNer will stop with an error message ++ ++ ++######################################################################################################################## ++### general keywords ++######################################################################################################################## ++nn_type_short 1 # 1=Behler-Parrinello, 2=Pair NN ++runner_mode 3 # 1=calculate symmetry functions, 2=fitting mode, 3=predicition mode (mode) ++#debug_mode # debugging mode (ldebug) ++parallel_mode 1 # parallelization mode (not fully implemented yet) ++#detailed_timing # enable detailed timing (lfinetime)(not fully implemented) ++number_of_elements 2 # number of elements (nelem) MODE1+2+3+4 ++elements O H # specification of elements (element) MODE1+2+3+4 ++random_seed 10 # seed for initial random weight parameters and train/test splitting (iseed) MODE1+2 ++random_number_type 5 # 1=ran0, 2=ran1, 3=ran2, 4=ran3 ++remove_atom_energies # remove atomic energies before fitting (lremoveatomenergies) MODE1+2+3+4 ++atom_energy O -74.94518524 # free atom reference energy (atomic zora) ++atom_energy H -0.45890771 # free atom reference energy (atomic zora) ++energy_threshold 100.0d0 # energythreshold for fitting data in Ha per atom (fitethres) MODE1 ++bond_threshold 0.4d0 # threshold for the shortest bond in structure (rmin) MODE1+2+3 ++ ++######################################################################################################################## ++### NN structure of the short-range NN ++######################################################################################################################## ++use_short_nn # use NN for short range interactions (lshort) ++#global_output_nodes_short 1 # number of output nodes (nodes_short(num_layersshort)) ++global_hidden_layers_short 2 # number of hidden layers (num_layersshort-1) ++global_nodes_short 25 25 # number of nodes in hidden layers (nodes_short) ++global_activation_short t t l # activation functions (actfunc_short) ++ ++#element_hidden_layers_short H 0 # set number of hidden layers for element ++#element_hidden_layers_short Zn 1 # set number of hidden layers for element ++#element_hidden_layers_short O 2 # set number of hidden layers for element ++#element_nodes_short O 1 9 # set number of nodes in hidden layer (order: element layer nodes) ++#element_nodes_short O 2 8 # set number of nodes in hidden layer (order: element layer nodes) ++#element_nodes_short Zn 1 7 # set number of nodes in hidden layer (order: element layer nodes) ++#element_nodes_short Zn 2 6 # set number of nodes in hidden layer (order: element layer nodes) ++#element_activation_short Zn 1 1 s # set activation function for node (order: element layer node function) ++ ++######################################################################################################################## ++### NN structure of the electrostatic NN ++######################################################################################################################## ++#use_electrostatic_nn # use NN for electrostatic interactions (lewald) ++#global_output_nodes_electrostatic 1 # number of output nodes (nodes_ewald(num_layersewald)) ++#global_hidden_layers_electrostatic 2 # number of hidden layers (num_layersewald-1) ++#global_nodes_electrostatic 60 60 # number of nodes in hidden layers (nodes_ewald) ++#global_activation_electrostatic t t l # activation functions (actfunc_ewald) ++#ewald_alpha 0.2 # alpha for Ewald summation (ewaldalpha)! recommended (alpha 0.2/kmax 10) or (alpha 0.5/kmax >20 ) ++#ewald_kmax 10 # parameter Kmax for Ewald summation (ewaldkmax) ++#ewald_cutoff 19.0 # Ewald cutoff (ewaldcutoff) ++ ++#element_nodes_electrostatic O 1 5 # set number of nodes in hidden layer (order: element layer nodes) ++#element_nodes_electrostatic O 2 4 # set number of nodes in hidden layer (order: element layer nodes) ++#element_nodes_electrostatic Zn 1 3 # set number of nodes in hidden layer (order: element layer nodes) ++#element_nodes_electrostatic Zn 2 2 # set number of nodes in hidden layer (order: element layer nodes) ++#element_activation_electrostatic Zn 1 1 s # set activation function for node (order: element layer node function) ++ ++######################################################################################################################## ++### symmetry function generation ( mode 1): ++######################################################################################################################## ++#use_atom_energies # use atomic energies for fitting (not implemented) (luseatomenergies) MODE1+2+3+4 ++use_atom_charges # use atomic charges for fitting(set always true!) (luseatomcharges) MODE1+2+3+4 ++test_fraction 0.1 # threshold for splitting between fitting and test set (splitthres) MODE1 ++#CAUTION: don't forget use_short_forces below (if you want to generate the training files for the forces) ++ ++######################################################################################################################## ++### symmetry function definitions (all modes): ++######################################################################################################################## ++# INFO: not yet implemented in this file ++# INFO: symfunction format: reference atom, type, neighbor element 1 (and neighbor element 2), symfunction parameters ++# ++# GLOBAL SYMMETRY FUNCTIONS FOR SHORT RANGE NN ++# SAMPLE TYPE 1: global_symfunction_short 1 2.0 ! type funccutoff ++# SAMPLE TYPE 2: global_symfunction_short 2 7.14214 0.0 11.338 ! type eta rshift funccutoff ++# SAMPLE TYPE 3: global_symfunction_short 3 0.03571 -1.0 16.0 7.55891 ! type eta lambda zeta funccutoff ++# SAMPLE TYPE 4: global_symfunction_short 4 7.14214 11.338 ! type eta funccutoff ++# SAMPLE TYPE 5: global_symfunction_short O 5 1.000 ! central_atom type eta ! CARTESIAN COORDINATES ++# SAMPLE TYPE 6: global_symfunction_short O 6 11.338 ! central_atom type funccutoff ! BOND LENGTH ++# ++# ELEMENT-SPECIFIC SYMMETRY FUNCTIONS FOR SHORT RANGE NN ++# SAMPLE TYPE 1: element_symfunction_short O 1 2.0 ! central_atom type funccutoff ++# SAMPLE TYPE 2: element_symfunction_short O 2 7.14214 0.0 11.338 ! central_atom type eta rshift funccutoff ++# SAMPLE TYPE 3: element_symfunction_short O 3 0.03571 -1.0 16.0 7.55891 ! central_atom type eta lambda zeta funccutoff ++# SAMPLE TYPE 4: element_symfunction_short O 4 7.14214 11.338 ! central_atom type eta funccutoff ++# SAMPLE TYPE 5: element_symfunction_short O 5 1.000 ! central_atom type eta ! CARTESIAN COORDINATES ++# SAMPLE TYPE 6: element_symfunction_short O 6 11.338 ! central_atom type funccutoff ! BOND LENGTH ++# ++# CUSTOMIZED SYMMETRY FUNCTIONS FOR SHORT RANGE NN ++# SAMPLE TYPE 1: symfunction_short O 1 O 2.0 ! central_atom type neighbor_atom funccutoff ++# SAMPLE TYPE 2: symfunction_short O 2 O 7.14214 0.0 11.338 ! central_atom type neighbor_atom eta rshift funccutoff ++# SAMPLE TYPE 3: symfunction_short O 3 Zn Zn 0.03571 -1.0 16.0 7.55891 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff ++# SAMPLE TYPE 4: symfunction_short O 4 O 7.14214 11.338 ! central_atom type neighbor_atom eta funccutoff ++# SAMPLE TYPE 5: symfunction_short O 5 1.000 ! central_atom type eta ! CARTESIAN COORDIATES ++# SAMPLE TYPE 6: symfunction_short O 6 O 11.338 ! central_atom type neighbor_atom funccutoff ! BOND LENGTH ++ ++cutoff_type 2 ++ ++# radial H H ++symfunction_short H 2 H 0.001 0.0 12.00 ! central_atom type neighbor_atom eta rshift funccutoff ++symfunction_short H 2 H 0.01 0.0 12.00 ! central_atom type neighbor_atom eta rshift funccutoff ++symfunction_short H 2 H 0.03 0.0 12.00 ! central_atom type neighbor_atom eta rshift funccutoff ++symfunction_short H 2 H 0.06 0.0 12.00 ! central_atom type neighbor_atom eta rshift funccutoff ++symfunction_short H 2 H 0.15 1.9 12.00 ! central_atom type neighbor_atom eta rshift funccutoff ++symfunction_short H 2 H 0.30 1.9 12.00 ! central_atom type neighbor_atom eta rshift funccutoff ++symfunction_short H 2 H 0.60 1.9 12.00 ! central_atom type neighbor_atom eta rshift funccutoff ++symfunction_short H 2 H 1.50 1.9 12.00 ! central_atom type neighbor_atom eta rshift funccutoff ++# ++# radial H O / O H ++symfunction_short H 2 O 0.001 0.0 12.00 ! central_atom type neighbor_atom eta rshift funccutoff ++symfunction_short H 2 O 0.01 0.0 12.00 ! central_atom type neighbor_atom eta rshift funccutoff ++symfunction_short H 2 O 0.03 0.0 12.00 ! central_atom type neighbor_atom eta rshift funccutoff ++symfunction_short H 2 O 0.06 0.0 12.00 ! central_atom type neighbor_atom eta rshift funccutoff ++symfunction_short H 2 O 0.15 0.9 12.00 ! central_atom type neighbor_atom eta rshift funccutoff ++symfunction_short H 2 O 0.30 0.9 12.00 ! central_atom type neighbor_atom eta rshift funccutoff ++symfunction_short H 2 O 0.60 0.9 12.00 ! central_atom type neighbor_atom eta rshift funccutoff ++symfunction_short H 2 O 1.50 0.9 12.00 ! central_atom type neighbor_atom eta rshift funccutoff ++# ++symfunction_short O 2 H 0.001 0.0 12.00 ! central_atom type neighbor_atom eta rshift funccutoff ++symfunction_short O 2 H 0.01 0.0 12.00 ! central_atom type neighbor_atom eta rshift funccutoff ++symfunction_short O 2 H 0.03 0.0 12.00 ! central_atom type neighbor_atom eta rshift funccutoff ++symfunction_short O 2 H 0.06 0.0 12.00 ! central_atom type neighbor_atom eta rshift funccutoff ++symfunction_short O 2 H 0.15 0.9 12.00 ! central_atom type neighbor_atom eta rshift funccutoff ++symfunction_short O 2 H 0.30 0.9 12.00 ! central_atom type neighbor_atom eta rshift funccutoff ++symfunction_short O 2 H 0.60 0.9 12.00 ! central_atom type neighbor_atom eta rshift funccutoff ++symfunction_short O 2 H 1.50 0.9 12.00 ! central_atom type neighbor_atom eta rshift funccutoff ++# ++# radial O O ++symfunction_short O 2 O 0.001 0.0 12.00 ! central_atom type neighbor_atom eta rshift funccutoff ++symfunction_short O 2 O 0.01 0.0 12.00 ! central_atom type neighbor_atom eta rshift funccutoff ++symfunction_short O 2 O 0.03 0.0 12.00 ! central_atom type neighbor_atom eta rshift funccutoff ++symfunction_short O 2 O 0.06 0.0 12.00 ! central_atom type neighbor_atom eta rshift funccutoff ++symfunction_short O 2 O 0.15 4.0 12.00 ! central_atom type neighbor_atom eta rshift funccutoff ++symfunction_short O 2 O 0.30 4.0 12.00 ! central_atom type neighbor_atom eta rshift funccutoff ++symfunction_short O 2 O 0.60 4.0 12.00 ! central_atom type neighbor_atom eta rshift funccutoff ++symfunction_short O 2 O 1.50 4.0 12.00 ! central_atom type neighbor_atom eta rshift funccutoff ++# ++# angular ++symfunction_short H 3 O H 0.2 1.0 1.0 12.00000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff ++ ++symfunction_short O 3 H H 0.07 1.0 1.0 12.00000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff ++symfunction_short H 3 O H 0.07 1.0 1.0 12.00000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff ++symfunction_short O 3 H H 0.07 -1.0 1.0 12.00000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff ++symfunction_short H 3 O H 0.07 -1.0 1.0 12.00000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff ++ ++symfunction_short O 3 H H 0.03 1.0 1.0 12.00000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff ++symfunction_short H 3 O H 0.03 1.0 1.0 12.00000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff ++symfunction_short O 3 H H 0.03 -1.0 1.0 12.00000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff ++symfunction_short H 3 O H 0.03 -1.0 1.0 12.00000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff ++ ++symfunction_short O 3 H H 0.01 1.0 4.0 12.00000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff ++symfunction_short H 3 O H 0.01 1.0 4.0 12.00000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff ++symfunction_short O 3 H H 0.01 -1.0 4.0 12.00000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff ++symfunction_short H 3 O H 0.01 -1.0 4.0 12.00000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff ++ ++symfunction_short O 3 O H 0.03 1.0 1.0 12.00000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff ++symfunction_short O 3 O H 0.03 -1.0 1.0 12.00000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff ++symfunction_short O 3 O H 0.001 1.0 4.0 12.00000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff ++symfunction_short O 3 O H 0.001 -1.0 4.0 12.00000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff ++ ++symfunction_short H 3 O O 0.03 1.0 1.0 12.00000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff ++symfunction_short H 3 O O 0.03 -1.0 1.0 12.00000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff ++symfunction_short H 3 O O 0.001 1.0 4.0 12.00000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff ++symfunction_short H 3 O O 0.001 -1.0 4.0 12.00000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff ++ ++symfunction_short O 3 O O 0.03 1.0 1.0 12.00000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff ++symfunction_short O 3 O O 0.03 -1.0 1.0 12.00000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff ++symfunction_short O 3 O O 0.001 1.0 4.0 12.00000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff ++symfunction_short O 3 O O 0.001 -1.0 4.0 12.00000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff ++ ++ ++# ++# SYMMETRY FUNCTIONS FOR ELECTROSTATIC NN HAVE THE SAME FORMAT, BUT REPLACE "short" by "electrostatic" ++ ++######################################################################################################################## ++### fitting (mode 2):general inputs for short range AND electrostatic part: ++######################################################################################################################## ++epochs 100 # number of epochs (nepochs) MODE2 ++points_in_memory 500 # max number of structures in memory (nblock) MODE2 ++mix_all_points # training with random order of points (lrandomtrain) MODE2 ++#save_kalman_matrices # save Kalman filter matrices (lsavekalman) MODE2 ++#read_kalman_matrices # restart using old Kalman filter matrices (lrestkalman) MODE2 ++scale_symmetry_functions # scale symmetry functions (lscalesym) MODE2+3+4 ++center_symmetry_functions # remove center of mass of structure function values (lcentersym) MODE2+3+4 ++#fix_weights # fix some weights (lfixweights) MODE2 ++#growth_mode 11 6 # growth mode (lgrowth,ngrowth,growthstep) MODE2 ++#use_damping 0.00001d0 # use weight decay (ldampw,dampw) MODE2 ++#pdate_single_element 8 # do weight update just for one element (lupdatebyelement,elemupdate) MODE2 ++fitting_unit eV # unit for error output in mode 2 (eV or Ha) ++#joint_energy_force_update # for each atom do one update for energy and averaged forces together (not yet working well) ++ ++######################################################################################################################## ++### fitting options ( mode 2): short range part only: ++######################################################################################################################## ++optmode_short_energy 1 # optimization mode short range energies(optmodee, 1=Kalman filter, 2=conjugate gradient, 3=steepest descent) ++optmode_short_force 1 # optimization mode short range forces (optmodef, 1=Kalman filter, 2=conjugate gradient, 3=steepest descent) ++short_energy_error_threshold 0.8 # threshold of adaptive Kalman filter short E (kalmanthreshold) MODE2 ++short_force_error_threshold 0.8 # threshold of adaptive Kalman filter short F (kalmanthresholdf) MODE2 ++kalman_lambda_short 0.98000 # Kalman parameter short E/F (kalmanlambda) MODE2 ++kalman_nue_short 0.99870 # Kalman parameter short E/F (kalmannue) MODE2 ++#steepest_descent_step_energy_short 0.01d0 # step size for steepest descent energy (steepeststepe) MODE2 ++#steepest_descent_step_force_short 0.01d0 # step size for steepest descent force (steepeststepf) MODE2 ++#use_old_weights_short # restart fitting with old weight parameters for short (luseoldweightsshort) MODE2 ++#update_worst_short_energies 0.1d0 # percentage of the worst energies used for update (worste) MODE2 ++#update_worst_short_forces 0.1d0 # percentage of the worst forces used for update (worstf) MODE2 ++force_update_scaling -1.0d0 # scaling factor for the force update (negative value means automatic scaling) (scalefactorf) MODE2 ++#short_energy_group 1 # group energies for update (nenergygroup) MODE2 ++#short_energy_fraction 1.00 # percentage of energies used for fitting 100%=1.0 (energyrnd) MODE2 ++short_force_group 1 # group forces for update (nforcegroup) MODE2 ++short_force_fraction 0.05 # percentage of forces used for fitting 100%=1.0 (forcernd) MODE2 ++use_short_forces # use forces for fitting (luseforces) MODE2 ++#weight_constraint H all fixed # "all" switch ++#weight_constraint O interlayer 1 2 free # "interlayer" layer1 layer2 switch ++#weight_constraint Zn bias 1 2 free # "bias layer" node switch ++#weight_constraint Zn weight 1 3 2 3 free # "weight" layer1 node1 layer2 node2 switch ++#weight_constraint Zn node 1 1 free # "node" layer node switch ++weights_min -1.0 # minimum value for initial random short range weights ++weights_max 1.0 # maximum value for initial random short range weights ++precondition_weights # precondition initial weights (lprecond) ++#normalize_nodes # normalize input of nodes ++repeated_energy_update # calculate error of ++nguyen_widrow_weights_short # initialize short ++ ++ ++######################################################################################################################## ++### fitting ( mode 2): electrostatic part only: ++######################################################################################################################## ++#optmode_charge 1 # optimization mode atomic charges (optmodeq, 1=Kalman filter, 2=conjugate gradient, 3=steepest descent) ++#charge_error_threshold 1.0 # threshold of adaptive Kalman filter charge (kalmanthresholde) MODE2 ++#kalman_lambda_charge 0.98000 # Kalman parameter charge (kalmanlambdae) MODE2 ++#kalman_nue_charge 0.99870 # Kalman parameter charge (kalmannuee) MODE2 ++#steepest_descent_step_charge 0.01d0 # step size for steepest descent charge (steepeststepq) MODE2 ++#use_old_weights_charge # restart fitting with old weight parameters for charge(luseoldweightscharge) MODE2 ++#update_worst_charges 0.1d0 # percentage of the worst charges used for update (worstq) MODE2 ++#charge_group 20 # group charges for update (nchargegroup) MODE2 ++#charge_fraction 1.00 # percentage of charges used for fitting 100%=1.0 (chargernd) MODE2 ++#weighte_constraint O all fixed # "all" switch ++#weighte_constraint O interlayer 1 2 free # "interlayer" layer1 layer2 switch ++#weighte_constraint Zn bias 1 2 free # "bias layer" node switch ++#weighte_constraint Zn weight 1 3 2 3 free # "weight" layer1 node1 layer2 node2 switch ++#weighte_constraint Zn node 2 1 free # "node" layer node switch ++#precondition_weights # precondition initial weights (lprecond) ++#nguyen_widrow_weights_ewald # initialize short ++#weightse_min -1.0 # minimum value for initial random charge weights ++#weightse_max 1.0 # maximum value for initial random charge weights ++ ++######################################################################################################################## ++### options for charge constraint in mode 2 (not tested! not parallel!) ++######################################################################################################################## ++#use_charge_constraint # use total charge constraint (lchargeconstraint) MODE2 ++#total_charge_error_threshold 0.0000001 # threshold of adaptive Kalman filter charge constraint(kalmanthresholdc) MODE2 ++#kalman_lambda_charge_constraint 0.98000 # Kalman parameter charge constraint (kalmanlambdac) MODE2 ++#kalman_nue_charge_constraint 0.99870 # Kalman parameter charge constraint (kalmannuec) MODE2 ++ ++######################################################################################################################## ++### output options for mode 2 (fitting): ++######################################################################################################################## ++#write_weights_epoch 1 # write set of weight parameters every ith epoch (iwriteweight) MODE2 ++#write_temporary_weights # write temporary weights each data block (lwritetmpweights) MODE2 ++#write_trainpoints # write trainpoints.out and testpoints.out files (lwritetrainpoints) MODE2 ++#write_traincharges # write traincharges.out and testcharges.out files (lwritetraincharges) MODE2 ++#write_trainforces # write trainforces.out and testforces.out files (lwritetrainforces) MODE2 ++ ++######################################################################################################################## ++### output options for mode 3 (prediction): ++######################################################################################################################## ++calculate_forces # calculate forces (ldoforces) MODE3 ++#calculate_stress # calculate stress (ldostress)(not fully implemented) MODE3 ++#write_pdb # write predicted structure in pdb format (lwritepdb) MODE3 ++#write_xyz # write predicted structure in xyz format (lwritexyz) MODE3 ++#write_pov # write predicted structure in pov format (lwritepov) MODE3 ++#write_pwscf # write predicted structure in pwscf format (lwritepw) MODE3 ++ ++######################################################################################################################## ++### output options for debug.out file ++######################################################################################################################## ++#print_all_short_weights ++#print_all_electrostatic_weights ++ ++######################################################################################################################## ++### options for mode 4 (not yet working) ++######################################################################################################################## ++#symfunction_check_threshold 0.001d0 # threshold for symmetry function check (symthres) MODE4 ++#charge_check_threshold 0.0002d0 # threshold for atomic charge check (chargethres) MODE4 ++#force_check_threshold 0.0003d0 # threshold for atomic force check (forcethres) MODE4 ++#energy_check_threshold 0.0004d0 # threshold for atomic energy check (energythres)(not yet implemented) MODE4 +diff --git a/examples/interface-LAMMPS/H2O_RPBE-D3_128mol/nnp-data/runner.out b/examples/interface-LAMMPS/H2O_RPBE-D3_128mol/nnp-data/runner.out +new file mode 100644 +index 0000000..c315f6b +--- /dev/null ++++ b/examples/interface-LAMMPS/H2O_RPBE-D3_128mol/nnp-data/runner.out +@@ -0,0 +1,763 @@ ++ ------------------------------------------------------------- ++ ---------------------- Welcome to the ----------------------- ++ Ruhr-University Neural Network Energy Representation - RuNNer ++ ----------------- RuNNer version 2011-09-08 ----------------- ++ ----------------- (c) Dr. Joerg Behler ----------------- ++ ------------ Lehrstuhl fuer Theoretische Chemie ----------- ++ ------------ Ruhr-Universitaet Bochum ----------- ++ ------------ 44780 Bochum, Germany ----------- ++ ------------------------------------------------------------- ++ ------------------------------------------------------------- ++ When using RuNNer, please cite the following papers: ++ ------------------------------------------------------------- ++ For general high-dimensional NNs: ++ J. Behler and M. Parrinello, Phys. Rev. Lett. 98, 146401 (2007). ++ J. Behler, J. Chem. Phys. 134, 074106 (2011). ++ ------------------------------------------------------------- ++ For high-dimensional NNs including electrostatics: ++ N. Artrith, T. Morawietz, and J. Behler, Phys. Rev. B 83, 153101 (2011). ++ ------------------------------------------------------------- ++ Reviews on NN potentials: ++ C.M. Handley, and P.L.A. Popelier, J. Phys. Chem. A 114, 3371 (2010). ++ J. Behler, Phys. Chem. Chem. Phys. 13, 17930 (2011). ++ ------------------------------------------------------------- ++ General job information: ++ ------------------------------------------------------------- ++ Executing host : tmorawie-Aspire-T3-7 ++ User name : ++ Starting date : 1.10.2017 ++ Starting time : 21 h 48 min ++ Working directory : ++ ------------------------------------------------------------- ++ Information on this RuNNer executable: ++ ------------------------------------------------------------- ++ Serial run requested ++ ------------------------------------------------------------- ++ Reading control parameters from input.nn ++ ============================================================= ++ ------------------------------------------------------------- ++ ============================================================= ++ General input parameters: ++ ------------------------------------------------------------- ++ Short range NN is on ++ Electrostatic NN is off ++ NNTB is off ++ ------------------------------------------------------------- ++ RuNNer nn_type_short 1 ++ RuNNer is started in mode for fitting (2) ++ debugging mode is F ++ parallelization mode 1 ++ enable detailed time measurement F ++ enable detailed time measurement at epoch level F ++ silent mode F ++ force check F ++ number of elements 2 ++ elements (sorted): ++ 1 H ++ 8 O ++ seed for random number generator 10 ++ random number generator type 1 ++ remove free atom reference energies T ++ shortest allowed bond in structure 0.400 ++ Cutoff_type for symmetry function is 2 ++ vdW_type is 0 ++ No vdW interactions included ++ ------------------------------------------------------------- ++ Short range NN specifications: ++ ------------------------------------------------------------- ++ global hidden layers short range NN 2 ++ global nodes hidden layers short NN 25 25 ++ global activation functions short ttl ++ ------------------------------------------------------------- ++ General fitting parameters: ++ ------------------------------------------------------------- ++ number of fitting epochs 100 ++ print date and time for each epoch F ++ number of data sets in memory 500 ++ Fitting mode 1 (online learning) selected ++ random training F ++ Randomly mixing all points in training set T ++ save Kalman filter data F ++ restart from old Kalman filter data F ++ rescale symmetry functions T ++ min value of scaled short range symmetry functions 0.000 ++ max value of scaled short range symmetry functions 1.000 ++ remove CMS from symmetry functions T ++ calculate symmetry function correlation F ++ weight analysis F ++ environment analysis F ++ find contradictions F ++ fix some weights F ++ using growth mode for fitting F ++ global fit of short and charge NN (not implemented) F ++ error unit for fitting eV ++ Reading formatted files ++ Writing formatted files ++ Resetting Kalman filter matrices each epoch F ++ Preconditioning of weights is switched on ++ ------------------------------------------------------------- ++ Fitting parameters short range part: ++ ------------------------------------------------------------- ++ using forces for fitting T ++ using Kalman filter optimization (1) for short range energy ++ using Kalman filter optimization (1) for short range forces ++ short energy error threshold 0.80000000 ++ short force error threshold 0.80000000 ++ Kalman lambda (short) 0.98000000 ++ Kalman nue (short) 0.99870000 ++ Kalman damp (short energy) 1.00000000 ++ Kalman damp (short force) 1.00000000 ++ restart fit with old weights (short) F ++ automatic scaling factor for force update selected ++ grouping energies in blocks of 1 ++ fraction of energies used for update 1.000 ++ grouping forces in blocks of 1 ++ fraction of forces used for update 0.050 ++ weights_min -1.000 ++ weights_max 1.000 ++ Using Nguyen Widrow weights for short range NN ++ Using repeated energy updates after each force update ++ max_energy 10000.000 ++ max force component used for fitting 10000.000 Ha/Bohr ++ noise energy threshold 0.00000000 Ha/atom ++ noise force threshold 0.00000000 Ha/Bohr ++ restart fit with old weights (charge) F ++ ------------------------------------------------------------- ++ Fitting output options: ++ ------------------------------------------------------------- ++ write weights in every epoch 1 ++ write temporary weights each epoch F ++ write trainpoints.out and testpoints.out F ++ write trainforces.out and testforces.out F ++ ============================================================= ++ Element pairs: 3 ++ pair 1 H H ++ pair 2 H O ++ pair 3 O O ++ ============================================================= ++ => short range NN weights type 1 H 1376 ++ => short range NN weights type 1 O 1451 ++ ------------------------------------------------------------- ++ atomic reference energies read from input.nn: ++ H -0.45890771 ++ O -74.94518524 ++ ------------------------------------------------------------- ++ ------------------------------------------------- ++ Atomic short range NN for element: H ++ architecture 27 25 25 1 ++ ------------------------------------------------- ++ 1 G t t l ++ 2 G t t ++ 3 G t t ++ 4 G t t ++ 5 G t t ++ 6 G t t ++ 7 G t t ++ 8 G t t ++ 9 G t t ++ 10 G t t ++ 11 G t t ++ 12 G t t ++ 13 G t t ++ 14 G t t ++ 15 G t t ++ 16 G t t ++ 17 G t t ++ 18 G t t ++ 19 G t t ++ 20 G t t ++ 21 G t t ++ 22 G t t ++ 23 G t t ++ 24 G t t ++ 25 G t t ++ 26 G ++ 27 G ++ ------------------------------------------------- ++ Atomic short range NN for element: O ++ architecture 30 25 25 1 ++ ------------------------------------------------- ++ 1 G t t l ++ 2 G t t ++ 3 G t t ++ 4 G t t ++ 5 G t t ++ 6 G t t ++ 7 G t t ++ 8 G t t ++ 9 G t t ++ 10 G t t ++ 11 G t t ++ 12 G t t ++ 13 G t t ++ 14 G t t ++ 15 G t t ++ 16 G t t ++ 17 G t t ++ 18 G t t ++ 19 G t t ++ 20 G t t ++ 21 G t t ++ 22 G t t ++ 23 G t t ++ 24 G t t ++ 25 G t t ++ 26 G ++ 27 G ++ 28 G ++ 29 G ++ 30 G ++ ------------------------------------------------------------- ++ ------------------------------------------------------------- ++ short range atomic symmetry functions element H : ++ ------------------------------------------------------------- ++ 1 H 2 H 0.001 0.000 12.000 ++ 2 H 2 O 0.001 0.000 12.000 ++ 3 H 2 H 0.010 0.000 12.000 ++ 4 H 2 O 0.010 0.000 12.000 ++ 5 H 2 H 0.030 0.000 12.000 ++ 6 H 2 O 0.030 0.000 12.000 ++ 7 H 2 H 0.060 0.000 12.000 ++ 8 H 2 O 0.060 0.000 12.000 ++ 9 H 2 O 0.150 0.900 12.000 ++ 10 H 2 H 0.150 1.900 12.000 ++ 11 H 2 O 0.300 0.900 12.000 ++ 12 H 2 H 0.300 1.900 12.000 ++ 13 H 2 O 0.600 0.900 12.000 ++ 14 H 2 H 0.600 1.900 12.000 ++ 15 H 2 O 1.500 0.900 12.000 ++ 16 H 2 H 1.500 1.900 12.000 ++ 17 H 3 O O 0.001 -1.000 4.000 12.000 ++ 18 H 3 O O 0.001 1.000 4.000 12.000 ++ 19 H 3 H O 0.010 -1.000 4.000 12.000 ++ 20 H 3 H O 0.010 1.000 4.000 12.000 ++ 21 H 3 H O 0.030 -1.000 1.000 12.000 ++ 22 H 3 O O 0.030 -1.000 1.000 12.000 ++ 23 H 3 H O 0.030 1.000 1.000 12.000 ++ 24 H 3 O O 0.030 1.000 1.000 12.000 ++ 25 H 3 H O 0.070 -1.000 1.000 12.000 ++ 26 H 3 H O 0.070 1.000 1.000 12.000 ++ 27 H 3 H O 0.200 1.000 1.000 12.000 ++ ------------------------------------------------------------- ++ short range atomic symmetry functions element O : ++ ------------------------------------------------------------- ++ 1 O 2 H 0.001 0.000 12.000 ++ 2 O 2 O 0.001 0.000 12.000 ++ 3 O 2 H 0.010 0.000 12.000 ++ 4 O 2 O 0.010 0.000 12.000 ++ 5 O 2 H 0.030 0.000 12.000 ++ 6 O 2 O 0.030 0.000 12.000 ++ 7 O 2 H 0.060 0.000 12.000 ++ 8 O 2 O 0.060 0.000 12.000 ++ 9 O 2 H 0.150 0.900 12.000 ++ 10 O 2 O 0.150 4.000 12.000 ++ 11 O 2 H 0.300 0.900 12.000 ++ 12 O 2 O 0.300 4.000 12.000 ++ 13 O 2 H 0.600 0.900 12.000 ++ 14 O 2 O 0.600 4.000 12.000 ++ 15 O 2 H 1.500 0.900 12.000 ++ 16 O 2 O 1.500 4.000 12.000 ++ 17 O 3 H O 0.001 -1.000 4.000 12.000 ++ 18 O 3 O O 0.001 -1.000 4.000 12.000 ++ 19 O 3 H O 0.001 1.000 4.000 12.000 ++ 20 O 3 O O 0.001 1.000 4.000 12.000 ++ 21 O 3 H H 0.010 -1.000 4.000 12.000 ++ 22 O 3 H H 0.010 1.000 4.000 12.000 ++ 23 O 3 H H 0.030 -1.000 1.000 12.000 ++ 24 O 3 H O 0.030 -1.000 1.000 12.000 ++ 25 O 3 O O 0.030 -1.000 1.000 12.000 ++ 26 O 3 H H 0.030 1.000 1.000 12.000 ++ 27 O 3 H O 0.030 1.000 1.000 12.000 ++ 28 O 3 O O 0.030 1.000 1.000 12.000 ++ 29 O 3 H H 0.070 -1.000 1.000 12.000 ++ 30 O 3 H H 0.070 1.000 1.000 12.000 ++ ------------------------------------------------------------- ++ ============================================================= ++ Short range symmetry function values for element H ++ Training set: min max average range stddev range/stddev ++ 1 1.08820166 9.61664191 2.27010957 8.52844025 0.67905126 12.55934675 ++ 2 0.73274439 5.00285593 1.32770247 4.27011154 0.33947875 12.57843560 ++ 3 0.76010784 7.14279430 1.64774215 6.38268646 0.50787220 12.56750510 ++ 4 0.54842286 3.76617712 1.01670377 3.21775426 0.25371408 12.68260038 ++ 5 0.40080665 4.14698324 0.90960293 3.74617659 0.29767827 12.58464928 ++ 6 0.36209352 2.26782394 0.64948159 1.90573042 0.14840688 12.84125372 ++ 7 0.18919104 2.22926527 0.45709219 2.04007423 0.15981814 12.76497306 ++ 8 0.26704179 1.32087424 0.42402180 1.05383245 0.08052469 13.08707241 ++ 9 0.24513100 0.94751161 0.36245498 0.70238061 0.05302135 13.24712808 ++ 10 0.22248910 2.75962160 0.53908297 2.53713250 0.20144483 12.59467648 ++ 11 0.14743602 0.55599271 0.26770844 0.40855669 0.02622286 15.58017144 ++ 12 0.09911093 1.72654053 0.29558182 1.62742961 0.11624728 13.99972154 ++ 13 0.06509370 0.34521758 0.18515554 0.28012388 0.01979620 14.15038653 ++ 14 0.03165353 0.91293170 0.15022568 0.88127817 0.05356102 16.45372335 ++ 15 0.00292028 0.26453982 0.07647336 0.26161954 0.01882873 13.89470008 ++ 16 0.00032145 0.28696426 0.04576411 0.28664280 0.02332396 12.28962591 ++ 17 0.00024694 0.13848731 0.01769645 0.13824037 0.00975155 14.17625238 ++ 18 0.00509928 0.58319174 0.02387213 0.57809245 0.03783143 15.28074516 ++ 19 0.00032283 0.21613962 0.01707776 0.21581679 0.01403877 15.37290860 ++ 20 0.04964751 1.68516174 0.14547905 1.63551423 0.10963926 14.91723093 ++ 21 0.00340735 0.31637072 0.01843375 0.31296337 0.02014554 15.53512090 ++ 22 0.00013121 0.10258349 0.00637228 0.10245228 0.00661279 15.49303892 ++ 23 0.03381316 0.91618561 0.08129197 0.88237245 0.05797329 15.22032851 ++ 24 0.00041708 0.15785967 0.00466943 0.15744258 0.00987541 15.94288581 ++ 25 0.00073529 0.05922563 0.00370533 0.05849034 0.00331643 17.63652432 ++ 26 0.00898283 0.19426086 0.02409145 0.18527802 0.01099384 16.85289765 ++ 27 0.00021228 0.00877778 0.00205345 0.00856550 0.00058939 14.53285583 ++ ============================================================= ++ Short range symmetry function values for element O ++ Training set: min max average range stddev range/stddev ++ 1 1.51704408 10.00571199 2.65540493 8.48866791 0.67827580 12.51506818 ++ 2 0.44676639 4.61954094 0.96635039 4.17277455 0.33699835 12.38218095 ++ 3 1.19393110 7.53235441 2.03340754 6.33842331 0.50623946 12.52060290 ++ 4 0.27576036 3.38621310 0.65964022 3.11045274 0.25013457 12.43511732 ++ 5 0.82185540 4.53564813 1.29896319 3.71379273 0.29459972 12.60623291 ++ 6 0.10517054 1.89098775 0.30691499 1.78581722 0.14204176 12.57248018 ++ 7 0.56949142 2.61543286 0.84804361 2.04594145 0.15719814 13.01504857 ++ 8 0.02510499 0.93641034 0.11148148 0.91130535 0.06982698 13.05090541 ++ 9 0.51354162 1.85453418 0.72490995 1.34099256 0.09805384 13.67608367 ++ 10 0.11878949 2.91214569 0.47503643 2.79335620 0.23451824 11.91104026 ++ 11 0.35269317 1.06283651 0.53541688 0.71014334 0.04523146 15.70020801 ++ 12 0.03042431 2.52776428 0.31674668 2.49733996 0.21033110 11.87337451 ++ 13 0.15980023 0.63121818 0.37031107 0.47141796 0.03083031 15.29072968 ++ 14 0.00278681 2.30300578 0.17751594 2.30021897 0.18601471 12.36579047 ++ 15 0.00956410 0.39085233 0.15294672 0.38128823 0.02793369 13.64976440 ++ 16 0.00000388 2.03670688 0.05419013 2.03670300 0.14308068 14.23464766 ++ 17 0.00247262 0.34335401 0.01669737 0.34088138 0.02192654 15.54651970 ++ 18 0.00002235 0.05631932 0.00095576 0.05629696 0.00336400 16.73513987 ++ 19 0.05478537 3.01825976 0.20405479 2.96347439 0.20106503 14.73888523 ++ 20 0.00137952 0.49878800 0.01280285 0.49740848 0.03186792 15.60843880 ++ 21 0.00668528 0.26739583 0.03086548 0.26071055 0.01710331 15.24328402 ++ 22 0.01702140 1.41677965 0.07632979 1.39975825 0.09294416 15.06020728 ++ 23 0.01975983 0.40756378 0.04885157 0.38780395 0.02549673 15.20994744 ++ 24 0.00059298 0.23324051 0.00721240 0.23264753 0.01451396 16.02922700 ++ 25 0.00001114 0.03528577 0.00042610 0.03527463 0.00205086 17.19991210 ++ 26 0.01730932 0.82245410 0.05087415 0.80514478 0.05285661 15.23262302 ++ 27 0.00409805 0.78557031 0.03695444 0.78147226 0.05052698 15.46643589 ++ 28 0.00004052 0.09844807 0.00121380 0.09840754 0.00580467 16.95316003 ++ 29 0.00603746 0.09867475 0.01615353 0.09263729 0.00553094 16.74893111 ++ 30 0.00295955 0.15478538 0.01164325 0.15182583 0.00895405 16.95611582 ++ ------------------------------------------------------------- ++ Energies in training set (Ha/atom): ++ Emin Emax average stddev range ++ Eshort -0.237834 -0.194898 -0.233674 0.004123 0.042936 ++ Eelec 0.000000 0.000000 0.000000 0.000000 0.000000 ++ Etot -0.237834 -0.194898 -0.233674 0.004123 0.042936 ++ ------------------------------------------------------------- ++ Energies in training set (eV/atom): ++ Emin Emax average stddev range ++ Eshort -6.471691 -5.303358 -6.358496 0.112195 1.168333 ++ Eelec 0.000000 0.000000 0.000000 0.000000 0.000000 ++ Etot -6.471691 -5.303358 -6.358496 0.112195 1.168333 ++ ------------------------------------------------------------- ++ Force vectors in training set (Ha/Bohr): ++ Fmin Fmax average stddev range ++ H 0.000000 0.554899 0.028951 0.022497 0.554899 ++ O 0.000000 0.579827 0.039031 0.030369 0.579827 ++ ------------------------------------------------------------- ++ Force vectors in training set (eV/Bohr): ++ Fmin Fmax average stddev range ++ H 0.000000 15.099358 0.787786 0.612166 15.099358 ++ O 0.000000 15.777662 1.062062 0.826374 15.777662 ++ ------------------------------------------------------------- ++ Force components in training set (Ha/Bohr): ++ Fmin Fmax range ++ H 0.000000 0.554899 0.554899 ++ O 0.000000 0.579827 0.579827 ++ ------------------------------------------------------------- ++ Force components in training set (eV/Bohr): ++ Fmin Fmax range ++ H 0.000000 15.099358 15.099358 ++ O 0.000000 15.777662 15.777662 ++ ------------------------------------------------------------- ++ number of training points 6530 ++ number of training atoms 528576 ++ number of training forces 1585728 ++ number of testing points 711 ++ number of testing atoms 60072 ++ number of testing forces 180216 ++ ------------------------------------------------------------- ++ Number of atoms for each element: ++ training: testing: ++ 1 H 352384 40048 ++ 2 O 176192 20024 ++ ============================================================= ++ Weight Preconditioner: ++ Warning: Forces are not used for preconditioning ++ ---------------------- ++ ------------------------------------------------------------- ++ Final preconditioning of the output values: ++ -------------------------------------------- ++ Minimum NN Eshort 0.105071 ++ Maximum NN Eshort 1.248200 ++ Average NN Eshort 0.561065 ++ Stddev NN Eshort 0.107587 ++ Factor for connecting short range weights: 0.038324 ++ ============================================================= ++ ------------------------------------------------------------- ++ initialization time (min): 0.23 ++ ------------------------------------------------------------- ++ Did you check your output file for warnings? ;-) ++ ------------------------------------------------------------- ++ ### WARNING ### just short range energies below 10000.000 Ha/atom are used for fitting and Eshort RMSE! ++ => Fitted energy range has width of 0.043 Ha/atom = 1.168 eV/atom ++ => Number of short range training energies below max_energy: 6530 ++ ### WARNING ### just force components below 10000.000 Ha/Bohr are used for fitting and Fshort RMSE! ++ H => Fitted force range has width of 0.555 Ha/Bohr = 15.099 eV/Bohr ++ H => Number of short range training force components below max_force: 1057152 ++ O => Fitted force range has width of 0.580 Ha/Bohr = 15.778 eV/Bohr ++ O => Number of short range training force components below max_force: 528576 ++ ------------------------------------------------------------------------------- ++ RMSEs (energies: eV/atom, forces: eV/Bohr): ++ --- E_short: --- - time - ++ /atom min ++ epoch train test ++ ENERGY 0 0.137885 0.137440 13.40 ++ FORCES 0 0.953212 0.954075 ++ ------------------------------------------------------------------------------- ++ ENERGY 1 0.008608 0.009302 30.03 ++ FORCES 1 0.178297 0.177654 ++ INFORMATION USED FOR UPDATE (E,F) 1 1025 985 ++ ------------------------------------------------------------------------------- ++ ENERGY 2 0.001657 0.001548 33.67 ++ FORCES 2 0.074833 0.076350 ++ INFORMATION USED FOR UPDATE (E,F) 2 6921 6822 ++ ------------------------------------------------------------------------------- ++ ENERGY 3 0.001135 0.001090 40.26 ++ FORCES 3 0.053151 0.052558 ++ INFORMATION USED FOR UPDATE (E,F) 3 19810 18205 ++ ------------------------------------------------------------------------------- ++ ENERGY 4 0.000959 0.000929 43.39 ++ FORCES 4 0.047588 0.046885 ++ INFORMATION USED FOR UPDATE (E,F) 4 25163 23000 ++ ------------------------------------------------------------------------------- ++ ENERGY 5 0.000894 0.000878 44.27 ++ FORCES 5 0.044461 0.043745 ++ INFORMATION USED FOR UPDATE (E,F) 5 25976 23638 ++ ------------------------------------------------------------------------------- ++ ENERGY 6 0.000871 0.000856 45.16 ++ FORCES 6 0.042839 0.042182 ++ INFORMATION USED FOR UPDATE (E,F) 6 26978 24695 ++ ------------------------------------------------------------------------------- ++ ENERGY 7 0.000837 0.000839 45.28 ++ FORCES 7 0.041762 0.041118 ++ INFORMATION USED FOR UPDATE (E,F) 7 27317 25064 ++ ------------------------------------------------------------------------------- ++ ENERGY 8 0.000810 0.000822 43.50 ++ FORCES 8 0.040881 0.040230 ++ INFORMATION USED FOR UPDATE (E,F) 8 27532 25269 ++ ------------------------------------------------------------------------------- ++ ENERGY 9 0.000791 0.000807 42.98 ++ FORCES 9 0.040411 0.039750 ++ INFORMATION USED FOR UPDATE (E,F) 9 27655 25373 ++ ------------------------------------------------------------------------------- ++ ENERGY 10 0.000777 0.000789 43.19 ++ FORCES 10 0.039922 0.039246 ++ INFORMATION USED FOR UPDATE (E,F) 10 27634 25383 ++ ------------------------------------------------------------------------------- ++ ENERGY 11 0.000765 0.000781 43.01 ++ FORCES 11 0.039475 0.038784 ++ INFORMATION USED FOR UPDATE (E,F) 11 27895 25648 ++ ------------------------------------------------------------------------------- ++ ENERGY 12 0.000756 0.000776 42.34 ++ FORCES 12 0.039045 0.038362 ++ INFORMATION USED FOR UPDATE (E,F) 12 27847 25572 ++ ------------------------------------------------------------------------------- ++ ENERGY 13 0.000757 0.000775 43.22 ++ FORCES 13 0.038885 0.038213 ++ INFORMATION USED FOR UPDATE (E,F) 13 27725 25493 ++ ------------------------------------------------------------------------------- ++ ENERGY 14 0.000745 0.000761 43.43 ++ FORCES 14 0.038561 0.037889 ++ INFORMATION USED FOR UPDATE (E,F) 14 27941 25722 ++ ------------------------------------------------------------------------------- ++ ENERGY 15 0.000738 0.000760 42.99 ++ FORCES 15 0.038353 0.037675 ++ INFORMATION USED FOR UPDATE (E,F) 15 28012 25761 ++ ------------------------------------------------------------------------------- ++ ENERGY 16 0.000734 0.000756 43.03 ++ FORCES 16 0.038139 0.037446 ++ INFORMATION USED FOR UPDATE (E,F) 16 28233 26008 ++ ------------------------------------------------------------------------------- ++ ENERGY 17 0.000726 0.000746 43.37 ++ FORCES 17 0.037906 0.037208 ++ INFORMATION USED FOR UPDATE (E,F) 17 28216 25967 ++ ------------------------------------------------------------------------------- ++ ENERGY 18 0.000722 0.000741 43.11 ++ FORCES 18 0.037749 0.037047 ++ INFORMATION USED FOR UPDATE (E,F) 18 27697 25449 ++ ------------------------------------------------------------------------------- ++ ENERGY 19 0.000718 0.000737 42.80 ++ FORCES 19 0.037571 0.036870 ++ INFORMATION USED FOR UPDATE (E,F) 19 28022 25787 ++ ------------------------------------------------------------------------------- ++ ENERGY 20 0.000716 0.000736 42.83 ++ FORCES 20 0.037481 0.036784 ++ INFORMATION USED FOR UPDATE (E,F) 20 28142 25897 ++ ------------------------------------------------------------------------------- ++ ENERGY 21 0.000711 0.000734 43.16 ++ FORCES 21 0.037347 0.036657 ++ INFORMATION USED FOR UPDATE (E,F) 21 28254 26023 ++ ------------------------------------------------------------------------------- ++ ENERGY 22 0.000710 0.000730 43.97 ++ FORCES 22 0.037265 0.036583 ++ INFORMATION USED FOR UPDATE (E,F) 22 28388 26151 ++ ------------------------------------------------------------------------------- ++ ENERGY 23 0.000706 0.000726 43.33 ++ FORCES 23 0.037114 0.036428 ++ INFORMATION USED FOR UPDATE (E,F) 23 27798 25551 ++ ------------------------------------------------------------------------------- ++ ENERGY 24 0.000702 0.000723 44.24 ++ FORCES 24 0.036964 0.036273 ++ INFORMATION USED FOR UPDATE (E,F) 24 27977 25739 ++ ------------------------------------------------------------------------------- ++ ENERGY 25 0.000698 0.000719 43.36 ++ FORCES 25 0.036876 0.036187 ++ INFORMATION USED FOR UPDATE (E,F) 25 28032 25791 ++ ------------------------------------------------------------------------------- ++ ENERGY 26 0.000696 0.000717 44.09 ++ FORCES 26 0.036802 0.036116 ++ INFORMATION USED FOR UPDATE (E,F) 26 28088 25840 ++ ------------------------------------------------------------------------------- ++ ENERGY 27 0.000694 0.000715 43.89 ++ FORCES 27 0.036706 0.036026 ++ INFORMATION USED FOR UPDATE (E,F) 27 28029 25776 ++ ------------------------------------------------------------------------------- ++ ENERGY 28 0.000692 0.000713 43.18 ++ FORCES 28 0.036630 0.035964 ++ INFORMATION USED FOR UPDATE (E,F) 28 28011 25774 ++ ------------------------------------------------------------------------------- ++ ENERGY 29 0.000689 0.000712 43.16 ++ FORCES 29 0.036566 0.035901 ++ INFORMATION USED FOR UPDATE (E,F) 29 27905 25664 ++ ------------------------------------------------------------------------------- ++ ENERGY 30 0.000687 0.000711 43.67 ++ FORCES 30 0.036549 0.035896 ++ INFORMATION USED FOR UPDATE (E,F) 30 28219 25963 ++ ------------------------------------------------------------------------------- ++ ENERGY 31 0.000685 0.000709 43.00 ++ FORCES 31 0.036447 0.035794 ++ INFORMATION USED FOR UPDATE (E,F) 31 27996 25753 ++ ------------------------------------------------------------------------------- ++ ENERGY 32 0.000683 0.000707 43.61 ++ FORCES 32 0.036374 0.035722 ++ INFORMATION USED FOR UPDATE (E,F) 32 28176 25939 ++ ------------------------------------------------------------------------------- ++ ENERGY 33 0.000682 0.000708 43.95 ++ FORCES 33 0.036312 0.035666 ++ INFORMATION USED FOR UPDATE (E,F) 33 28160 25916 ++ ------------------------------------------------------------------------------- ++ ENERGY 34 0.000680 0.000705 43.70 ++ FORCES 34 0.036233 0.035586 ++ INFORMATION USED FOR UPDATE (E,F) 34 27911 25665 ++ ------------------------------------------------------------------------------- ++ ENERGY 35 0.000678 0.000704 44.64 ++ FORCES 35 0.036182 0.035533 ++ INFORMATION USED FOR UPDATE (E,F) 35 28197 25970 ++ ------------------------------------------------------------------------------- ++ ENERGY 36 0.000677 0.000703 43.73 ++ FORCES 36 0.036160 0.035514 ++ INFORMATION USED FOR UPDATE (E,F) 36 27893 25658 ++ ------------------------------------------------------------------------------- ++ ENERGY 37 0.000675 0.000703 44.80 ++ FORCES 37 0.036112 0.035468 ++ INFORMATION USED FOR UPDATE (E,F) 37 28245 26010 ++ ------------------------------------------------------------------------------- ++ ENERGY 38 0.000674 0.000701 44.67 ++ FORCES 38 0.036072 0.035430 ++ INFORMATION USED FOR UPDATE (E,F) 38 28208 25974 ++ ------------------------------------------------------------------------------- ++ ENERGY 39 0.000672 0.000701 43.83 ++ FORCES 39 0.036005 0.035361 ++ INFORMATION USED FOR UPDATE (E,F) 39 28092 25852 ++ ------------------------------------------------------------------------------- ++ ENERGY 40 0.000670 0.000700 44.15 ++ FORCES 40 0.036002 0.035362 ++ INFORMATION USED FOR UPDATE (E,F) 40 28143 25921 ++ ------------------------------------------------------------------------------- ++ ENERGY 41 0.000669 0.000700 44.55 ++ FORCES 41 0.035943 0.035304 ++ INFORMATION USED FOR UPDATE (E,F) 41 28108 25880 ++ ------------------------------------------------------------------------------- ++ ENERGY 42 0.000667 0.000698 43.63 ++ FORCES 42 0.035897 0.035260 ++ INFORMATION USED FOR UPDATE (E,F) 42 28323 26094 ++ ------------------------------------------------------------------------------- ++ ENERGY 43 0.000666 0.000698 45.04 ++ FORCES 43 0.035864 0.035228 ++ INFORMATION USED FOR UPDATE (E,F) 43 28358 26124 ++ ------------------------------------------------------------------------------- ++ ENERGY 44 0.000665 0.000697 43.56 ++ FORCES 44 0.035834 0.035197 ++ INFORMATION USED FOR UPDATE (E,F) 44 28223 25984 ++ ------------------------------------------------------------------------------- ++ ENERGY 45 0.000663 0.000696 43.65 ++ FORCES 45 0.035815 0.035180 ++ INFORMATION USED FOR UPDATE (E,F) 45 28311 26087 ++ ------------------------------------------------------------------------------- ++ ENERGY 46 0.000662 0.000695 43.93 ++ FORCES 46 0.035766 0.035129 ++ INFORMATION USED FOR UPDATE (E,F) 46 28158 25945 ++ ------------------------------------------------------------------------------- ++ ENERGY 47 0.000661 0.000694 43.49 ++ FORCES 47 0.035700 0.035060 ++ INFORMATION USED FOR UPDATE (E,F) 47 27948 25731 ++ ------------------------------------------------------------------------------- ++ ENERGY 48 0.000660 0.000692 43.46 ++ FORCES 48 0.035666 0.035029 ++ INFORMATION USED FOR UPDATE (E,F) 48 28353 26136 ++ ------------------------------------------------------------------------------- ++ ENERGY 49 0.000659 0.000690 43.28 ++ FORCES 49 0.035635 0.034996 ++ INFORMATION USED FOR UPDATE (E,F) 49 28069 25843 ++ ------------------------------------------------------------------------------- ++ ENERGY 50 0.000658 0.000689 43.87 ++ FORCES 50 0.035610 0.034970 ++ INFORMATION USED FOR UPDATE (E,F) 50 28468 26223 ++ ------------------------------------------------------------------------------- ++ ENERGY 51 0.000656 0.000689 43.53 ++ FORCES 51 0.035561 0.034914 ++ INFORMATION USED FOR UPDATE (E,F) 51 28555 26327 ++ ------------------------------------------------------------------------------- ++ ENERGY 52 0.000656 0.000689 43.64 ++ FORCES 52 0.035540 0.034893 ++ INFORMATION USED FOR UPDATE (E,F) 52 28442 26209 ++ ------------------------------------------------------------------------------- ++ ENERGY 53 0.000655 0.000688 43.76 ++ FORCES 53 0.035512 0.034868 ++ INFORMATION USED FOR UPDATE (E,F) 53 28396 26172 ++ ------------------------------------------------------------------------------- ++ ENERGY 54 0.000654 0.000687 43.25 ++ FORCES 54 0.035489 0.034843 ++ INFORMATION USED FOR UPDATE (E,F) 54 27810 25576 ++ ------------------------------------------------------------------------------- ++ ENERGY 55 0.000652 0.000687 43.54 ++ FORCES 55 0.035468 0.034822 ++ INFORMATION USED FOR UPDATE (E,F) 55 28133 25912 ++ ------------------------------------------------------------------------------- ++ ENERGY 56 0.000651 0.000687 44.34 ++ FORCES 56 0.035442 0.034793 ++ INFORMATION USED FOR UPDATE (E,F) 56 28348 26119 ++ ------------------------------------------------------------------------------- ++ ENERGY 57 0.000650 0.000685 44.27 ++ FORCES 57 0.035404 0.034753 ++ INFORMATION USED FOR UPDATE (E,F) 57 28142 25919 ++ ------------------------------------------------------------------------------- ++ ENERGY 58 0.000650 0.000685 44.18 ++ FORCES 58 0.035374 0.034722 ++ INFORMATION USED FOR UPDATE (E,F) 58 28031 25806 ++ ------------------------------------------------------------------------------- ++ ENERGY 59 0.000649 0.000685 45.48 ++ FORCES 59 0.035336 0.034682 ++ INFORMATION USED FOR UPDATE (E,F) 59 28298 26071 ++ ------------------------------------------------------------------------------- ++ ENERGY 60 0.000649 0.000684 43.22 ++ FORCES 60 0.035323 0.034666 ++ INFORMATION USED FOR UPDATE (E,F) 60 28192 25965 ++ ------------------------------------------------------------------------------- ++ ENERGY 61 0.000648 0.000685 44.46 ++ FORCES 61 0.035308 0.034650 ++ INFORMATION USED FOR UPDATE (E,F) 61 28704 26478 ++ ------------------------------------------------------------------------------- ++ ENERGY 62 0.000647 0.000683 45.83 ++ FORCES 62 0.035292 0.034632 ++ INFORMATION USED FOR UPDATE (E,F) 62 28134 25903 ++ ------------------------------------------------------------------------------- ++ ENERGY 63 0.000646 0.000683 46.50 ++ FORCES 63 0.035258 0.034599 ++ INFORMATION USED FOR UPDATE (E,F) 63 28298 26064 ++ ------------------------------------------------------------------------------- ++ ENERGY 64 0.000645 0.000683 46.99 ++ FORCES 64 0.035251 0.034593 ++ INFORMATION USED FOR UPDATE (E,F) 64 28386 26151 ++ ------------------------------------------------------------------------------- ++ ENERGY 65 0.000644 0.000682 44.78 ++ FORCES 65 0.035249 0.034594 ++ INFORMATION USED FOR UPDATE (E,F) 65 28174 25944 ++ ------------------------------------------------------------------------------- ++ ENERGY 66 0.000644 0.000681 45.72 ++ FORCES 66 0.035226 0.034569 ++ INFORMATION USED FOR UPDATE (E,F) 66 28276 26048 ++ ------------------------------------------------------------------------------- ++ ENERGY 67 0.000643 0.000681 45.12 ++ FORCES 67 0.035214 0.034555 ++ INFORMATION USED FOR UPDATE (E,F) 67 28258 26032 ++ ------------------------------------------------------------------------------- ++ ENERGY 68 0.000642 0.000681 46.34 ++ FORCES 68 0.035203 0.034546 ++ INFORMATION USED FOR UPDATE (E,F) 68 28227 25994 ++ ------------------------------------------------------------------------------- ++ ENERGY 69 0.000641 0.000680 47.04 ++ FORCES 69 0.035197 0.034539 ++ INFORMATION USED FOR UPDATE (E,F) 69 28534 26305 ++ ------------------------------------------------------------------------------- ++ ENERGY 70 0.000641 0.000679 46.72 ++ FORCES 70 0.035192 0.034531 ++ INFORMATION USED FOR UPDATE (E,F) 70 28318 26088 ++ ------------------------------------------------------------------------------- ++ ENERGY 71 0.000640 0.000678 46.68 ++ FORCES 71 0.035182 0.034522 ++ INFORMATION USED FOR UPDATE (E,F) 71 28510 26283 ++ ------------------------------------------------------------------------------- ++ ENERGY 72 0.000639 0.000678 54.25 ++ FORCES 72 0.035161 0.034501 ++ INFORMATION USED FOR UPDATE (E,F) 72 28287 26057 ++ ------------------------------------------------------------------------------- ++ ENERGY 73 0.000639 0.000678 46.56 ++ FORCES 73 0.035156 0.034498 ++ INFORMATION USED FOR UPDATE (E,F) 73 28127 25900 ++ ------------------------------------------------------------------------------- ++ ENERGY 74 0.000638 0.000677 44.53 ++ FORCES 74 0.035156 0.034500 ++ INFORMATION USED FOR UPDATE (E,F) 74 28579 26343 ++ ------------------------------------------------------------------------------- ++ ENERGY 75 0.000637 0.000677 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0.0209791425 a 1131 1 15 2 6 ++ -0.0927915629 a 1132 1 15 2 7 ++ 0.5777850320 a 1133 1 15 2 8 ++ 0.2492356282 a 1134 1 15 2 9 ++ -0.2690263928 a 1135 1 15 2 10 ++ -0.1681129944 a 1136 1 15 2 11 ++ 1.2249560054 a 1137 1 15 2 12 ++ -0.2225554132 a 1138 1 15 2 13 ++ -0.3414359163 a 1139 1 15 2 14 ++ 0.2956835194 a 1140 1 15 2 15 ++ -0.3950006073 a 1141 1 15 2 16 ++ -0.0565837995 a 1142 1 15 2 17 ++ 0.0496653406 a 1143 1 15 2 18 ++ 0.0544155173 a 1144 1 15 2 19 ++ 0.1472879499 a 1145 1 15 2 20 ++ 0.1827329427 a 1146 1 15 2 21 ++ 0.2300600514 a 1147 1 15 2 22 ++ 0.0120456157 a 1148 1 15 2 23 ++ -0.8074175541 a 1149 1 15 2 24 ++ -1.1319366617 a 1150 1 15 2 25 ++ -1.0602908416 a 1151 1 16 2 1 ++ -0.6836151033 a 1152 1 16 2 2 ++ -0.1527250539 a 1153 1 16 2 3 ++ 0.2346999675 a 1154 1 16 2 4 ++ 0.2437212751 a 1155 1 16 2 5 ++ 0.0850503650 a 1156 1 16 2 6 ++ -0.4802919655 a 1157 1 16 2 7 ++ -0.1995571470 a 1158 1 16 2 8 ++ 0.1994243667 a 1159 1 16 2 9 ++ 0.6220393802 a 1160 1 16 2 10 ++ 0.6219984558 a 1161 1 16 2 11 ++ -0.0482524589 a 1162 1 16 2 12 ++ -0.4460933122 a 1163 1 16 2 13 ++ -0.0392398385 a 1164 1 16 2 14 ++ -0.3401742256 a 1165 1 16 2 15 ++ 0.7534670130 a 1166 1 16 2 16 ++ -0.3238064160 a 1167 1 16 2 17 ++ -0.3601236845 a 1168 1 16 2 18 ++ 0.3151437122 a 1169 1 16 2 19 ++ -0.0774472631 a 1170 1 16 2 20 ++ -0.0735883133 a 1171 1 16 2 21 ++ -0.7327417789 a 1172 1 16 2 22 ++ 0.2933211285 a 1173 1 16 2 23 ++ 0.0914558550 a 1174 1 16 2 24 ++ -0.1656335267 a 1175 1 16 2 25 ++ -0.8203657793 a 1176 1 17 2 1 ++ 0.2266896721 a 1177 1 17 2 2 ++ 0.4659978357 a 1178 1 17 2 3 ++ 0.3704152294 a 1179 1 17 2 4 ++ 0.4757034735 a 1180 1 17 2 5 ++ -0.5066679894 a 1181 1 17 2 6 ++ 0.2694221564 a 1182 1 17 2 7 ++ 0.4578639279 a 1183 1 17 2 8 ++ 0.0067540494 a 1184 1 17 2 9 ++ -0.3476218299 a 1185 1 17 2 10 ++ 0.1070395211 a 1186 1 17 2 11 ++ 0.2030131378 a 1187 1 17 2 12 ++ 0.6520560652 a 1188 1 17 2 13 ++ 0.1165191765 a 1189 1 17 2 14 ++ 0.4086082641 a 1190 1 17 2 15 ++ 0.2948992876 a 1191 1 17 2 16 ++ 0.2642198352 a 1192 1 17 2 17 ++ 0.4957462589 a 1193 1 17 2 18 ++ 0.0803337306 a 1194 1 17 2 19 ++ -0.1887960839 a 1195 1 17 2 20 ++ -0.1172641133 a 1196 1 17 2 21 ++ -0.4243613643 a 1197 1 17 2 22 ++ -0.6537059534 a 1198 1 17 2 23 ++ -1.2842818114 a 1199 1 17 2 24 ++ -0.0760485591 a 1200 1 17 2 25 ++ 0.4879320739 a 1201 1 18 2 1 ++ 0.4935359650 a 1202 1 18 2 2 ++ -0.8202648604 a 1203 1 18 2 3 ++ -0.5842327388 a 1204 1 18 2 4 ++ 0.2324224476 a 1205 1 18 2 5 ++ -0.3342898408 a 1206 1 18 2 6 ++ 1.3847773826 a 1207 1 18 2 7 ++ 0.7200289595 a 1208 1 18 2 8 ++ 1.0423383297 a 1209 1 18 2 9 ++ -0.7928797812 a 1210 1 18 2 10 ++ 0.4136427225 a 1211 1 18 2 11 ++ 0.0920764365 a 1212 1 18 2 12 ++ -0.6981882796 a 1213 1 18 2 13 ++ -0.1179783159 a 1214 1 18 2 14 ++ -0.0006437393 a 1215 1 18 2 15 ++ -0.5944717759 a 1216 1 18 2 16 ++ 0.4139379479 a 1217 1 18 2 17 ++ 0.1456704184 a 1218 1 18 2 18 ++ 0.0862537469 a 1219 1 18 2 19 ++ -0.2672688246 a 1220 1 18 2 20 ++ 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0.2703860499 a 1281 1 21 2 6 ++ -0.2207025250 a 1282 1 21 2 7 ++ -0.2952675348 a 1283 1 21 2 8 ++ -0.4413004391 a 1284 1 21 2 9 ++ 0.5293946518 a 1285 1 21 2 10 ++ 0.7288283594 a 1286 1 21 2 11 ++ -0.0138952814 a 1287 1 21 2 12 ++ 0.4255265968 a 1288 1 21 2 13 ++ 0.2137567986 a 1289 1 21 2 14 ++ 0.4305055748 a 1290 1 21 2 15 ++ -0.0164938189 a 1291 1 21 2 16 ++ 0.0542231986 a 1292 1 21 2 17 ++ -0.4549651237 a 1293 1 21 2 18 ++ -0.9455580850 a 1294 1 21 2 19 ++ -0.0825588007 a 1295 1 21 2 20 ++ -0.1969562218 a 1296 1 21 2 21 ++ -0.7110726076 a 1297 1 21 2 22 ++ 0.3306366927 a 1298 1 21 2 23 ++ -1.2881833359 a 1299 1 21 2 24 ++ -0.4663332524 a 1300 1 21 2 25 ++ 0.7205879410 a 1301 1 22 2 1 ++ -0.3626082087 a 1302 1 22 2 2 ++ 0.1661907876 a 1303 1 22 2 3 ++ -0.2395062939 a 1304 1 22 2 4 ++ -0.3968335376 a 1305 1 22 2 5 ++ 0.0893874175 a 1306 1 22 2 6 ++ 0.1011569648 a 1307 1 22 2 7 ++ -0.1291163654 a 1308 1 22 2 8 ++ -0.4148799030 a 1309 1 22 2 9 ++ -0.3969554545 a 1310 1 22 2 10 ++ 0.1002934132 a 1311 1 22 2 11 ++ -0.5139344230 a 1312 1 22 2 12 ++ -0.2427965921 a 1313 1 22 2 13 ++ 0.7723988146 a 1314 1 22 2 14 ++ -0.9431548929 a 1315 1 22 2 15 ++ 0.0276233590 a 1316 1 22 2 16 ++ -0.5070566190 a 1317 1 22 2 17 ++ -0.7254907095 a 1318 1 22 2 18 ++ 0.0746703133 a 1319 1 22 2 19 ++ -0.1270249948 a 1320 1 22 2 20 ++ -0.3968966152 a 1321 1 22 2 21 ++ 0.3846697275 a 1322 1 22 2 22 ++ 0.4361181716 a 1323 1 22 2 23 ++ -0.2851459447 a 1324 1 22 2 24 ++ -0.7077908948 a 1325 1 22 2 25 ++ -0.3409236443 a 1326 1 23 2 1 ++ -0.1198377385 a 1327 1 23 2 2 ++ -0.3598078150 a 1328 1 23 2 3 ++ 0.3200824247 a 1329 1 23 2 4 ++ 0.4829035341 a 1330 1 23 2 5 ++ -0.6011363962 a 1331 1 23 2 6 ++ -1.0848545894 a 1332 1 23 2 7 ++ -0.3741601801 a 1333 1 23 2 8 ++ 0.7781267608 a 1334 1 23 2 9 ++ 0.0243013976 a 1335 1 23 2 10 ++ -0.1210792009 a 1336 1 23 2 11 ++ -0.3629840971 a 1337 1 23 2 12 ++ -0.7036853247 a 1338 1 23 2 13 ++ 0.1490468608 a 1339 1 23 2 14 ++ 1.0704229680 a 1340 1 23 2 15 ++ -0.5397046980 a 1341 1 23 2 16 ++ 0.7668251746 a 1342 1 23 2 17 ++ -0.0508418490 a 1343 1 23 2 18 ++ 0.2758083032 a 1344 1 23 2 19 ++ 0.3306812174 a 1345 1 23 2 20 ++ 0.0071493281 a 1346 1 23 2 21 ++ 0.2964062551 a 1347 1 23 2 22 ++ -0.6024351255 a 1348 1 23 2 23 ++ -1.2517953336 a 1349 1 23 2 24 ++ -0.1264785194 a 1350 1 23 2 25 ++ -0.1435971932 a 1351 1 24 2 1 ++ 0.1092566501 a 1352 1 24 2 2 ++ 0.6876235645 a 1353 1 24 2 3 ++ -0.6474366853 a 1354 1 24 2 4 ++ 0.2911945762 a 1355 1 24 2 5 ++ -0.2236085897 a 1356 1 24 2 6 ++ 0.9660014634 a 1357 1 24 2 7 ++ -0.0103120199 a 1358 1 24 2 8 ++ 0.6553430759 a 1359 1 24 2 9 ++ -1.2057731715 a 1360 1 24 2 10 ++ -0.1080931244 a 1361 1 24 2 11 ++ -0.5622975704 a 1362 1 24 2 12 ++ 0.0120591416 a 1363 1 24 2 13 ++ 1.1487553111 a 1364 1 24 2 14 ++ -0.5177106230 a 1365 1 24 2 15 ++ -0.3899576917 a 1366 1 24 2 16 ++ 0.7904796538 a 1367 1 24 2 17 ++ -0.2587389367 a 1368 1 24 2 18 ++ -0.4151583040 a 1369 1 24 2 19 ++ 0.4005401371 a 1370 1 24 2 20 ++ -0.5009971248 a 1371 1 24 2 21 ++ 1.2969824334 a 1372 1 24 2 22 ++ 0.2828177948 a 1373 1 24 2 23 ++ 0.0226170407 a 1374 1 24 2 24 ++ -0.2939570886 a 1375 1 24 2 25 ++ -0.0364501947 a 1376 1 25 2 1 ++ -0.3124746469 a 1377 1 25 2 2 ++ -0.0911001383 a 1378 1 25 2 3 ++ 0.6461314621 a 1379 1 25 2 4 ++ 0.0158891035 a 1380 1 25 2 5 ++ -0.5845752231 a 1381 1 25 2 6 ++ -0.1428298207 a 1382 1 25 2 7 ++ 0.2628229342 a 1383 1 25 2 8 ++ 0.3612990703 a 1384 1 25 2 9 ++ -0.3340586442 a 1385 1 25 2 10 ++ -0.4929352502 a 1386 1 25 2 11 ++ -0.4006983336 a 1387 1 25 2 12 ++ 0.2213390092 a 1388 1 25 2 13 ++ 0.7860476727 a 1389 1 25 2 14 ++ -0.0578154170 a 1390 1 25 2 15 ++ -0.1019399485 a 1391 1 25 2 16 ++ 0.4659758451 a 1392 1 25 2 17 ++ -0.8611122072 a 1393 1 25 2 18 ++ -0.4946250532 a 1394 1 25 2 19 ++ -0.9314498370 a 1395 1 25 2 20 ++ 0.3973951766 a 1396 1 25 2 21 ++ 0.1515791739 a 1397 1 25 2 22 ++ -0.1968296890 a 1398 1 25 2 23 ++ -1.0363869373 a 1399 1 25 2 24 ++ -0.6468229951 a 1400 1 25 2 25 ++ -0.1763092635 b 1401 2 1 ++ -0.7621524272 b 1402 2 2 ++ 0.5675964973 b 1403 2 3 ++ 0.2812523188 b 1404 2 4 ++ -1.2731906777 b 1405 2 5 ++ -0.5120072557 b 1406 2 6 ++ -0.6016927187 b 1407 2 7 ++ -0.5413525588 b 1408 2 8 ++ -0.4388952877 b 1409 2 9 ++ 0.4691197676 b 1410 2 10 ++ 1.4293780428 b 1411 2 11 ++ 0.7949634944 b 1412 2 12 ++ -0.1510003557 b 1413 2 13 ++ -0.5634345945 b 1414 2 14 ++ -1.4000068197 b 1415 2 15 ++ 1.3740227580 b 1416 2 16 ++ 0.2090192782 b 1417 2 17 ++ 1.0257980357 b 1418 2 18 ++ 1.0321238670 b 1419 2 19 ++ 0.9867896198 b 1420 2 20 ++ -0.4739147575 b 1421 2 21 ++ -1.5305053560 b 1422 2 22 ++ -1.3077137778 b 1423 2 23 ++ 0.7106828608 b 1424 2 24 ++ 0.2155175549 b 1425 2 25 ++ 0.0807595152 a 1426 2 1 3 1 ++ -0.0159833111 a 1427 2 2 3 1 ++ 0.1306787658 a 1428 2 3 3 1 ++ 0.1374835598 a 1429 2 4 3 1 ++ -0.0013415305 a 1430 2 5 3 1 ++ -0.0736957587 a 1431 2 6 3 1 ++ 0.0681119159 a 1432 2 7 3 1 ++ -0.0093324867 a 1433 2 8 3 1 ++ -0.0240015765 a 1434 2 9 3 1 ++ -0.0752336026 a 1435 2 10 3 1 ++ -0.0692611141 a 1436 2 11 3 1 ++ -0.0808010387 a 1437 2 12 3 1 ++ -0.1740393457 a 1438 2 13 3 1 ++ 0.0639676031 a 1439 2 14 3 1 ++ 0.1589784658 a 1440 2 15 3 1 ++ 0.0432355392 a 1441 2 16 3 1 ++ 0.0070135735 a 1442 2 17 3 1 ++ 0.0131666890 a 1443 2 18 3 1 ++ 0.0573691989 a 1444 2 19 3 1 ++ 0.0451232415 a 1445 2 20 3 1 ++ -0.1403703320 a 1446 2 21 3 1 ++ 0.1825203948 a 1447 2 22 3 1 ++ 0.0232415967 a 1448 2 23 3 1 ++ 0.1600700404 a 1449 2 24 3 1 ++ 0.0644496051 a 1450 2 25 3 1 ++ -0.2938446474 b 1451 3 1 +diff --git a/examples/interface-LAMMPS/H2O_RPBE-D3_128mol_external/iceIh_128.data b/examples/interface-LAMMPS/H2O_RPBE-D3_128mol_external/iceIh_128.data +new file mode 100644 +index 0000000..4fe5feb +--- /dev/null ++++ b/examples/interface-LAMMPS/H2O_RPBE-D3_128mol_external/iceIh_128.data +@@ -0,0 +1,397 @@ ++Generated by ./convert_pgxyzinfo_lammpsdata.sh from iceIh_Cmc21.xyz, comment: ++ ++384 atoms ++ ++2 atom types ++ ++ 0.0000000000000000E+00 1.7969000000000001E+01 xlo xhi ++ 0.0000000000000000E+00 1.5561600000000000E+01 ylo yhi ++ 0.0000000000000000E+00 1.4671620000000001E+01 zlo zhi ++ 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 xy xz yz ++ ++Atoms ++ ++1 2 7.7574078122432866E-01 2.1919704683420500E+00 3.9845996089839000E+00 ++2 1 0.0000000000000000E+00 1.7442755219935400E+00 3.6679050000000002E+00 ++3 1 7.7574078122432866E-01 2.1919704683420500E+00 4.9345996089839002E+00 ++4 2 7.7574078122432866E-01 4.7860884683420490E+00 3.1669460898389978E-01 ++5 1 1.5514815624486591E+00 5.2337834146905600E+00 0.0000000000000000E+00 ++6 1 0.0000000000000000E+00 5.2337834146905600E+00 0.0000000000000000E+00 ++7 2 3.0218657812243297E+00 6.0823704683420496E+00 3.9845996089839000E+00 ++8 1 2.2461249999999993E+00 5.6346755219935396E+00 3.6679050000000002E+00 ++9 1 3.0218657812243297E+00 6.9780589366841044E+00 3.6679891737814803E+00 ++10 2 3.0218657812243297E+00 8.9568846834204940E-01 3.1669460898389978E-01 ++11 1 3.7976065624486592E+00 1.3433834146905594E+00 0.0000000000000000E+00 ++12 1 3.0218657812243297E+00 8.9568846834204940E-01 1.2666946089839000E+00 ++13 2 3.0218657812243297E+00 6.0823704683420496E+00 6.7355286089839002E+00 ++14 1 2.2461249999999993E+00 5.6346755219935396E+00 7.0522232179678008E+00 ++15 1 3.0218657812243297E+00 6.0823704683420496E+00 5.7855286089839000E+00 ++16 2 3.0218657812243297E+00 8.9568846834204940E-01 3.0676236089839000E+00 ++17 1 2.2461249999999993E+00 1.3433834146905594E+00 3.3843182179678002E+00 ++18 1 3.0218657812243297E+00 0.0000000000000000E+00 3.3842340441863201E+00 ++19 2 5.2679907812243290E+00 4.7860884683420490E+00 3.0676236089839000E+00 ++20 1 4.4922499999999994E+00 5.2337834146905600E+00 3.3843182179678002E+00 ++21 1 6.0437315624486594E+00 5.2337834146905600E+00 3.3843182179678002E+00 ++22 2 7.7574078122432866E-01 2.1919704683420500E+00 6.7355286089839002E+00 ++23 1 0.0000000000000000E+00 1.7442755219935400E+00 7.0522232179678008E+00 ++24 1 7.7574078122432866E-01 3.0876589366841092E+00 7.0521390441863172E+00 ++25 2 7.7574078122432866E-01 2.1919704683420500E+00 1.1320409608983901E+01 ++26 1 1.5514815624486591E+00 1.7442755219935400E+00 1.1003715000000000E+01 ++27 1 7.7574078122432866E-01 2.1919704683420500E+00 1.2270409608983901E+01 ++28 2 7.7574078122432866E-01 4.7860884683420490E+00 7.6525046089839002E+00 ++29 1 0.0000000000000000E+00 5.2337834146905600E+00 7.3358099999999995E+00 ++30 1 7.7574078122432866E-01 4.7860884683420490E+00 8.6025046089838995E+00 ++31 2 3.0218657812243297E+00 6.0823704683420496E+00 1.1320409608983901E+01 ++32 1 3.7976065624486592E+00 5.6346755219935396E+00 1.1003715000000000E+01 ++33 1 2.2461249999999993E+00 5.6346755219935396E+00 1.1003715000000000E+01 ++34 2 3.0218657812243297E+00 8.9568846834204940E-01 7.6525046089839002E+00 ++35 1 3.7976065624486592E+00 1.3433834146905594E+00 7.3358099999999995E+00 ++36 1 2.2461249999999993E+00 1.3433834146905594E+00 7.3358099999999995E+00 ++37 2 3.0218657812243297E+00 6.0823704683420496E+00 1.4071338608983901E+01 ++38 1 3.7976065624486592E+00 5.6346755219935396E+00 1.4388033217967800E+01 ++39 1 3.0218657812243297E+00 6.0823704683420496E+00 1.3121338608983901E+01 ++40 2 3.0218657812243297E+00 8.9568846834204940E-01 1.0403433608983899E+01 ++41 1 3.0218657812243297E+00 8.9568846834204940E-01 9.4534336089839002E+00 ++42 1 3.0218657812243297E+00 0.0000000000000000E+00 1.0720044044186320E+01 ++43 2 5.2679907812243290E+00 4.7860884683420490E+00 1.0403433608983899E+01 ++44 1 5.2679907812243290E+00 4.7860884683420490E+00 9.4534336089839002E+00 ++45 1 5.2679907812243290E+00 3.8903999999999894E+00 1.0720044044186320E+01 ++46 2 7.7574078122432866E-01 2.1919704683420500E+00 1.4071338608983901E+01 ++47 1 1.5514815624486591E+00 1.7442755219935400E+00 1.4388033217967800E+01 ++48 1 7.7574078122432866E-01 3.0876589366840994E+00 1.4387949044186321E+01 ++49 2 7.7574078122432866E-01 9.9727704683420502E+00 3.9845996089839000E+00 ++50 1 0.0000000000000000E+00 9.5250755219935392E+00 3.6679050000000002E+00 ++51 1 7.7574078122432866E-01 9.9727704683420502E+00 4.9345996089839002E+00 ++52 2 7.7574078122432866E-01 1.2566888468342050E+01 3.1669460898389978E-01 ++53 1 1.5514815624486591E+00 1.3014583414690559E+01 0.0000000000000000E+00 ++54 1 7.7574078122432866E-01 1.1671199999999999E+01 8.4173781480068044E-05 ++55 2 3.0218657812243297E+00 1.3863170468342050E+01 3.9845996089839000E+00 ++56 1 2.2461249999999993E+00 1.3415475521993539E+01 3.6679050000000002E+00 ++57 1 3.0218657812243297E+00 1.3863170468342050E+01 4.9345996089839002E+00 ++58 2 3.0218657812243297E+00 8.6764884683420505E+00 3.1669460898389978E-01 ++59 1 3.0218657812243297E+00 8.6764884683420505E+00 1.2666946089839000E+00 ++60 1 3.0218657812243297E+00 7.7807999999999957E+00 8.4173781480068044E-05 ++61 2 3.0218657812243297E+00 1.3863170468342050E+01 6.7355286089839002E+00 ++62 1 3.7976065624486592E+00 1.3415475521993539E+01 7.0522232179678008E+00 ++63 1 3.0218657812243297E+00 1.4758858936684099E+01 7.0521390441863172E+00 ++64 2 3.0218657812243297E+00 8.6764884683420505E+00 3.0676236089839000E+00 ++65 1 3.7976065624486592E+00 9.1241834146905596E+00 3.3843182179678002E+00 ++66 1 2.2461249999999993E+00 9.1241834146905596E+00 3.3843182179678002E+00 ++67 2 5.2679907812243290E+00 1.2566888468342050E+01 3.0676236089839000E+00 ++68 1 4.4922499999999994E+00 1.3014583414690559E+01 3.3843182179678002E+00 ++69 1 6.0437315624486594E+00 1.3014583414690559E+01 3.3843182179678002E+00 ++70 2 7.7574078122432866E-01 9.9727704683420502E+00 6.7355286089839002E+00 ++71 1 1.5514815624486591E+00 9.5250755219935392E+00 7.0522232179678008E+00 ++72 1 0.0000000000000000E+00 9.5250755219935392E+00 7.0522232179678008E+00 ++73 2 7.7574078122432866E-01 9.9727704683420502E+00 1.1320409608983901E+01 ++74 1 1.5514815624486591E+00 9.5250755219935392E+00 1.1003715000000000E+01 ++75 1 7.7574078122432866E-01 1.0868458936684110E+01 1.1003799173781481E+01 ++76 2 7.7574078122432866E-01 1.2566888468342050E+01 7.6525046089839002E+00 ++77 1 1.5514815624486591E+00 1.3014583414690559E+01 7.3358099999999995E+00 ++78 1 7.7574078122432866E-01 1.1671199999999990E+01 7.3358941737814831E+00 ++79 2 3.0218657812243297E+00 1.3863170468342050E+01 1.1320409608983901E+01 ++80 1 2.2461249999999993E+00 1.3415475521993539E+01 1.1003715000000000E+01 ++81 1 3.0218657812243297E+00 1.3863170468342050E+01 1.2270409608983901E+01 ++82 2 3.0218657812243297E+00 8.6764884683420505E+00 7.6525046089839002E+00 ++83 1 3.0218657812243297E+00 8.6764884683420505E+00 8.6025046089838995E+00 ++84 1 3.0218657812243297E+00 7.7807999999999948E+00 7.3358941737814831E+00 ++85 2 3.0218657812243297E+00 1.3863170468342050E+01 1.4071338608983901E+01 ++86 1 3.7976065624486592E+00 1.3415475521993539E+01 1.4388033217967800E+01 ++87 1 3.0218657812243297E+00 1.4758858936684099E+01 1.4387949044186321E+01 ++88 2 3.0218657812243297E+00 8.6764884683420505E+00 1.0403433608983899E+01 ++89 1 3.7976065624486592E+00 9.1241834146905596E+00 1.0720128217967801E+01 ++90 1 3.0218657812243297E+00 7.7807999999999948E+00 1.0720044044186320E+01 ++91 2 5.2679907812243290E+00 1.2566888468342050E+01 1.0403433608983899E+01 ++92 1 4.4922499999999994E+00 1.3014583414690559E+01 1.0720128217967801E+01 ++93 1 5.2679907812243290E+00 1.2566888468342050E+01 9.4534336089839002E+00 ++94 2 7.7574078122432866E-01 9.9727704683420502E+00 1.4071338608983901E+01 ++95 1 1.5514815624486591E+00 9.5250755219935392E+00 1.4388033217967800E+01 ++96 1 7.7574078122432866E-01 9.9727704683420502E+00 1.3121338608983901E+01 ++97 2 5.2679907812243290E+00 2.1919704683420500E+00 3.9845996089839000E+00 ++98 1 4.4922499999999994E+00 1.7442755219935400E+00 3.6679050000000002E+00 ++99 1 5.2679907812243290E+00 3.0876589366841092E+00 3.6679891737814803E+00 ++100 2 5.2679907812243290E+00 4.7860884683420490E+00 3.1669460898389978E-01 ++101 1 6.0437315624486594E+00 5.2337834146905600E+00 0.0000000000000000E+00 ++102 1 5.2679907812243290E+00 4.7860884683420490E+00 1.2666946089839000E+00 ++103 2 7.5141157812243291E+00 6.0823704683420496E+00 3.9845996089839000E+00 ++104 1 8.2898565624486587E+00 5.6346755219935396E+00 3.6679050000000002E+00 ++105 1 7.5141157812243291E+00 6.9780589366841044E+00 3.6679891737814803E+00 ++106 2 7.5141157812243291E+00 8.9568846834204940E-01 3.1669460898389978E-01 ++107 1 8.2898565624486587E+00 1.3433834146905594E+00 0.0000000000000000E+00 ++108 1 7.5141157812243291E+00 0.0000000000000000E+00 8.4173781480068044E-05 ++109 2 7.5141157812243291E+00 6.0823704683420496E+00 6.7355286089839002E+00 ++110 1 8.2898565624486587E+00 5.6346755219935396E+00 7.0522232179678008E+00 ++111 1 7.5141157812243291E+00 6.0823704683420496E+00 5.7855286089839000E+00 ++112 2 7.5141157812243291E+00 8.9568846834204940E-01 3.0676236089839000E+00 ++113 1 6.7383749999999996E+00 1.3433834146905594E+00 3.3843182179678002E+00 ++114 1 7.5141157812243291E+00 8.9568846834204940E-01 2.1176236089838998E+00 ++115 2 9.7602407812243293E+00 4.7860884683420490E+00 3.0676236089839000E+00 ++116 1 9.7602407812243293E+00 4.7860884683420490E+00 2.1176236089838998E+00 ++117 1 9.7602407812243293E+00 3.8903999999999894E+00 3.3842340441863201E+00 ++118 2 5.2679907812243290E+00 2.1919704683420500E+00 6.7355286089839002E+00 ++119 1 5.2679907812243290E+00 2.1919704683420500E+00 5.7855286089839000E+00 ++120 1 5.2679907812243290E+00 3.0876589366841092E+00 7.0521390441863172E+00 ++121 2 5.2679907812243290E+00 2.1919704683420500E+00 1.1320409608983901E+01 ++122 1 4.4922499999999994E+00 1.7442755219935400E+00 1.1003715000000000E+01 ++123 1 5.2679907812243290E+00 2.1919704683420500E+00 1.2270409608983901E+01 ++124 2 5.2679907812243290E+00 4.7860884683420490E+00 7.6525046089839002E+00 ++125 1 4.4922499999999994E+00 5.2337834146905600E+00 7.3358099999999995E+00 ++126 1 6.0437315624486594E+00 5.2337834146905600E+00 7.3358099999999995E+00 ++127 2 7.5141157812243291E+00 6.0823704683420496E+00 1.1320409608983901E+01 ++128 1 6.7383749999999996E+00 5.6346755219935396E+00 1.1003715000000000E+01 ++129 1 7.5141157812243291E+00 6.0823704683420496E+00 1.2270409608983901E+01 ++130 2 7.5141157812243291E+00 8.9568846834204940E-01 7.6525046089839002E+00 ++131 1 6.7383749999999996E+00 1.3433834146905594E+00 7.3358099999999995E+00 ++132 1 8.2898565624486587E+00 1.3433834146905594E+00 7.3358099999999995E+00 ++133 2 7.5141157812243291E+00 6.0823704683420496E+00 1.4071338608983901E+01 ++134 1 8.2898565624486587E+00 5.6346755219935396E+00 1.4388033217967800E+01 ++135 1 7.5141157812243291E+00 6.9780589366841035E+00 1.4387949044186321E+01 ++136 2 7.5141157812243291E+00 8.9568846834204940E-01 1.0403433608983899E+01 ++137 1 6.7383749999999996E+00 1.3433834146905594E+00 1.0720128217967801E+01 ++138 1 7.5141157812243291E+00 8.9568846834204940E-01 9.4534336089839002E+00 ++139 2 9.7602407812243293E+00 4.7860884683420490E+00 1.0403433608983899E+01 ++140 1 8.9844999999999953E+00 5.2337834146905600E+00 1.0720128217967801E+01 ++141 1 1.0535981562448663E+01 5.2337834146905600E+00 1.0720128217967801E+01 ++142 2 5.2679907812243290E+00 2.1919704683420500E+00 1.4071338608983901E+01 ++143 1 6.0437315624486594E+00 1.7442755219935400E+00 1.4388033217967800E+01 ++144 1 5.2679907812243290E+00 3.0876589366840994E+00 1.4387949044186321E+01 ++145 2 5.2679907812243290E+00 9.9727704683420502E+00 3.9845996089839000E+00 ++146 1 5.2679907812243290E+00 9.9727704683420502E+00 4.9345996089839002E+00 ++147 1 5.2679907812243290E+00 1.0868458936684110E+01 3.6679891737814803E+00 ++148 2 5.2679907812243290E+00 1.2566888468342050E+01 3.1669460898389978E-01 ++149 1 5.2679907812243290E+00 1.2566888468342050E+01 1.2666946089839000E+00 ++150 1 5.2679907812243290E+00 1.1671199999999999E+01 8.4173781480068044E-05 ++151 2 7.5141157812243291E+00 1.3863170468342050E+01 3.9845996089839000E+00 ++152 1 7.5141157812243291E+00 1.3863170468342050E+01 4.9345996089839002E+00 ++153 1 7.5141157812243291E+00 1.4758858936684099E+01 3.6679891737814803E+00 ++154 2 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1.3476749999999999E+01 1.7442755219935400E+00 1.4388033217967800E+01 ++337 2 1.4252490781224330E+01 9.9727704683420502E+00 3.9845996089839000E+00 ++338 1 1.3476749999999999E+01 9.5250755219935392E+00 3.6679050000000002E+00 ++339 1 1.4252490781224330E+01 9.9727704683420502E+00 4.9345996089839002E+00 ++340 2 1.4252490781224330E+01 1.2566888468342050E+01 3.1669460898389978E-01 ++341 1 1.4252490781224330E+01 1.2566888468342050E+01 1.2666946089839000E+00 ++342 1 1.4252490781224330E+01 1.1671199999999999E+01 8.4173781480068044E-05 ++343 2 1.6498615781224331E+01 1.3863170468342050E+01 3.9845996089839000E+00 ++344 1 1.7274356562448659E+01 1.3415475521993539E+01 3.6679050000000002E+00 ++345 1 1.6498615781224331E+01 1.4758858936684099E+01 3.6679891737814803E+00 ++346 2 1.6498615781224331E+01 8.6764884683420505E+00 3.1669460898389978E-01 ++347 1 1.7274356562448659E+01 9.1241834146905596E+00 0.0000000000000000E+00 ++348 1 1.6498615781224331E+01 8.6764884683420505E+00 1.2666946089839000E+00 ++349 2 1.6498615781224331E+01 1.3863170468342050E+01 6.7355286089839002E+00 ++350 1 1.7274356562448659E+01 1.3415475521993539E+01 7.0522232179678008E+00 ++351 1 1.6498615781224331E+01 1.3863170468342050E+01 5.7855286089839000E+00 ++352 2 1.6498615781224331E+01 8.6764884683420505E+00 3.0676236089839000E+00 ++353 1 1.5722874999999998E+01 9.1241834146905596E+00 3.3843182179678002E+00 ++354 1 1.6498615781224331E+01 7.7807999999999948E+00 3.3842340441863201E+00 ++355 2 1.8744740781224330E+01 1.2566888468342050E+01 3.0676236089839000E+00 ++356 1 1.8744740781224330E+01 1.2566888468342050E+01 2.1176236089838998E+00 ++357 1 1.8744740781224330E+01 1.1671199999999990E+01 3.3842340441863201E+00 ++358 2 1.4252490781224330E+01 9.9727704683420502E+00 6.7355286089839002E+00 ++359 1 1.3476749999999999E+01 9.5250755219935392E+00 7.0522232179678008E+00 ++360 1 1.4252490781224330E+01 1.0868458936684110E+01 7.0521390441863172E+00 ++361 2 1.4252490781224330E+01 9.9727704683420502E+00 1.1320409608983901E+01 ++362 1 1.4252490781224330E+01 9.9727704683420502E+00 1.2270409608983901E+01 ++363 1 1.4252490781224330E+01 1.0868458936684110E+01 1.1003799173781481E+01 ++364 2 1.4252490781224330E+01 1.2566888468342050E+01 7.6525046089839002E+00 ++365 1 1.5028231562448660E+01 1.3014583414690559E+01 7.3358099999999995E+00 ++366 1 1.4252490781224330E+01 1.2566888468342050E+01 8.6025046089838995E+00 ++367 2 1.6498615781224331E+01 1.3863170468342050E+01 1.1320409608983901E+01 ++368 1 1.6498615781224331E+01 1.3863170468342050E+01 1.2270409608983901E+01 ++369 1 1.6498615781224331E+01 1.4758858936684099E+01 1.1003799173781481E+01 ++370 2 1.6498615781224331E+01 8.6764884683420505E+00 7.6525046089839002E+00 ++371 1 1.5722874999999998E+01 9.1241834146905596E+00 7.3358099999999995E+00 ++372 1 1.6498615781224331E+01 8.6764884683420505E+00 8.6025046089838995E+00 ++373 2 1.6498615781224331E+01 1.3863170468342050E+01 1.4071338608983901E+01 ++374 1 1.5722874999999998E+01 1.3415475521993539E+01 1.4388033217967800E+01 ++375 1 1.7274356562448659E+01 1.3415475521993539E+01 1.4388033217967800E+01 ++376 2 1.6498615781224331E+01 8.6764884683420505E+00 1.0403433608983899E+01 ++377 1 1.5722874999999998E+01 9.1241834146905596E+00 1.0720128217967801E+01 ++378 1 1.7274356562448659E+01 9.1241834146905596E+00 1.0720128217967801E+01 ++379 2 1.8744740781224330E+01 1.2566888468342050E+01 1.0403433608983899E+01 ++380 1 1.7969000000000001E+01 1.3014583414690559E+01 1.0720128217967801E+01 ++381 1 1.8744740781224330E+01 1.2566888468342050E+01 9.4534336089839002E+00 ++382 2 1.4252490781224330E+01 9.9727704683420502E+00 1.4071338608983901E+01 ++383 1 1.5028231562448660E+01 9.5250755219935392E+00 1.4388033217967800E+01 ++384 1 1.3476749999999999E+01 9.5250755219935392E+00 1.4388033217967800E+01 +diff --git a/examples/interface-LAMMPS/H2O_RPBE-D3_128mol_external/md.lmp b/examples/interface-LAMMPS/H2O_RPBE-D3_128mol_external/md.lmp +new file mode 100644 +index 0000000..4db5f9e +--- /dev/null ++++ b/examples/interface-LAMMPS/H2O_RPBE-D3_128mol_external/md.lmp +@@ -0,0 +1,49 @@ ++############################################################################### ++# MD simulation for NN water ++############################################################################### ++ ++############################################################################### ++# VARIABLES ++############################################################################### ++clear ++# Configuration files ++variable cfgFile string "iceIh_128.data" ++# Timesteps ++variable numSteps equal 5 ++variable dt equal 0.0005 ++# NN ++variable nnpCutoff equal 6.36 ++variable nnpDir string "nnp-data" ++# Masses ++variable mass_H equal 1.00794 ++variable mass_O equal 15.9994 ++ ++############################################################################### ++# GENERAL SETUP ++############################################################################### ++units metal ++boundary p p p ++atom_style atomic ++read_data ${cfgFile} ++mass 1 ${mass_H} ++mass 2 ${mass_O} ++timestep ${dt} ++thermo 1 ++ ++############################################################################### ++# NN ++############################################################################### ++#pair_style nnp/external "H O" dir ${nnpDir} command "nnp-predict 0" cflength 1.8897261328 cfenergy 0.0367493254 ++pair_style nnp/external "H O" dir ${nnpDir} command "RuNNer.serial.x" cflength 1.8897261328 cfenergy 0.0367493254 ++pair_coeff * * ${nnpCutoff} ++ ++############################################################################### ++# INTEGRATOR ++############################################################################### ++fix INT all nve ++dump 1 all atom 1 traj.dump ++ ++############################################################################### ++# SIMULATION ++############################################################################### ++run ${numSteps} +diff --git a/examples/interface-LAMMPS/H2O_RPBE-D3_128mol_external/nnp-data/input.nn b/examples/interface-LAMMPS/H2O_RPBE-D3_128mol_external/nnp-data/input.nn +new file mode 100755 +index 0000000..5f1ce2e +--- /dev/null ++++ b/examples/interface-LAMMPS/H2O_RPBE-D3_128mol_external/nnp-data/input.nn +@@ -0,0 +1,293 @@ ++## ############################################################# ++### This is the input file for RuNNer (version 0_44 and upwards) ++### ############################################################# ++### General remarks: ++### - commands can be switched off by using the # character at the BEGINNING of the line ++### - the input file can be structured by blank lines and comment lines ++### - the order of the keywords is arbitrary ++### - if keywords are missing, default values will be used and written to runner.out ++### - if mandatory keywords or keyword options are missing, RuNNer will stop with an error message ++ ++ ++######################################################################################################################## ++### general keywords ++######################################################################################################################## ++nn_type_short 1 # 1=Behler-Parrinello, 2=Pair NN ++runner_mode 3 # 1=calculate symmetry functions, 2=fitting mode, 3=predicition mode (mode) ++#debug_mode # debugging mode (ldebug) ++parallel_mode 1 # parallelization mode (not fully implemented yet) ++#detailed_timing # enable detailed timing (lfinetime)(not fully implemented) ++number_of_elements 2 # number of elements (nelem) MODE1+2+3+4 ++elements O H # specification of elements (element) MODE1+2+3+4 ++random_seed 10 # seed for initial random weight parameters and train/test splitting (iseed) MODE1+2 ++random_number_type 5 # 1=ran0, 2=ran1, 3=ran2, 4=ran3 ++remove_atom_energies # remove atomic energies before fitting (lremoveatomenergies) MODE1+2+3+4 ++atom_energy O -74.94518524 # free atom reference energy (atomic zora) ++atom_energy H -0.45890771 # free atom reference energy (atomic zora) ++energy_threshold 100.0d0 # energythreshold for fitting data in Ha per atom (fitethres) MODE1 ++bond_threshold 0.4d0 # threshold for the shortest bond in structure (rmin) MODE1+2+3 ++ ++######################################################################################################################## ++### NN structure of the short-range NN ++######################################################################################################################## ++use_short_nn # use NN for short range interactions (lshort) ++#global_output_nodes_short 1 # number of output nodes (nodes_short(num_layersshort)) ++global_hidden_layers_short 2 # number of hidden layers (num_layersshort-1) ++global_nodes_short 25 25 # number of nodes in hidden layers (nodes_short) ++global_activation_short t t l # activation functions (actfunc_short) ++ ++#element_hidden_layers_short H 0 # set number of hidden layers for element ++#element_hidden_layers_short Zn 1 # set number of hidden layers for element ++#element_hidden_layers_short O 2 # set number of hidden layers for element ++#element_nodes_short O 1 9 # set number of nodes in hidden layer (order: element layer nodes) ++#element_nodes_short O 2 8 # set number of nodes in hidden layer (order: element layer nodes) ++#element_nodes_short Zn 1 7 # set number of nodes in hidden layer (order: element layer nodes) ++#element_nodes_short Zn 2 6 # set number of nodes in hidden layer (order: element layer nodes) ++#element_activation_short Zn 1 1 s # set activation function for node (order: element layer node function) ++ ++######################################################################################################################## ++### NN structure of the electrostatic NN ++######################################################################################################################## ++#use_electrostatic_nn # use NN for electrostatic interactions (lewald) ++#global_output_nodes_electrostatic 1 # number of output nodes (nodes_ewald(num_layersewald)) ++#global_hidden_layers_electrostatic 2 # number of hidden layers (num_layersewald-1) ++#global_nodes_electrostatic 60 60 # number of nodes in hidden layers (nodes_ewald) ++#global_activation_electrostatic t t l # activation functions (actfunc_ewald) ++#ewald_alpha 0.2 # alpha for Ewald summation (ewaldalpha)! recommended (alpha 0.2/kmax 10) or (alpha 0.5/kmax >20 ) ++#ewald_kmax 10 # parameter Kmax for Ewald summation (ewaldkmax) ++#ewald_cutoff 19.0 # Ewald cutoff (ewaldcutoff) ++ ++#element_nodes_electrostatic O 1 5 # set number of nodes in hidden layer (order: element layer nodes) ++#element_nodes_electrostatic O 2 4 # set number of nodes in hidden layer (order: element layer nodes) ++#element_nodes_electrostatic Zn 1 3 # set number of nodes in hidden layer (order: element layer nodes) ++#element_nodes_electrostatic Zn 2 2 # set number of nodes in hidden layer (order: element layer nodes) ++#element_activation_electrostatic Zn 1 1 s # set activation function for node (order: element layer node function) ++ ++######################################################################################################################## ++### symmetry function generation ( mode 1): ++######################################################################################################################## ++#use_atom_energies # use atomic energies for fitting (not implemented) (luseatomenergies) MODE1+2+3+4 ++use_atom_charges # use atomic charges for fitting(set always true!) (luseatomcharges) MODE1+2+3+4 ++test_fraction 0.1 # threshold for splitting between fitting and test set (splitthres) MODE1 ++#CAUTION: don't forget use_short_forces below (if you want to generate the training files for the forces) ++ ++######################################################################################################################## ++### symmetry function definitions (all modes): ++######################################################################################################################## ++# INFO: not yet implemented in this file ++# INFO: symfunction format: reference atom, type, neighbor element 1 (and neighbor element 2), symfunction parameters ++# ++# GLOBAL SYMMETRY FUNCTIONS FOR SHORT RANGE NN ++# SAMPLE TYPE 1: global_symfunction_short 1 2.0 ! type funccutoff ++# SAMPLE TYPE 2: global_symfunction_short 2 7.14214 0.0 11.338 ! type eta rshift funccutoff ++# SAMPLE TYPE 3: global_symfunction_short 3 0.03571 -1.0 16.0 7.55891 ! type eta lambda zeta funccutoff ++# SAMPLE TYPE 4: global_symfunction_short 4 7.14214 11.338 ! type eta funccutoff ++# SAMPLE TYPE 5: global_symfunction_short O 5 1.000 ! central_atom type eta ! CARTESIAN COORDINATES ++# SAMPLE TYPE 6: global_symfunction_short O 6 11.338 ! central_atom type funccutoff ! BOND LENGTH ++# ++# ELEMENT-SPECIFIC SYMMETRY FUNCTIONS FOR SHORT RANGE NN ++# SAMPLE TYPE 1: element_symfunction_short O 1 2.0 ! central_atom type funccutoff ++# SAMPLE TYPE 2: element_symfunction_short O 2 7.14214 0.0 11.338 ! central_atom type eta rshift funccutoff ++# SAMPLE TYPE 3: element_symfunction_short O 3 0.03571 -1.0 16.0 7.55891 ! central_atom type eta lambda zeta funccutoff ++# SAMPLE TYPE 4: element_symfunction_short O 4 7.14214 11.338 ! central_atom type eta funccutoff ++# SAMPLE TYPE 5: element_symfunction_short O 5 1.000 ! central_atom type eta ! CARTESIAN COORDINATES ++# SAMPLE TYPE 6: element_symfunction_short O 6 11.338 ! central_atom type funccutoff ! BOND LENGTH ++# ++# CUSTOMIZED SYMMETRY FUNCTIONS FOR SHORT RANGE NN ++# SAMPLE TYPE 1: symfunction_short O 1 O 2.0 ! central_atom type neighbor_atom funccutoff ++# SAMPLE TYPE 2: symfunction_short O 2 O 7.14214 0.0 11.338 ! central_atom type neighbor_atom eta rshift funccutoff ++# SAMPLE TYPE 3: symfunction_short O 3 Zn Zn 0.03571 -1.0 16.0 7.55891 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff ++# SAMPLE TYPE 4: symfunction_short O 4 O 7.14214 11.338 ! central_atom type neighbor_atom eta funccutoff ++# SAMPLE TYPE 5: symfunction_short O 5 1.000 ! central_atom type eta ! CARTESIAN COORDIATES ++# SAMPLE TYPE 6: symfunction_short O 6 O 11.338 ! central_atom type neighbor_atom funccutoff ! BOND LENGTH ++ ++cutoff_type 2 ++ ++# radial H H ++symfunction_short H 2 H 0.001 0.0 12.00 ! central_atom type neighbor_atom eta rshift funccutoff ++symfunction_short H 2 H 0.01 0.0 12.00 ! central_atom type neighbor_atom eta rshift funccutoff ++symfunction_short H 2 H 0.03 0.0 12.00 ! central_atom type neighbor_atom eta rshift funccutoff ++symfunction_short H 2 H 0.06 0.0 12.00 ! central_atom type neighbor_atom eta rshift funccutoff ++symfunction_short H 2 H 0.15 1.9 12.00 ! central_atom type neighbor_atom eta rshift funccutoff ++symfunction_short H 2 H 0.30 1.9 12.00 ! central_atom type neighbor_atom eta rshift funccutoff ++symfunction_short H 2 H 0.60 1.9 12.00 ! central_atom type neighbor_atom eta rshift funccutoff ++symfunction_short H 2 H 1.50 1.9 12.00 ! central_atom type neighbor_atom eta rshift funccutoff ++# ++# radial H O / O H ++symfunction_short H 2 O 0.001 0.0 12.00 ! central_atom type neighbor_atom eta rshift funccutoff ++symfunction_short H 2 O 0.01 0.0 12.00 ! central_atom type neighbor_atom eta rshift funccutoff ++symfunction_short H 2 O 0.03 0.0 12.00 ! central_atom type neighbor_atom eta rshift funccutoff ++symfunction_short H 2 O 0.06 0.0 12.00 ! central_atom type neighbor_atom eta rshift funccutoff ++symfunction_short H 2 O 0.15 0.9 12.00 ! central_atom type neighbor_atom eta rshift funccutoff ++symfunction_short H 2 O 0.30 0.9 12.00 ! central_atom type neighbor_atom eta rshift funccutoff ++symfunction_short H 2 O 0.60 0.9 12.00 ! central_atom type neighbor_atom eta rshift funccutoff ++symfunction_short H 2 O 1.50 0.9 12.00 ! central_atom type neighbor_atom eta rshift funccutoff ++# ++symfunction_short O 2 H 0.001 0.0 12.00 ! central_atom type neighbor_atom eta rshift funccutoff ++symfunction_short O 2 H 0.01 0.0 12.00 ! central_atom type neighbor_atom eta rshift funccutoff ++symfunction_short O 2 H 0.03 0.0 12.00 ! central_atom type neighbor_atom eta rshift funccutoff ++symfunction_short O 2 H 0.06 0.0 12.00 ! central_atom type neighbor_atom eta rshift funccutoff ++symfunction_short O 2 H 0.15 0.9 12.00 ! central_atom type neighbor_atom eta rshift funccutoff ++symfunction_short O 2 H 0.30 0.9 12.00 ! central_atom type neighbor_atom eta rshift funccutoff ++symfunction_short O 2 H 0.60 0.9 12.00 ! central_atom type neighbor_atom eta rshift funccutoff ++symfunction_short O 2 H 1.50 0.9 12.00 ! central_atom type neighbor_atom eta rshift funccutoff ++# ++# radial O O ++symfunction_short O 2 O 0.001 0.0 12.00 ! central_atom type neighbor_atom eta rshift funccutoff ++symfunction_short O 2 O 0.01 0.0 12.00 ! central_atom type neighbor_atom eta rshift funccutoff ++symfunction_short O 2 O 0.03 0.0 12.00 ! central_atom type neighbor_atom eta rshift funccutoff ++symfunction_short O 2 O 0.06 0.0 12.00 ! central_atom type neighbor_atom eta rshift funccutoff ++symfunction_short O 2 O 0.15 4.0 12.00 ! central_atom type neighbor_atom eta rshift funccutoff ++symfunction_short O 2 O 0.30 4.0 12.00 ! central_atom type neighbor_atom eta rshift funccutoff ++symfunction_short O 2 O 0.60 4.0 12.00 ! central_atom type neighbor_atom eta rshift funccutoff ++symfunction_short O 2 O 1.50 4.0 12.00 ! central_atom type neighbor_atom eta rshift funccutoff ++# ++# angular ++symfunction_short H 3 O H 0.2 1.0 1.0 12.00000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff ++ ++symfunction_short O 3 H H 0.07 1.0 1.0 12.00000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff ++symfunction_short H 3 O H 0.07 1.0 1.0 12.00000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff ++symfunction_short O 3 H H 0.07 -1.0 1.0 12.00000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff ++symfunction_short H 3 O H 0.07 -1.0 1.0 12.00000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff ++ ++symfunction_short O 3 H H 0.03 1.0 1.0 12.00000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff ++symfunction_short H 3 O H 0.03 1.0 1.0 12.00000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff ++symfunction_short O 3 H H 0.03 -1.0 1.0 12.00000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff ++symfunction_short H 3 O H 0.03 -1.0 1.0 12.00000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff ++ ++symfunction_short O 3 H H 0.01 1.0 4.0 12.00000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff ++symfunction_short H 3 O H 0.01 1.0 4.0 12.00000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff ++symfunction_short O 3 H H 0.01 -1.0 4.0 12.00000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff ++symfunction_short H 3 O H 0.01 -1.0 4.0 12.00000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff ++ ++symfunction_short O 3 O H 0.03 1.0 1.0 12.00000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff ++symfunction_short O 3 O H 0.03 -1.0 1.0 12.00000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff ++symfunction_short O 3 O H 0.001 1.0 4.0 12.00000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff ++symfunction_short O 3 O H 0.001 -1.0 4.0 12.00000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff ++ ++symfunction_short H 3 O O 0.03 1.0 1.0 12.00000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff ++symfunction_short H 3 O O 0.03 -1.0 1.0 12.00000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff ++symfunction_short H 3 O O 0.001 1.0 4.0 12.00000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff ++symfunction_short H 3 O O 0.001 -1.0 4.0 12.00000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff ++ ++symfunction_short O 3 O O 0.03 1.0 1.0 12.00000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff ++symfunction_short O 3 O O 0.03 -1.0 1.0 12.00000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff ++symfunction_short O 3 O O 0.001 1.0 4.0 12.00000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff ++symfunction_short O 3 O O 0.001 -1.0 4.0 12.00000 ! central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff ++ ++ ++# ++# SYMMETRY FUNCTIONS FOR ELECTROSTATIC NN HAVE THE SAME FORMAT, BUT REPLACE "short" by "electrostatic" ++ ++######################################################################################################################## ++### fitting (mode 2):general inputs for short range AND electrostatic part: ++######################################################################################################################## ++epochs 100 # number of epochs (nepochs) MODE2 ++points_in_memory 500 # max number of structures in memory (nblock) MODE2 ++mix_all_points # training with random order of points (lrandomtrain) MODE2 ++#save_kalman_matrices # save Kalman filter matrices (lsavekalman) MODE2 ++#read_kalman_matrices # restart using old Kalman filter matrices (lrestkalman) MODE2 ++scale_symmetry_functions # scale symmetry functions (lscalesym) MODE2+3+4 ++center_symmetry_functions # remove center of mass of structure function values (lcentersym) MODE2+3+4 ++#fix_weights # fix some weights (lfixweights) MODE2 ++#growth_mode 11 6 # growth mode (lgrowth,ngrowth,growthstep) MODE2 ++#use_damping 0.00001d0 # use weight decay (ldampw,dampw) MODE2 ++#pdate_single_element 8 # do weight update just for one element (lupdatebyelement,elemupdate) MODE2 ++fitting_unit eV # unit for error output in mode 2 (eV or Ha) ++#joint_energy_force_update # for each atom do one update for energy and averaged forces together (not yet working well) ++ ++######################################################################################################################## ++### fitting options ( mode 2): short range part only: ++######################################################################################################################## ++optmode_short_energy 1 # optimization mode short range energies(optmodee, 1=Kalman filter, 2=conjugate gradient, 3=steepest descent) ++optmode_short_force 1 # optimization mode short range forces (optmodef, 1=Kalman filter, 2=conjugate gradient, 3=steepest descent) ++short_energy_error_threshold 0.8 # threshold of adaptive Kalman filter short E (kalmanthreshold) MODE2 ++short_force_error_threshold 0.8 # threshold of adaptive Kalman filter short F (kalmanthresholdf) MODE2 ++kalman_lambda_short 0.98000 # Kalman parameter short E/F (kalmanlambda) MODE2 ++kalman_nue_short 0.99870 # Kalman parameter short E/F (kalmannue) MODE2 ++#steepest_descent_step_energy_short 0.01d0 # step size for steepest descent energy (steepeststepe) MODE2 ++#steepest_descent_step_force_short 0.01d0 # step size for steepest descent force (steepeststepf) MODE2 ++#use_old_weights_short # restart fitting with old weight parameters for short (luseoldweightsshort) MODE2 ++#update_worst_short_energies 0.1d0 # percentage of the worst energies used for update (worste) MODE2 ++#update_worst_short_forces 0.1d0 # percentage of the worst forces used for update (worstf) MODE2 ++force_update_scaling -1.0d0 # scaling factor for the force update (negative value means automatic scaling) (scalefactorf) MODE2 ++#short_energy_group 1 # group energies for update (nenergygroup) MODE2 ++#short_energy_fraction 1.00 # percentage of energies used for fitting 100%=1.0 (energyrnd) MODE2 ++short_force_group 1 # group forces for update (nforcegroup) MODE2 ++short_force_fraction 0.05 # percentage of forces used for fitting 100%=1.0 (forcernd) MODE2 ++use_short_forces # use forces for fitting (luseforces) MODE2 ++#weight_constraint H all fixed # "all" switch ++#weight_constraint O interlayer 1 2 free # "interlayer" layer1 layer2 switch ++#weight_constraint Zn bias 1 2 free # "bias layer" node switch ++#weight_constraint Zn weight 1 3 2 3 free # "weight" layer1 node1 layer2 node2 switch ++#weight_constraint Zn node 1 1 free # "node" layer node switch ++weights_min -1.0 # minimum value for initial random short range weights ++weights_max 1.0 # maximum value for initial random short range weights ++precondition_weights # precondition initial weights (lprecond) ++#normalize_nodes # normalize input of nodes ++repeated_energy_update # calculate error of ++nguyen_widrow_weights_short # initialize short ++ ++ ++######################################################################################################################## ++### fitting ( mode 2): electrostatic part only: ++######################################################################################################################## ++#optmode_charge 1 # optimization mode atomic charges (optmodeq, 1=Kalman filter, 2=conjugate gradient, 3=steepest descent) ++#charge_error_threshold 1.0 # threshold of adaptive Kalman filter charge (kalmanthresholde) MODE2 ++#kalman_lambda_charge 0.98000 # Kalman parameter charge (kalmanlambdae) MODE2 ++#kalman_nue_charge 0.99870 # Kalman parameter charge (kalmannuee) MODE2 ++#steepest_descent_step_charge 0.01d0 # step size for steepest descent charge (steepeststepq) MODE2 ++#use_old_weights_charge # restart fitting with old weight parameters for charge(luseoldweightscharge) MODE2 ++#update_worst_charges 0.1d0 # percentage of the worst charges used for update (worstq) MODE2 ++#charge_group 20 # group charges for update (nchargegroup) MODE2 ++#charge_fraction 1.00 # percentage of charges used for fitting 100%=1.0 (chargernd) MODE2 ++#weighte_constraint O all fixed # "all" switch ++#weighte_constraint O interlayer 1 2 free # "interlayer" layer1 layer2 switch ++#weighte_constraint Zn bias 1 2 free # "bias layer" node switch ++#weighte_constraint Zn weight 1 3 2 3 free # "weight" layer1 node1 layer2 node2 switch ++#weighte_constraint Zn node 2 1 free # "node" layer node switch ++#precondition_weights # precondition initial weights (lprecond) ++#nguyen_widrow_weights_ewald # initialize short ++#weightse_min -1.0 # minimum value for initial random charge weights ++#weightse_max 1.0 # maximum value for initial random charge weights ++ ++######################################################################################################################## ++### options for charge constraint in mode 2 (not tested! not parallel!) ++######################################################################################################################## ++#use_charge_constraint # use total charge constraint (lchargeconstraint) MODE2 ++#total_charge_error_threshold 0.0000001 # threshold of adaptive Kalman filter charge constraint(kalmanthresholdc) MODE2 ++#kalman_lambda_charge_constraint 0.98000 # Kalman parameter charge constraint (kalmanlambdac) MODE2 ++#kalman_nue_charge_constraint 0.99870 # Kalman parameter charge constraint (kalmannuec) MODE2 ++ ++######################################################################################################################## ++### output options for mode 2 (fitting): ++######################################################################################################################## ++#write_weights_epoch 1 # write set of weight parameters every ith epoch (iwriteweight) MODE2 ++#write_temporary_weights # write temporary weights each data block (lwritetmpweights) MODE2 ++#write_trainpoints # write trainpoints.out and testpoints.out files (lwritetrainpoints) MODE2 ++#write_traincharges # write traincharges.out and testcharges.out files (lwritetraincharges) MODE2 ++#write_trainforces # write trainforces.out and testforces.out files (lwritetrainforces) MODE2 ++ ++######################################################################################################################## ++### output options for mode 3 (prediction): ++######################################################################################################################## ++calculate_forces # calculate forces (ldoforces) MODE3 ++#calculate_stress # calculate stress (ldostress)(not fully implemented) MODE3 ++#write_pdb # write predicted structure in pdb format (lwritepdb) MODE3 ++#write_xyz # write predicted structure in xyz format (lwritexyz) MODE3 ++#write_pov # write predicted structure in pov format (lwritepov) MODE3 ++#write_pwscf # write predicted structure in pwscf format (lwritepw) MODE3 ++ ++######################################################################################################################## ++### output options for debug.out file ++######################################################################################################################## ++#print_all_short_weights ++#print_all_electrostatic_weights ++ ++######################################################################################################################## ++### options for mode 4 (not yet working) ++######################################################################################################################## ++#symfunction_check_threshold 0.001d0 # threshold for symmetry function check (symthres) MODE4 ++#charge_check_threshold 0.0002d0 # threshold for atomic charge check (chargethres) MODE4 ++#force_check_threshold 0.0003d0 # threshold for atomic force check (forcethres) MODE4 ++#energy_check_threshold 0.0004d0 # threshold for atomic energy check (energythres)(not yet implemented) MODE4 +diff --git a/examples/interface-LAMMPS/H2O_RPBE-D3_128mol_external/nnp-data/runner.out b/examples/interface-LAMMPS/H2O_RPBE-D3_128mol_external/nnp-data/runner.out +new file mode 100644 +index 0000000..c315f6b +--- /dev/null ++++ b/examples/interface-LAMMPS/H2O_RPBE-D3_128mol_external/nnp-data/runner.out +@@ -0,0 +1,763 @@ ++ ------------------------------------------------------------- ++ ---------------------- Welcome to the ----------------------- ++ Ruhr-University Neural Network Energy Representation - RuNNer ++ ----------------- RuNNer version 2011-09-08 ----------------- ++ ----------------- (c) Dr. Joerg Behler ----------------- ++ ------------ Lehrstuhl fuer Theoretische Chemie ----------- ++ ------------ Ruhr-Universitaet Bochum ----------- ++ ------------ 44780 Bochum, Germany ----------- ++ ------------------------------------------------------------- ++ ------------------------------------------------------------- ++ When using RuNNer, please cite the following papers: ++ ------------------------------------------------------------- ++ For general high-dimensional NNs: ++ J. Behler and M. Parrinello, Phys. Rev. Lett. 98, 146401 (2007). ++ J. Behler, J. Chem. Phys. 134, 074106 (2011). ++ ------------------------------------------------------------- ++ For high-dimensional NNs including electrostatics: ++ N. Artrith, T. Morawietz, and J. Behler, Phys. Rev. B 83, 153101 (2011). ++ ------------------------------------------------------------- ++ Reviews on NN potentials: ++ C.M. Handley, and P.L.A. Popelier, J. Phys. Chem. A 114, 3371 (2010). ++ J. Behler, Phys. Chem. Chem. Phys. 13, 17930 (2011). ++ ------------------------------------------------------------- ++ General job information: ++ ------------------------------------------------------------- ++ Executing host : tmorawie-Aspire-T3-7 ++ User name : ++ Starting date : 1.10.2017 ++ Starting time : 21 h 48 min ++ Working directory : ++ ------------------------------------------------------------- ++ Information on this RuNNer executable: ++ ------------------------------------------------------------- ++ Serial run requested ++ ------------------------------------------------------------- ++ Reading control parameters from input.nn ++ ============================================================= ++ ------------------------------------------------------------- ++ ============================================================= ++ General input parameters: ++ ------------------------------------------------------------- ++ Short range NN is on ++ Electrostatic NN is off ++ NNTB is off ++ ------------------------------------------------------------- ++ RuNNer nn_type_short 1 ++ RuNNer is started in mode for fitting (2) ++ debugging mode is F ++ parallelization mode 1 ++ enable detailed time measurement F ++ enable detailed time measurement at epoch level F ++ silent mode F ++ force check F ++ number of elements 2 ++ elements (sorted): ++ 1 H ++ 8 O ++ seed for random number generator 10 ++ random number generator type 1 ++ remove free atom reference energies T ++ shortest allowed bond in structure 0.400 ++ Cutoff_type for symmetry function is 2 ++ vdW_type is 0 ++ No vdW interactions included ++ ------------------------------------------------------------- ++ Short range NN specifications: ++ ------------------------------------------------------------- ++ global hidden layers short range NN 2 ++ global nodes hidden layers short NN 25 25 ++ global activation functions short ttl ++ ------------------------------------------------------------- ++ General fitting parameters: ++ ------------------------------------------------------------- ++ number of fitting epochs 100 ++ print date and time for each epoch F ++ number of data sets in memory 500 ++ Fitting mode 1 (online learning) selected ++ random training F ++ Randomly mixing all points in training set T ++ save Kalman filter data F ++ restart from old Kalman filter data F ++ rescale symmetry functions T ++ min value of scaled short range symmetry functions 0.000 ++ max value of scaled short range symmetry functions 1.000 ++ remove CMS from symmetry functions T ++ calculate symmetry function correlation F ++ weight analysis F ++ environment analysis F ++ find contradictions F ++ fix some weights F ++ using growth mode for fitting F ++ global fit of short and charge NN (not implemented) F ++ error unit for fitting eV ++ Reading formatted files ++ Writing formatted files ++ Resetting Kalman filter matrices each epoch F ++ Preconditioning of weights is switched on ++ ------------------------------------------------------------- ++ Fitting parameters short range part: ++ ------------------------------------------------------------- ++ using forces for fitting T ++ using Kalman filter optimization (1) for short range energy ++ using Kalman filter optimization (1) for short range forces ++ short energy error threshold 0.80000000 ++ short force error threshold 0.80000000 ++ Kalman lambda (short) 0.98000000 ++ Kalman nue (short) 0.99870000 ++ Kalman damp (short energy) 1.00000000 ++ Kalman damp (short force) 1.00000000 ++ restart fit with old weights (short) F ++ automatic scaling factor for force update selected ++ grouping energies in blocks of 1 ++ fraction of energies used for update 1.000 ++ grouping forces in blocks of 1 ++ fraction of forces used for update 0.050 ++ weights_min -1.000 ++ weights_max 1.000 ++ Using Nguyen Widrow weights for short range NN ++ Using repeated energy updates after each force update ++ max_energy 10000.000 ++ max force component used for fitting 10000.000 Ha/Bohr ++ noise energy threshold 0.00000000 Ha/atom ++ noise force threshold 0.00000000 Ha/Bohr ++ restart fit with old weights (charge) F ++ ------------------------------------------------------------- ++ Fitting output options: ++ ------------------------------------------------------------- ++ write weights in every epoch 1 ++ write temporary weights each epoch F ++ write trainpoints.out and testpoints.out F ++ write trainforces.out and testforces.out F ++ ============================================================= ++ Element pairs: 3 ++ pair 1 H H ++ pair 2 H O ++ pair 3 O O ++ ============================================================= ++ => short range NN weights type 1 H 1376 ++ => short range NN weights type 1 O 1451 ++ ------------------------------------------------------------- ++ atomic reference energies read from input.nn: ++ H -0.45890771 ++ O -74.94518524 ++ ------------------------------------------------------------- ++ ------------------------------------------------- ++ Atomic short range NN for element: H ++ architecture 27 25 25 1 ++ ------------------------------------------------- ++ 1 G t t l ++ 2 G t t ++ 3 G t t ++ 4 G t t ++ 5 G t t ++ 6 G t t ++ 7 G t t ++ 8 G t t ++ 9 G t t ++ 10 G t t ++ 11 G t t ++ 12 G t t ++ 13 G t t ++ 14 G t t ++ 15 G t t ++ 16 G t t ++ 17 G t t ++ 18 G t t ++ 19 G t t ++ 20 G t t ++ 21 G t t ++ 22 G t t ++ 23 G t t ++ 24 G t t ++ 25 G t t ++ 26 G ++ 27 G ++ ------------------------------------------------- ++ Atomic short range NN for element: O ++ architecture 30 25 25 1 ++ ------------------------------------------------- ++ 1 G t t l ++ 2 G t t ++ 3 G t t ++ 4 G t t ++ 5 G t t ++ 6 G t t ++ 7 G t t ++ 8 G t t ++ 9 G t t ++ 10 G t t ++ 11 G t t ++ 12 G t t ++ 13 G t t ++ 14 G t t ++ 15 G t t ++ 16 G t t ++ 17 G t t ++ 18 G t t ++ 19 G t t ++ 20 G t t ++ 21 G t t ++ 22 G t t ++ 23 G t t ++ 24 G t t ++ 25 G t t ++ 26 G ++ 27 G ++ 28 G ++ 29 G ++ 30 G ++ ------------------------------------------------------------- ++ ------------------------------------------------------------- ++ short range atomic symmetry functions element H : ++ ------------------------------------------------------------- ++ 1 H 2 H 0.001 0.000 12.000 ++ 2 H 2 O 0.001 0.000 12.000 ++ 3 H 2 H 0.010 0.000 12.000 ++ 4 H 2 O 0.010 0.000 12.000 ++ 5 H 2 H 0.030 0.000 12.000 ++ 6 H 2 O 0.030 0.000 12.000 ++ 7 H 2 H 0.060 0.000 12.000 ++ 8 H 2 O 0.060 0.000 12.000 ++ 9 H 2 O 0.150 0.900 12.000 ++ 10 H 2 H 0.150 1.900 12.000 ++ 11 H 2 O 0.300 0.900 12.000 ++ 12 H 2 H 0.300 1.900 12.000 ++ 13 H 2 O 0.600 0.900 12.000 ++ 14 H 2 H 0.600 1.900 12.000 ++ 15 H 2 O 1.500 0.900 12.000 ++ 16 H 2 H 1.500 1.900 12.000 ++ 17 H 3 O O 0.001 -1.000 4.000 12.000 ++ 18 H 3 O O 0.001 1.000 4.000 12.000 ++ 19 H 3 H O 0.010 -1.000 4.000 12.000 ++ 20 H 3 H O 0.010 1.000 4.000 12.000 ++ 21 H 3 H O 0.030 -1.000 1.000 12.000 ++ 22 H 3 O O 0.030 -1.000 1.000 12.000 ++ 23 H 3 H O 0.030 1.000 1.000 12.000 ++ 24 H 3 O O 0.030 1.000 1.000 12.000 ++ 25 H 3 H O 0.070 -1.000 1.000 12.000 ++ 26 H 3 H O 0.070 1.000 1.000 12.000 ++ 27 H 3 H O 0.200 1.000 1.000 12.000 ++ ------------------------------------------------------------- ++ short range atomic symmetry functions element O : ++ ------------------------------------------------------------- ++ 1 O 2 H 0.001 0.000 12.000 ++ 2 O 2 O 0.001 0.000 12.000 ++ 3 O 2 H 0.010 0.000 12.000 ++ 4 O 2 O 0.010 0.000 12.000 ++ 5 O 2 H 0.030 0.000 12.000 ++ 6 O 2 O 0.030 0.000 12.000 ++ 7 O 2 H 0.060 0.000 12.000 ++ 8 O 2 O 0.060 0.000 12.000 ++ 9 O 2 H 0.150 0.900 12.000 ++ 10 O 2 O 0.150 4.000 12.000 ++ 11 O 2 H 0.300 0.900 12.000 ++ 12 O 2 O 0.300 4.000 12.000 ++ 13 O 2 H 0.600 0.900 12.000 ++ 14 O 2 O 0.600 4.000 12.000 ++ 15 O 2 H 1.500 0.900 12.000 ++ 16 O 2 O 1.500 4.000 12.000 ++ 17 O 3 H O 0.001 -1.000 4.000 12.000 ++ 18 O 3 O O 0.001 -1.000 4.000 12.000 ++ 19 O 3 H O 0.001 1.000 4.000 12.000 ++ 20 O 3 O O 0.001 1.000 4.000 12.000 ++ 21 O 3 H H 0.010 -1.000 4.000 12.000 ++ 22 O 3 H H 0.010 1.000 4.000 12.000 ++ 23 O 3 H H 0.030 -1.000 1.000 12.000 ++ 24 O 3 H O 0.030 -1.000 1.000 12.000 ++ 25 O 3 O O 0.030 -1.000 1.000 12.000 ++ 26 O 3 H H 0.030 1.000 1.000 12.000 ++ 27 O 3 H O 0.030 1.000 1.000 12.000 ++ 28 O 3 O O 0.030 1.000 1.000 12.000 ++ 29 O 3 H H 0.070 -1.000 1.000 12.000 ++ 30 O 3 H H 0.070 1.000 1.000 12.000 ++ ------------------------------------------------------------- ++ ============================================================= ++ Short range symmetry function values for element H ++ Training set: min max average range stddev range/stddev ++ 1 1.08820166 9.61664191 2.27010957 8.52844025 0.67905126 12.55934675 ++ 2 0.73274439 5.00285593 1.32770247 4.27011154 0.33947875 12.57843560 ++ 3 0.76010784 7.14279430 1.64774215 6.38268646 0.50787220 12.56750510 ++ 4 0.54842286 3.76617712 1.01670377 3.21775426 0.25371408 12.68260038 ++ 5 0.40080665 4.14698324 0.90960293 3.74617659 0.29767827 12.58464928 ++ 6 0.36209352 2.26782394 0.64948159 1.90573042 0.14840688 12.84125372 ++ 7 0.18919104 2.22926527 0.45709219 2.04007423 0.15981814 12.76497306 ++ 8 0.26704179 1.32087424 0.42402180 1.05383245 0.08052469 13.08707241 ++ 9 0.24513100 0.94751161 0.36245498 0.70238061 0.05302135 13.24712808 ++ 10 0.22248910 2.75962160 0.53908297 2.53713250 0.20144483 12.59467648 ++ 11 0.14743602 0.55599271 0.26770844 0.40855669 0.02622286 15.58017144 ++ 12 0.09911093 1.72654053 0.29558182 1.62742961 0.11624728 13.99972154 ++ 13 0.06509370 0.34521758 0.18515554 0.28012388 0.01979620 14.15038653 ++ 14 0.03165353 0.91293170 0.15022568 0.88127817 0.05356102 16.45372335 ++ 15 0.00292028 0.26453982 0.07647336 0.26161954 0.01882873 13.89470008 ++ 16 0.00032145 0.28696426 0.04576411 0.28664280 0.02332396 12.28962591 ++ 17 0.00024694 0.13848731 0.01769645 0.13824037 0.00975155 14.17625238 ++ 18 0.00509928 0.58319174 0.02387213 0.57809245 0.03783143 15.28074516 ++ 19 0.00032283 0.21613962 0.01707776 0.21581679 0.01403877 15.37290860 ++ 20 0.04964751 1.68516174 0.14547905 1.63551423 0.10963926 14.91723093 ++ 21 0.00340735 0.31637072 0.01843375 0.31296337 0.02014554 15.53512090 ++ 22 0.00013121 0.10258349 0.00637228 0.10245228 0.00661279 15.49303892 ++ 23 0.03381316 0.91618561 0.08129197 0.88237245 0.05797329 15.22032851 ++ 24 0.00041708 0.15785967 0.00466943 0.15744258 0.00987541 15.94288581 ++ 25 0.00073529 0.05922563 0.00370533 0.05849034 0.00331643 17.63652432 ++ 26 0.00898283 0.19426086 0.02409145 0.18527802 0.01099384 16.85289765 ++ 27 0.00021228 0.00877778 0.00205345 0.00856550 0.00058939 14.53285583 ++ ============================================================= ++ Short range symmetry function values for element O ++ Training set: min max average range stddev range/stddev ++ 1 1.51704408 10.00571199 2.65540493 8.48866791 0.67827580 12.51506818 ++ 2 0.44676639 4.61954094 0.96635039 4.17277455 0.33699835 12.38218095 ++ 3 1.19393110 7.53235441 2.03340754 6.33842331 0.50623946 12.52060290 ++ 4 0.27576036 3.38621310 0.65964022 3.11045274 0.25013457 12.43511732 ++ 5 0.82185540 4.53564813 1.29896319 3.71379273 0.29459972 12.60623291 ++ 6 0.10517054 1.89098775 0.30691499 1.78581722 0.14204176 12.57248018 ++ 7 0.56949142 2.61543286 0.84804361 2.04594145 0.15719814 13.01504857 ++ 8 0.02510499 0.93641034 0.11148148 0.91130535 0.06982698 13.05090541 ++ 9 0.51354162 1.85453418 0.72490995 1.34099256 0.09805384 13.67608367 ++ 10 0.11878949 2.91214569 0.47503643 2.79335620 0.23451824 11.91104026 ++ 11 0.35269317 1.06283651 0.53541688 0.71014334 0.04523146 15.70020801 ++ 12 0.03042431 2.52776428 0.31674668 2.49733996 0.21033110 11.87337451 ++ 13 0.15980023 0.63121818 0.37031107 0.47141796 0.03083031 15.29072968 ++ 14 0.00278681 2.30300578 0.17751594 2.30021897 0.18601471 12.36579047 ++ 15 0.00956410 0.39085233 0.15294672 0.38128823 0.02793369 13.64976440 ++ 16 0.00000388 2.03670688 0.05419013 2.03670300 0.14308068 14.23464766 ++ 17 0.00247262 0.34335401 0.01669737 0.34088138 0.02192654 15.54651970 ++ 18 0.00002235 0.05631932 0.00095576 0.05629696 0.00336400 16.73513987 ++ 19 0.05478537 3.01825976 0.20405479 2.96347439 0.20106503 14.73888523 ++ 20 0.00137952 0.49878800 0.01280285 0.49740848 0.03186792 15.60843880 ++ 21 0.00668528 0.26739583 0.03086548 0.26071055 0.01710331 15.24328402 ++ 22 0.01702140 1.41677965 0.07632979 1.39975825 0.09294416 15.06020728 ++ 23 0.01975983 0.40756378 0.04885157 0.38780395 0.02549673 15.20994744 ++ 24 0.00059298 0.23324051 0.00721240 0.23264753 0.01451396 16.02922700 ++ 25 0.00001114 0.03528577 0.00042610 0.03527463 0.00205086 17.19991210 ++ 26 0.01730932 0.82245410 0.05087415 0.80514478 0.05285661 15.23262302 ++ 27 0.00409805 0.78557031 0.03695444 0.78147226 0.05052698 15.46643589 ++ 28 0.00004052 0.09844807 0.00121380 0.09840754 0.00580467 16.95316003 ++ 29 0.00603746 0.09867475 0.01615353 0.09263729 0.00553094 16.74893111 ++ 30 0.00295955 0.15478538 0.01164325 0.15182583 0.00895405 16.95611582 ++ ------------------------------------------------------------- ++ Energies in training set (Ha/atom): ++ Emin Emax average stddev range ++ Eshort -0.237834 -0.194898 -0.233674 0.004123 0.042936 ++ Eelec 0.000000 0.000000 0.000000 0.000000 0.000000 ++ Etot -0.237834 -0.194898 -0.233674 0.004123 0.042936 ++ ------------------------------------------------------------- ++ Energies in training set (eV/atom): ++ Emin Emax average stddev range ++ Eshort -6.471691 -5.303358 -6.358496 0.112195 1.168333 ++ Eelec 0.000000 0.000000 0.000000 0.000000 0.000000 ++ Etot -6.471691 -5.303358 -6.358496 0.112195 1.168333 ++ ------------------------------------------------------------- ++ Force vectors in training set (Ha/Bohr): ++ Fmin Fmax average stddev range ++ H 0.000000 0.554899 0.028951 0.022497 0.554899 ++ O 0.000000 0.579827 0.039031 0.030369 0.579827 ++ ------------------------------------------------------------- ++ Force vectors in training set (eV/Bohr): ++ Fmin Fmax average stddev range ++ H 0.000000 15.099358 0.787786 0.612166 15.099358 ++ O 0.000000 15.777662 1.062062 0.826374 15.777662 ++ ------------------------------------------------------------- ++ Force components in training set (Ha/Bohr): ++ Fmin Fmax range ++ H 0.000000 0.554899 0.554899 ++ O 0.000000 0.579827 0.579827 ++ ------------------------------------------------------------- ++ Force components in training set (eV/Bohr): ++ Fmin Fmax range ++ H 0.000000 15.099358 15.099358 ++ O 0.000000 15.777662 15.777662 ++ ------------------------------------------------------------- ++ number of training points 6530 ++ number of training atoms 528576 ++ number of training forces 1585728 ++ number of testing points 711 ++ number of testing atoms 60072 ++ number of testing forces 180216 ++ ------------------------------------------------------------- ++ Number of atoms for each element: ++ training: testing: ++ 1 H 352384 40048 ++ 2 O 176192 20024 ++ ============================================================= ++ Weight Preconditioner: ++ Warning: Forces are not used for preconditioning ++ ---------------------- ++ ------------------------------------------------------------- ++ Final preconditioning of the output values: ++ -------------------------------------------- ++ Minimum NN Eshort 0.105071 ++ Maximum NN Eshort 1.248200 ++ Average NN Eshort 0.561065 ++ Stddev NN Eshort 0.107587 ++ Factor for connecting short range weights: 0.038324 ++ ============================================================= ++ ------------------------------------------------------------- ++ initialization time (min): 0.23 ++ ------------------------------------------------------------- ++ Did you check your output file for warnings? ;-) ++ ------------------------------------------------------------- ++ ### WARNING ### just short range energies below 10000.000 Ha/atom are used for fitting and Eshort RMSE! ++ => Fitted energy range has width of 0.043 Ha/atom = 1.168 eV/atom ++ => Number of short range training energies below max_energy: 6530 ++ ### WARNING ### just force components below 10000.000 Ha/Bohr are used for fitting and Fshort RMSE! ++ H => Fitted force range has width of 0.555 Ha/Bohr = 15.099 eV/Bohr ++ H => Number of short range training force components below max_force: 1057152 ++ O => Fitted force range has width of 0.580 Ha/Bohr = 15.778 eV/Bohr ++ O => Number of short range training force components below max_force: 528576 ++ ------------------------------------------------------------------------------- ++ RMSEs (energies: eV/atom, forces: eV/Bohr): ++ --- E_short: --- - time - ++ /atom min ++ epoch train test ++ ENERGY 0 0.137885 0.137440 13.40 ++ FORCES 0 0.953212 0.954075 ++ ------------------------------------------------------------------------------- ++ ENERGY 1 0.008608 0.009302 30.03 ++ FORCES 1 0.178297 0.177654 ++ INFORMATION USED FOR UPDATE (E,F) 1 1025 985 ++ ------------------------------------------------------------------------------- ++ ENERGY 2 0.001657 0.001548 33.67 ++ FORCES 2 0.074833 0.076350 ++ INFORMATION USED FOR UPDATE (E,F) 2 6921 6822 ++ ------------------------------------------------------------------------------- ++ ENERGY 3 0.001135 0.001090 40.26 ++ FORCES 3 0.053151 0.052558 ++ INFORMATION USED FOR UPDATE (E,F) 3 19810 18205 ++ ------------------------------------------------------------------------------- ++ ENERGY 4 0.000959 0.000929 43.39 ++ FORCES 4 0.047588 0.046885 ++ INFORMATION USED FOR UPDATE (E,F) 4 25163 23000 ++ ------------------------------------------------------------------------------- ++ ENERGY 5 0.000894 0.000878 44.27 ++ FORCES 5 0.044461 0.043745 ++ INFORMATION USED FOR UPDATE (E,F) 5 25976 23638 ++ ------------------------------------------------------------------------------- ++ ENERGY 6 0.000871 0.000856 45.16 ++ FORCES 6 0.042839 0.042182 ++ INFORMATION USED FOR UPDATE (E,F) 6 26978 24695 ++ ------------------------------------------------------------------------------- ++ ENERGY 7 0.000837 0.000839 45.28 ++ FORCES 7 0.041762 0.041118 ++ INFORMATION USED FOR UPDATE (E,F) 7 27317 25064 ++ ------------------------------------------------------------------------------- ++ ENERGY 8 0.000810 0.000822 43.50 ++ FORCES 8 0.040881 0.040230 ++ INFORMATION USED FOR UPDATE (E,F) 8 27532 25269 ++ ------------------------------------------------------------------------------- ++ ENERGY 9 0.000791 0.000807 42.98 ++ FORCES 9 0.040411 0.039750 ++ INFORMATION USED FOR UPDATE (E,F) 9 27655 25373 ++ ------------------------------------------------------------------------------- ++ ENERGY 10 0.000777 0.000789 43.19 ++ FORCES 10 0.039922 0.039246 ++ INFORMATION USED FOR UPDATE (E,F) 10 27634 25383 ++ ------------------------------------------------------------------------------- ++ ENERGY 11 0.000765 0.000781 43.01 ++ FORCES 11 0.039475 0.038784 ++ INFORMATION USED FOR UPDATE (E,F) 11 27895 25648 ++ ------------------------------------------------------------------------------- ++ ENERGY 12 0.000756 0.000776 42.34 ++ FORCES 12 0.039045 0.038362 ++ INFORMATION USED FOR UPDATE (E,F) 12 27847 25572 ++ ------------------------------------------------------------------------------- ++ ENERGY 13 0.000757 0.000775 43.22 ++ FORCES 13 0.038885 0.038213 ++ INFORMATION USED FOR UPDATE (E,F) 13 27725 25493 ++ ------------------------------------------------------------------------------- ++ ENERGY 14 0.000745 0.000761 43.43 ++ FORCES 14 0.038561 0.037889 ++ INFORMATION USED FOR UPDATE (E,F) 14 27941 25722 ++ ------------------------------------------------------------------------------- ++ ENERGY 15 0.000738 0.000760 42.99 ++ FORCES 15 0.038353 0.037675 ++ INFORMATION USED FOR UPDATE (E,F) 15 28012 25761 ++ ------------------------------------------------------------------------------- ++ ENERGY 16 0.000734 0.000756 43.03 ++ FORCES 16 0.038139 0.037446 ++ INFORMATION USED FOR UPDATE (E,F) 16 28233 26008 ++ ------------------------------------------------------------------------------- ++ ENERGY 17 0.000726 0.000746 43.37 ++ FORCES 17 0.037906 0.037208 ++ INFORMATION USED FOR UPDATE (E,F) 17 28216 25967 ++ ------------------------------------------------------------------------------- ++ ENERGY 18 0.000722 0.000741 43.11 ++ FORCES 18 0.037749 0.037047 ++ INFORMATION USED FOR UPDATE (E,F) 18 27697 25449 ++ ------------------------------------------------------------------------------- ++ ENERGY 19 0.000718 0.000737 42.80 ++ FORCES 19 0.037571 0.036870 ++ INFORMATION USED FOR UPDATE (E,F) 19 28022 25787 ++ ------------------------------------------------------------------------------- ++ ENERGY 20 0.000716 0.000736 42.83 ++ FORCES 20 0.037481 0.036784 ++ INFORMATION USED FOR UPDATE (E,F) 20 28142 25897 ++ ------------------------------------------------------------------------------- ++ ENERGY 21 0.000711 0.000734 43.16 ++ FORCES 21 0.037347 0.036657 ++ INFORMATION USED FOR UPDATE (E,F) 21 28254 26023 ++ ------------------------------------------------------------------------------- ++ ENERGY 22 0.000710 0.000730 43.97 ++ FORCES 22 0.037265 0.036583 ++ INFORMATION USED FOR UPDATE (E,F) 22 28388 26151 ++ ------------------------------------------------------------------------------- ++ ENERGY 23 0.000706 0.000726 43.33 ++ FORCES 23 0.037114 0.036428 ++ INFORMATION USED FOR UPDATE (E,F) 23 27798 25551 ++ ------------------------------------------------------------------------------- ++ ENERGY 24 0.000702 0.000723 44.24 ++ FORCES 24 0.036964 0.036273 ++ INFORMATION USED FOR UPDATE (E,F) 24 27977 25739 ++ ------------------------------------------------------------------------------- ++ ENERGY 25 0.000698 0.000719 43.36 ++ FORCES 25 0.036876 0.036187 ++ INFORMATION USED FOR UPDATE (E,F) 25 28032 25791 ++ ------------------------------------------------------------------------------- ++ ENERGY 26 0.000696 0.000717 44.09 ++ FORCES 26 0.036802 0.036116 ++ INFORMATION USED FOR UPDATE (E,F) 26 28088 25840 ++ ------------------------------------------------------------------------------- ++ ENERGY 27 0.000694 0.000715 43.89 ++ FORCES 27 0.036706 0.036026 ++ INFORMATION USED FOR UPDATE (E,F) 27 28029 25776 ++ ------------------------------------------------------------------------------- ++ ENERGY 28 0.000692 0.000713 43.18 ++ FORCES 28 0.036630 0.035964 ++ INFORMATION USED FOR UPDATE (E,F) 28 28011 25774 ++ ------------------------------------------------------------------------------- ++ ENERGY 29 0.000689 0.000712 43.16 ++ FORCES 29 0.036566 0.035901 ++ INFORMATION USED FOR UPDATE (E,F) 29 27905 25664 ++ ------------------------------------------------------------------------------- ++ ENERGY 30 0.000687 0.000711 43.67 ++ FORCES 30 0.036549 0.035896 ++ INFORMATION USED FOR UPDATE (E,F) 30 28219 25963 ++ ------------------------------------------------------------------------------- ++ ENERGY 31 0.000685 0.000709 43.00 ++ FORCES 31 0.036447 0.035794 ++ INFORMATION USED FOR UPDATE (E,F) 31 27996 25753 ++ ------------------------------------------------------------------------------- ++ ENERGY 32 0.000683 0.000707 43.61 ++ FORCES 32 0.036374 0.035722 ++ INFORMATION USED FOR UPDATE (E,F) 32 28176 25939 ++ ------------------------------------------------------------------------------- ++ ENERGY 33 0.000682 0.000708 43.95 ++ FORCES 33 0.036312 0.035666 ++ INFORMATION USED FOR UPDATE (E,F) 33 28160 25916 ++ ------------------------------------------------------------------------------- ++ ENERGY 34 0.000680 0.000705 43.70 ++ FORCES 34 0.036233 0.035586 ++ INFORMATION USED FOR UPDATE (E,F) 34 27911 25665 ++ ------------------------------------------------------------------------------- ++ ENERGY 35 0.000678 0.000704 44.64 ++ FORCES 35 0.036182 0.035533 ++ INFORMATION USED FOR UPDATE (E,F) 35 28197 25970 ++ ------------------------------------------------------------------------------- ++ ENERGY 36 0.000677 0.000703 43.73 ++ FORCES 36 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------------------------------------------------------------------------------- ++ ENERGY 51 0.000656 0.000689 43.53 ++ FORCES 51 0.035561 0.034914 ++ INFORMATION USED FOR UPDATE (E,F) 51 28555 26327 ++ ------------------------------------------------------------------------------- ++ ENERGY 52 0.000656 0.000689 43.64 ++ FORCES 52 0.035540 0.034893 ++ INFORMATION USED FOR UPDATE (E,F) 52 28442 26209 ++ ------------------------------------------------------------------------------- ++ ENERGY 53 0.000655 0.000688 43.76 ++ FORCES 53 0.035512 0.034868 ++ INFORMATION USED FOR UPDATE (E,F) 53 28396 26172 ++ ------------------------------------------------------------------------------- ++ ENERGY 54 0.000654 0.000687 43.25 ++ FORCES 54 0.035489 0.034843 ++ INFORMATION USED FOR UPDATE (E,F) 54 27810 25576 ++ ------------------------------------------------------------------------------- ++ ENERGY 55 0.000652 0.000687 43.54 ++ FORCES 55 0.035468 0.034822 ++ INFORMATION USED FOR UPDATE (E,F) 55 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UPDATE (E,F) 60 28192 25965 ++ ------------------------------------------------------------------------------- ++ ENERGY 61 0.000648 0.000685 44.46 ++ FORCES 61 0.035308 0.034650 ++ INFORMATION USED FOR UPDATE (E,F) 61 28704 26478 ++ ------------------------------------------------------------------------------- ++ ENERGY 62 0.000647 0.000683 45.83 ++ FORCES 62 0.035292 0.034632 ++ INFORMATION USED FOR UPDATE (E,F) 62 28134 25903 ++ ------------------------------------------------------------------------------- ++ ENERGY 63 0.000646 0.000683 46.50 ++ FORCES 63 0.035258 0.034599 ++ INFORMATION USED FOR UPDATE (E,F) 63 28298 26064 ++ ------------------------------------------------------------------------------- ++ ENERGY 64 0.000645 0.000683 46.99 ++ FORCES 64 0.035251 0.034593 ++ INFORMATION USED FOR UPDATE (E,F) 64 28386 26151 ++ ------------------------------------------------------------------------------- ++ ENERGY 65 0.000644 0.000682 44.78 ++ FORCES 65 0.035249 0.034594 ++ INFORMATION USED FOR UPDATE (E,F) 65 28174 25944 ++ ------------------------------------------------------------------------------- ++ ENERGY 66 0.000644 0.000681 45.72 ++ FORCES 66 0.035226 0.034569 ++ INFORMATION USED FOR UPDATE (E,F) 66 28276 26048 ++ ------------------------------------------------------------------------------- ++ ENERGY 67 0.000643 0.000681 45.12 ++ FORCES 67 0.035214 0.034555 ++ INFORMATION USED FOR UPDATE (E,F) 67 28258 26032 ++ ------------------------------------------------------------------------------- ++ ENERGY 68 0.000642 0.000681 46.34 ++ FORCES 68 0.035203 0.034546 ++ INFORMATION USED FOR UPDATE (E,F) 68 28227 25994 ++ ------------------------------------------------------------------------------- ++ ENERGY 69 0.000641 0.000680 47.04 ++ FORCES 69 0.035197 0.034539 ++ INFORMATION USED FOR UPDATE (E,F) 69 28534 26305 ++ ------------------------------------------------------------------------------- ++ ENERGY 70 0.000641 0.000679 46.72 ++ FORCES 70 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0.000634 0.000675 44.86 ++ FORCES 80 0.035079 0.034418 ++ INFORMATION USED FOR UPDATE (E,F) 80 28606 26363 ++ ------------------------------------------------------------------------------- ++ ENERGY 81 0.000633 0.000675 44.00 ++ FORCES 81 0.035071 0.034409 ++ INFORMATION USED FOR UPDATE (E,F) 81 28414 26176 ++ ------------------------------------------------------------------------------- ++ ENERGY 82 0.000632 0.000675 44.90 ++ FORCES 82 0.035056 0.034395 ++ INFORMATION USED FOR UPDATE (E,F) 82 28044 25804 ++ ------------------------------------------------------------------------------- ++ ENERGY 83 0.000632 0.000674 43.74 ++ FORCES 83 0.035036 0.034373 ++ INFORMATION USED FOR UPDATE (E,F) 83 28570 26320 ++ ------------------------------------------------------------------------------- ++ ENERGY 84 0.000631 0.000673 44.26 ++ FORCES 84 0.035025 0.034359 ++ INFORMATION USED FOR UPDATE (E,F) 84 28490 26256 ++ ------------------------------------------------------------------------------- ++ ENERGY 85 0.000631 0.000673 45.31 ++ FORCES 85 0.035018 0.034350 ++ INFORMATION USED FOR UPDATE (E,F) 85 28349 26111 ++ ------------------------------------------------------------------------------- ++ ENERGY 86 0.000630 0.000672 44.17 ++ FORCES 86 0.035022 0.034354 ++ INFORMATION USED FOR UPDATE (E,F) 86 28245 26006 ++ ------------------------------------------------------------------------------- ++ ENERGY 87 0.000630 0.000672 44.17 ++ FORCES 87 0.035018 0.034348 ++ INFORMATION USED FOR UPDATE (E,F) 87 28129 25897 ++ ------------------------------------------------------------------------------- +diff --git a/examples/interface-LAMMPS/H2O_RPBE-D3_128mol_external/nnp-data/scaling.data b/examples/interface-LAMMPS/H2O_RPBE-D3_128mol_external/nnp-data/scaling.data +new file mode 100644 +index 0000000..24d665c +--- /dev/null ++++ b/examples/interface-LAMMPS/H2O_RPBE-D3_128mol_external/nnp-data/scaling.data +@@ -0,0 +1,58 @@ ++ 1 1 1.088201664 9.616641912 2.270109565 ++ 1 2 0.732744389 5.002855932 1.327702465 ++ 1 3 0.760107838 7.142794297 1.647742147 ++ 1 4 0.548422859 3.766177117 1.016703770 ++ 1 5 0.400806651 4.146983240 0.909602933 ++ 1 6 0.362093522 2.267823940 0.649481595 ++ 1 7 0.189191039 2.229265268 0.457092189 ++ 1 8 0.267041787 1.320874236 0.424021804 ++ 1 9 0.245130998 0.947511607 0.362454975 ++ 1 10 0.222489101 2.759621601 0.539082969 ++ 1 11 0.147436017 0.555992707 0.267708440 ++ 1 12 0.099110926 1.726540533 0.295581816 ++ 1 13 0.065093699 0.345217577 0.185155535 ++ 1 14 0.031653527 0.912931701 0.150225678 ++ 1 15 0.002920282 0.264539818 0.076473362 ++ 1 16 0.000321454 0.286964256 0.045764109 ++ 1 17 0.000246938 0.138487311 0.017696446 ++ 1 18 0.005099284 0.583191737 0.023872131 ++ 1 19 0.000322830 0.216139623 0.017077760 ++ 1 20 0.049647513 1.685161743 0.145479047 ++ 1 21 0.003407347 0.316370718 0.018433754 ++ 1 22 0.000131214 0.102583489 0.006372278 ++ 1 23 0.033813163 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0.2703860499 a 1281 1 21 2 6 ++ -0.2207025250 a 1282 1 21 2 7 ++ -0.2952675348 a 1283 1 21 2 8 ++ -0.4413004391 a 1284 1 21 2 9 ++ 0.5293946518 a 1285 1 21 2 10 ++ 0.7288283594 a 1286 1 21 2 11 ++ -0.0138952814 a 1287 1 21 2 12 ++ 0.4255265968 a 1288 1 21 2 13 ++ 0.2137567986 a 1289 1 21 2 14 ++ 0.4305055748 a 1290 1 21 2 15 ++ -0.0164938189 a 1291 1 21 2 16 ++ 0.0542231986 a 1292 1 21 2 17 ++ -0.4549651237 a 1293 1 21 2 18 ++ -0.9455580850 a 1294 1 21 2 19 ++ -0.0825588007 a 1295 1 21 2 20 ++ -0.1969562218 a 1296 1 21 2 21 ++ -0.7110726076 a 1297 1 21 2 22 ++ 0.3306366927 a 1298 1 21 2 23 ++ -1.2881833359 a 1299 1 21 2 24 ++ -0.4663332524 a 1300 1 21 2 25 ++ 0.7205879410 a 1301 1 22 2 1 ++ -0.3626082087 a 1302 1 22 2 2 ++ 0.1661907876 a 1303 1 22 2 3 ++ -0.2395062939 a 1304 1 22 2 4 ++ -0.3968335376 a 1305 1 22 2 5 ++ 0.0893874175 a 1306 1 22 2 6 ++ 0.1011569648 a 1307 1 22 2 7 ++ -0.1291163654 a 1308 1 22 2 8 ++ -0.4148799030 a 1309 1 22 2 9 ++ -0.3969554545 a 1310 1 22 2 10 ++ 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-0.5009971248 a 1371 1 24 2 21 ++ 1.2969824334 a 1372 1 24 2 22 ++ 0.2828177948 a 1373 1 24 2 23 ++ 0.0226170407 a 1374 1 24 2 24 ++ -0.2939570886 a 1375 1 24 2 25 ++ -0.0364501947 a 1376 1 25 2 1 ++ -0.3124746469 a 1377 1 25 2 2 ++ -0.0911001383 a 1378 1 25 2 3 ++ 0.6461314621 a 1379 1 25 2 4 ++ 0.0158891035 a 1380 1 25 2 5 ++ -0.5845752231 a 1381 1 25 2 6 ++ -0.1428298207 a 1382 1 25 2 7 ++ 0.2628229342 a 1383 1 25 2 8 ++ 0.3612990703 a 1384 1 25 2 9 ++ -0.3340586442 a 1385 1 25 2 10 ++ -0.4929352502 a 1386 1 25 2 11 ++ -0.4006983336 a 1387 1 25 2 12 ++ 0.2213390092 a 1388 1 25 2 13 ++ 0.7860476727 a 1389 1 25 2 14 ++ -0.0578154170 a 1390 1 25 2 15 ++ -0.1019399485 a 1391 1 25 2 16 ++ 0.4659758451 a 1392 1 25 2 17 ++ -0.8611122072 a 1393 1 25 2 18 ++ -0.4946250532 a 1394 1 25 2 19 ++ -0.9314498370 a 1395 1 25 2 20 ++ 0.3973951766 a 1396 1 25 2 21 ++ 0.1515791739 a 1397 1 25 2 22 ++ -0.1968296890 a 1398 1 25 2 23 ++ -1.0363869373 a 1399 1 25 2 24 ++ -0.6468229951 a 1400 1 25 2 25 ++ -0.1763092635 b 1401 2 1 ++ -0.7621524272 b 1402 2 2 ++ 0.5675964973 b 1403 2 3 ++ 0.2812523188 b 1404 2 4 ++ -1.2731906777 b 1405 2 5 ++ -0.5120072557 b 1406 2 6 ++ -0.6016927187 b 1407 2 7 ++ -0.5413525588 b 1408 2 8 ++ -0.4388952877 b 1409 2 9 ++ 0.4691197676 b 1410 2 10 ++ 1.4293780428 b 1411 2 11 ++ 0.7949634944 b 1412 2 12 ++ -0.1510003557 b 1413 2 13 ++ -0.5634345945 b 1414 2 14 ++ -1.4000068197 b 1415 2 15 ++ 1.3740227580 b 1416 2 16 ++ 0.2090192782 b 1417 2 17 ++ 1.0257980357 b 1418 2 18 ++ 1.0321238670 b 1419 2 19 ++ 0.9867896198 b 1420 2 20 ++ -0.4739147575 b 1421 2 21 ++ -1.5305053560 b 1422 2 22 ++ -1.3077137778 b 1423 2 23 ++ 0.7106828608 b 1424 2 24 ++ 0.2155175549 b 1425 2 25 ++ 0.0807595152 a 1426 2 1 3 1 ++ -0.0159833111 a 1427 2 2 3 1 ++ 0.1306787658 a 1428 2 3 3 1 ++ 0.1374835598 a 1429 2 4 3 1 ++ -0.0013415305 a 1430 2 5 3 1 ++ -0.0736957587 a 1431 2 6 3 1 ++ 0.0681119159 a 1432 2 7 3 1 ++ -0.0093324867 a 1433 2 8 3 1 ++ -0.0240015765 a 1434 2 9 3 1 ++ -0.0752336026 a 1435 2 10 3 1 ++ -0.0692611141 a 1436 2 11 3 1 ++ -0.0808010387 a 1437 2 12 3 1 ++ -0.1740393457 a 1438 2 13 3 1 ++ 0.0639676031 a 1439 2 14 3 1 ++ 0.1589784658 a 1440 2 15 3 1 ++ 0.0432355392 a 1441 2 16 3 1 ++ 0.0070135735 a 1442 2 17 3 1 ++ 0.0131666890 a 1443 2 18 3 1 ++ 0.0573691989 a 1444 2 19 3 1 ++ 0.0451232415 a 1445 2 20 3 1 ++ -0.1403703320 a 1446 2 21 3 1 ++ 0.1825203948 a 1447 2 22 3 1 ++ 0.0232415967 a 1448 2 23 3 1 ++ 0.1600700404 a 1449 2 24 3 1 ++ 0.0644496051 a 1450 2 25 3 1 ++ -0.2938446474 b 1451 3 1 +diff --git a/examples/interface-LAMMPS/H2O_RPBE-D3_external/h2o_8640_liquid_NpT_RPBE-D3.data b/examples/interface-LAMMPS/H2O_RPBE-D3_external/h2o_8640_liquid_NpT_RPBE-D3.data +new file mode 100644 +index 0000000..c992f01 +--- /dev/null ++++ b/examples/interface-LAMMPS/H2O_RPBE-D3_external/h2o_8640_liquid_NpT_RPBE-D3.data +@@ -0,0 +1,17300 @@ ++LAMMPS data file via write_data, version 11 Aug 2017, timestep = 4000000 ++ ++8640 atoms ++2 atom types ++ ++-3.2819324253026849e-01 4.5250693242527888e+01 xlo xhi ++-3.4106819274526146e-01 4.7025868192729938e+01 ylo yhi ++-3.2156223769001357e-01 4.4336422237685404e+01 zlo zhi ++0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 xy xz yz ++ ++Masses ++ ++1 1.00794 ++2 15.9994 ++ ++Atoms # atomic ++ ++3791 1 1.6008666373327329e+00 -4.9126005439609932e-02 2.5055609599106323e+00 -2 0 2 ++8571 1 1.9526752437770063e+00 8.0292814103758570e-01 2.4000828179486722e-01 0 3 0 ++3790 2 1.1178391832328887e+00 1.5515453925548139e-01 3.3841161516446476e+00 -2 0 2 ++8570 1 3.3204838069660298e+00 1.2797530996917250e-01 4.8199032657161134e-01 0 3 0 ++3643 2 2.3226130647484529e+00 2.9114842240804601e+00 2.9779959101728890e+00 1 0 0 ++8569 2 2.7196266572829577e+00 8.2992287659823982e-01 8.3148665117339071e-01 0 3 0 ++3792 1 1.1279293032586206e+00 1.1286834145070108e+00 3.4879293545790904e+00 -2 0 2 ++3644 1 2.5829235677481077e+00 2.6596195935451457e+00 2.0450920325305986e+00 1 0 0 ++2839 2 1.1732257634842524e-01 1.8891526949140256e+00 -1.6627610215656008e-02 1 0 2 ++1277 1 4.4430810556611080e+00 3.2355357958943554e+00 4.1337751747822509e+00 3 -3 1 ++2841 1 -1.6216128249735967e-01 2.2070409723013085e+00 8.9311784996396582e-01 1 0 2 ++3888 1 8.1972737457188072e-01 3.0840146587628579e+00 6.5837350094436413e+00 -1 0 1 ++1844 1 -2.4701800857062756e-01 3.0493236212766410e+00 8.9427805291639118e+00 2 0 0 ++2359 2 3.3387991665555545e+00 2.0160126155632812e+00 9.4365037141395423e+00 0 0 -2 ++6535 2 9.8469083060522933e-01 -5.4845309086806460e-02 7.4918810751485179e+00 1 -1 1 ++2875 2 5.1162855595342878e+00 1.1248525090341861e+00 6.8999885543230892e+00 0 2 0 ++2360 1 3.4358229798221638e+00 1.5481424646636084e+00 8.5516514625290885e+00 0 0 -2 ++1845 1 3.4263625931358077e-01 2.7517154882724273e+00 1.0358938962036662e+01 2 0 0 ++2361 1 4.2438257264102521e+00 2.3384150687752761e+00 9.4325204152901598e+00 0 0 -2 ++3887 1 1.8733756587121786e-01 1.7039526123530035e+00 6.9490012096920148e+00 -1 0 1 ++3886 2 -2.2642640722228047e-02 2.6948254664417335e+00 6.7398388397755005e+00 -1 0 1 ++1843 2 -2.9047839515697721e-01 3.3700749370637855e+00 9.8692555174822800e+00 2 0 0 ++4389 1 4.7639686566741855e+00 -2.7906450625957407e-01 5.6006777021312395e+00 -3 1 0 ++2709 1 3.1108338452562854e+00 1.8689110501446335e+00 1.4805959512348442e+01 -2 1 3 ++7006 2 1.6383988883290872e+00 1.5424466467358098e+00 1.1444818116848193e+01 2 -2 0 ++7007 1 1.8914485385893385e+00 1.6977448505166683e+00 1.2392447819900616e+01 2 -2 0 ++3899 1 5.2639786340544725e-02 6.3430149349255127e-01 1.1719254324870558e+01 0 -2 2 ++2707 2 3.0873742486936480e+00 2.3802379409893732e+00 1.3986838460750901e+01 -2 1 3 ++2708 1 4.0346043834463812e+00 2.3796534944978829e+00 1.3606725156144611e+01 -2 1 3 ++3808 2 5.3296333632344224e+00 2.4560808224817801e+00 1.2287336027283192e+01 2 3 0 ++6451 2 4.9154845037098616e+00 1.4970470223624543e+00 1.6238289976369714e+01 1 1 0 ++7008 1 2.5054048881573547e+00 1.5232177896054353e+00 1.0953460658566042e+01 2 -2 0 ++3407 1 5.2137179415743207e+00 5.9038368386366336e-01 1.9538050860339649e+01 -2 1 -1 ++322 2 3.9895926496811827e+00 3.1261732062082155e+00 1.8437581340760687e+01 0 -1 -1 ++4537 2 2.4289327430533172e+00 1.8710574065218011e+00 2.0544201250879034e+01 2 -2 -1 ++5172 1 2.2046383303072261e+00 3.9257437304131471e-01 1.7563979438759517e+01 3 1 -1 ++4711 2 1.2460552496590069e+00 2.1358019733097233e+00 1.7280768673627971e+01 -2 -1 -1 ++4539 1 2.9857347081934509e+00 2.2955045893908173e+00 1.9883283195177786e+01 2 -2 -1 ++324 1 4.2282578573994360e+00 2.4812117569753624e+00 1.7701211381453366e+01 0 -1 -1 ++4538 1 3.0319229603134783e+00 1.6562014178028117e+00 2.1330716875076678e+01 2 -2 -1 ++4712 1 1.7124855911992705e+00 2.7415633786048605e+00 1.7862547963603824e+01 -2 -1 -1 ++5014 2 -2.7916797577052715e-01 2.0702634957322390e+00 2.1924699322071312e+01 -1 2 0 ++4713 1 9.8427145526707593e-01 2.6873358690926055e+00 1.6544803892136233e+01 -2 -1 -1 ++5016 1 6.6020340586231074e-01 2.1606983187092510e+00 2.1696363616860538e+01 -1 2 0 ++3406 2 4.8208239916240201e+00 -2.7964396274810310e-01 1.9567220324511261e+01 -2 1 -1 ++323 1 4.7938855543796670e+00 3.4099110855474586e+00 1.8876315444667064e+01 0 -1 -1 ++5171 1 3.4242879637416337e+00 -3.3502703667111128e-01 1.8187199506349575e+01 3 1 -1 ++8041 2 4.3953348165969617e+00 2.6075598282097454e+00 2.7052110102272493e+01 0 1 -1 ++769 2 4.2999262450635394e+00 2.2887091685681620e+00 2.2714583868049207e+01 1 1 0 ++5856 1 1.1847191929965426e+00 5.3107193452776358e-01 2.4431977562515858e+01 -1 0 1 ++4682 1 1.1014036126174629e+00 2.6340144445163096e+00 2.5832753471745146e+01 1 -1 1 ++7432 2 5.0737537910626731e+00 6.3304750136240329e-01 2.5058709565263811e+01 3 2 0 ++4681 2 1.5310002784347216e+00 3.4453791156182043e+00 2.6166283009198786e+01 1 -1 1 ++8042 1 3.4226844550396009e+00 2.8444732778271269e+00 2.6987685885883383e+01 0 1 -1 ++5854 2 4.5631628667812107e-01 1.1175356042994167e+00 2.4512706259402126e+01 -1 0 1 ++8043 1 4.5667610216212688e+00 2.0369809666608338e+00 2.6258476702470301e+01 0 1 -1 ++770 1 4.4867225229743886e+00 1.7001179180779373e+00 2.3487616837382109e+01 1 1 0 ++7433 1 4.3550963204287125e+00 -4.0284105821217220e-02 2.5049858918126588e+01 3 2 0 ++5855 1 2.7320563053961677e-01 1.2783757153034183e+00 2.3608761583608970e+01 -1 0 1 ++771 1 5.1169641079654253e+00 2.8805163707631065e+00 2.2494465544866063e+01 1 1 0 ++4258 2 2.9512144543512142e-01 2.7207784469021656e+00 3.1459993924772697e+01 -1 1 1 ++4260 1 1.1443937247853619e-01 3.5038750888393193e+00 3.0846296268864727e+01 -1 1 1 ++2598 1 3.2851294384109431e+00 1.7207121607714106e+00 3.1238553224172772e+01 -2 0 -2 ++2596 2 3.7684486805898292e+00 2.1731835524801189e+00 3.0521075205477199e+01 -2 0 -2 ++4259 1 1.2451019167501187e+00 2.6155255554574062e+00 3.1325979247351864e+01 -1 1 1 ++2597 1 4.0417564658435063e+00 2.9993812437509622e+00 3.0910637266560439e+01 -2 0 -2 ++2243 1 4.1002103718421443e+00 -1.8360780409336269e-01 2.8622511966180287e+01 0 4 -2 ++978 1 2.9285679459181888e+00 4.6377264688469055e-01 3.3171443993181768e+01 0 -3 -1 ++1833 1 4.8378738032169490e+00 1.5496875005857130e-01 3.1366490346868325e+01 -1 2 0 ++471 1 7.1125277661877506e-01 -2.7004573629379797e-01 2.8048232327443554e+01 0 1 0 ++5588 1 1.3181595283051406e+00 8.9324970422624705e-01 3.6900691971555361e+01 -2 0 1 ++977 1 1.9865656709599468e+00 1.5506264148298978e+00 3.3770789742757856e+01 0 -3 -1 ++713 1 -2.8904494494047933e-01 2.9875763409414771e+00 3.4907855472815598e+01 0 0 1 ++712 2 -1.8751669511623006e-01 2.1795814814171908e+00 3.4296310864957235e+01 0 0 1 ++3975 1 5.0064100801497400e+00 1.7016114424078732e+00 3.4342424421098045e+01 -3 2 2 ++976 2 2.9304607653931978e+00 1.3885091099769031e+00 3.3460408921647598e+01 0 -3 -1 ++6072 1 2.6343754770741112e+00 2.6694833220259033e+00 3.6470970815752139e+01 2 3 2 ++6070 2 2.4527840898462605e+00 3.5292414958607452e+00 3.6836652823018298e+01 2 3 2 ++714 1 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1.0688515807428832e+01 -2.1682950700002966e+01 -2.3430420196363810e+00 ++7561 3.6249936698765506e+00 -3.5406156677749503e+00 7.1148927118314553e+00 ++2433 2.7399768104129269e+01 -2.9749591558959711e+01 3.4086262042101905e+00 ++7563 4.0743951197808471e+01 2.5956731126307783e+01 7.5620643069415117e+00 ++7760 8.9125921645500821e+00 -7.6078699896457049e+00 -2.0778136137597381e+00 ++7411 -5.1782567936666686e+00 -7.5102853873635764e+00 3.3349843557802576e+00 ++7759 -1.1048250515744129e-01 -4.5305710095302700e+00 -3.7059304598326070e-01 ++2432 2.1884206438757436e+00 7.3535780196520149e+00 2.1149269066608287e+01 ++2431 -4.3863504635378954e+00 4.3089574841493770e+00 5.1935963217029790e-01 ++7761 1.3339373784294201e+01 2.5451065210707999e+00 3.6673163587815267e+00 ++7413 3.5242782897082070e+00 -1.0247530532080182e+00 9.8783244283484919e+00 ++7412 1.3126748241529326e+01 -1.9993416846611570e+01 -5.7207755377765439e+00 ++1146 -8.1171909435946983e+00 -3.5671076799399404e+00 9.7893237569951204e+00 ++1219 -9.7911099689444647e-01 4.3672514303893637e+00 -2.5520265267977726e+00 ++815 1.0140483218929454e+01 -1.0338931294917394e+01 -3.4953976350681387e+01 ++5523 4.0161962890237810e+01 1.0483695259909956e+01 -1.5481358456997956e+01 ++3693 -9.4933900447202788e+00 9.1910451670197393e+00 1.4651133940546923e+00 ++1091 -2.4507095471884274e-01 -1.3949519953729954e+01 8.1038093085677554e-01 ++5534 9.7469703365985403e+00 -1.6158003375530779e+01 4.8967918430693755e+00 ++835 2.2459955466362258e+00 -5.2777678392759153e+00 4.6034695647613715e+00 ++836 -1.6910303800003483e+01 -8.9358822971159899e+00 -4.4330756088852699e+00 ++7776 -1.9259536416625590e+01 -1.7603222253964554e+00 2.6109350996373337e+01 ++5679 -3.3917457625442125e+00 8.2314803495589950e-01 5.8299495141023803e+00 ++5678 -1.4030243514532015e+00 1.0493807414565998e+01 -2.0872812452415371e+01 ++837 -1.1422178734518882e+01 3.3955555265199386e+00 5.2897395422516587e+00 ++5677 -2.6513187954286344e+00 -9.0802004837677579e+00 2.6450685172469995e-01 ++7666 5.6836756601555720e+00 -5.6644589267239152e+00 -1.1629645183228781e+00 ++7774 4.5209444846243549e+00 1.9930686182575195e+00 6.5122554920910787e+00 ++7667 -1.5406100188090250e+01 -2.0233769230736527e+01 -1.6153147275142317e+01 ++7668 -4.3261863959194526e+00 1.4270747931210886e+01 2.4018188230913552e+01 ++7775 6.6805787114117683e+00 7.7473185045509718e-01 -1.2416377272565495e+00 ++1534 1.7898430922801847e+00 6.0972809221654165e+00 -1.5046670862226388e+00 ++280 1.1292893454975244e+00 -8.1670753945274139e+00 -4.2252497023611371e+00 ++1536 -1.5964894666314940e+01 -1.4792686100099448e+00 1.9599414145729039e+01 ++659 2.8927171273426492e+01 -2.0867430015088743e+01 -2.7493526699723376e+00 ++282 1.9241235470450871e+01 2.1431506928794700e+01 3.5965209300681700e+01 ++1535 -1.1346934947261580e+01 -3.6906595814321870e+00 7.3534143778692274e-02 ++8383 6.7818520725432228e+00 1.6971006268814461e+00 3.1263947965625580e+00 ++1437 5.6003826346646228e+00 -1.2911634979688955e+00 5.3139980884098712e+00 ++660 1.4998889609830046e+01 2.6760371449264770e+01 -1.4789632659213684e+01 ++8230 -1.5769133516474156e+00 4.0007477486976377e+00 5.2723771453642883e+00 ++994 2.8549212751988956e-01 -2.3203789729971049e+00 -2.3403484847890561e+00 ++8231 -2.4984008995105242e+01 2.6226172308583113e+01 1.8936050093936775e+01 ++2435 5.9869851453289824e+00 6.3223575806554306e+00 -2.7291119662086981e+01 ++996 1.0391501271044133e+01 3.1789802234130047e+00 -1.6301596194326418e+01 ++3202 -7.4171937537142030e-01 3.7379768760696712e+00 -3.6542260727760261e+00 ++3203 1.6666003039969588e+01 -4.9050932380231904e+00 -3.9490508813551446e+00 ++5960 -2.1655662762986363e+01 -6.2841532556022202e+00 3.5108302167167153e+01 ++2434 -9.6925242827011604e-01 -6.9344339593953865e+00 -1.0237397144271567e+00 ++3204 -1.3539258732643109e+01 1.2338363138943496e+00 3.3462339202850808e+00 ++3343 4.9308894972482458e+00 -2.2622827808921713e+00 -1.1912436855300712e+00 ++2436 1.0165629396603288e+01 -7.1050670878306832e+00 -3.0493191293577504e+00 ++2686 -3.8069809024589634e+00 -1.4561181922089075e+00 -2.2851078955676423e+00 ++7783 -5.1859785419138511e+00 -2.6037808960736282e+00 -1.5096957942533213e+00 ++7784 -2.7858630146400404e+01 -6.7805978738681283e+00 2.3949242161680903e+01 ++7785 8.9966706844038420e+00 9.6865875102006509e+00 -3.9191726273033078e-01 ++2688 -1.2944363955494328e+01 -1.9693368224276341e+01 -6.3105757897323631e+00 ++387 -1.3319039834742670e+01 1.5164844247540973e+01 -9.5851075648152158e+00 ++2687 4.7517567404657143e+01 -2.7980517352457454e+01 -1.4482139070168614e+01 ++7586 5.2769293682290082e+00 -4.4842340294312216e+01 -9.1879440280059814e+00 ++1471 2.2555206719605114e+00 7.9597605571398136e+00 3.4280477623821998e-01 ++1473 -8.5258335090675690e+00 1.2414701823143245e+01 -2.0702954259543660e+01 ++2593 -1.7300152379904656e+00 2.6204451811284000e+00 -4.4291510285575137e+00 ++1101 1.7380128810078354e+01 1.2889354395548342e+01 -8.8488796758447439e+00 ++3143 6.1524696491276369e+00 -1.3468374082438466e+01 1.0346131812057989e+01 ++2594 -2.2215150822769370e+01 1.0518792533104007e+01 5.8442877872170795e+00 ++3144 -1.5386782657126608e+00 -1.7169344920249856e+01 2.1428691907132958e+01 ++2460 4.4942972575817839e+00 -1.7726623411487012e+01 -6.5743237947869382e+00 ++2595 8.6391889932173189e+00 4.3412474053325454e+00 2.0512456481595001e+00 ++3142 -7.3701429171087895e-01 -1.7973607901749822e+00 -4.8371332839338317e+00 ++1099 1.2048373112367278e+01 -2.3675588348594641e+00 -6.5220622944145867e-01 ++2459 -7.1977142831786649e+00 1.9281281838095250e+01 1.1919490901361351e+01 ++5471 5.8914307374317589e+00 3.1155920380752040e+01 -4.5778552875678614e+01 ++2941 1.5969070404545087e+00 1.3496343091536629e+00 1.1355192591231256e-01 ++1541 1.3555144213963910e+01 3.8015333300020639e+00 -6.2769522154189721e+00 ++4105 2.5606459934936749e+00 -2.8496782697361717e-01 -1.6552978388968853e+00 ++2458 1.0260971529328804e+01 -1.3967793756089069e+00 4.1797618444894119e-01 ++2943 -2.8707615700707674e+01 -4.3180558540335428e+00 1.7869478115460879e+00 ++4107 -1.8241790111449980e+01 1.7783081457866751e-01 3.6516912610007019e+01 ++1540 -9.5105320070828048e-01 -4.0246028219765346e+00 -4.8159147337083814e+00 ++1542 -1.5082737251076750e+01 1.1822780976631284e+01 -3.3707642782777874e+00 ++8158 -1.2751510990972694e+00 -3.6093915113924226e+00 2.2157489325750159e+00 ++230 7.2562875022918645e+00 -1.4003758300775143e+01 -8.8456223383618706e+00 ++2326 -4.8361012774731318e+00 -5.7410731482919672e+00 5.6350446642657488e+00 ++2942 -2.6506568550595990e+01 2.0940933468912210e+01 -9.4849065083639363e+00 ++231 4.8241390523418798e-01 -1.6392005520588860e+01 1.1739318764082240e+01 ++229 3.0383092780758583e+00 -2.1600285884611292e+00 7.3710358187464953e-01 ++1906 -2.3791914635994744e+00 -1.4211140260110242e+00 1.6119991099314763e+00 ++2328 8.0317021072148691e+00 1.6724430880173010e+01 6.7616965353329828e-01 ++1174 -2.7417555160979852e+00 -1.5533076694719148e+00 8.0248718046867640e-01 ++8418 1.2507511290887110e+00 1.2730631058857201e+01 -1.8421338850367253e+01 ++42 1.2833558299765579e+01 2.8308499869102590e+00 -1.1105376010136319e+00 ++1175 9.9729476654088032e+00 -1.6414974817949130e+01 1.4733063532859397e+01 ++40 -3.3246589564363918e+00 4.9381906299813245e+00 -1.4344391847731515e+00 ++1090 1.5549570012575129e+00 2.0030643455822821e+00 3.2828134181945630e+00 ++41 -2.0001664616824705e+01 -9.6366480445892968e+00 1.1954867506525023e+01 ++8416 3.4511779790378472e+00 3.4113364686793948e+00 -1.0969336380768896e+01 ++6510 -1.6181620613363986e+01 -3.9065334237403615e+00 -1.7035566633664956e+01 ++1176 -2.2982661884702011e+01 -4.1148773537296597e+00 -4.2904360554952659e+00 ++8417 4.4361843685475195e+00 -1.9944626449585424e+01 1.4429443748666580e+01 ++6336 -2.1343340696952073e+00 -1.6436604886133562e+01 -4.0538315382288816e+00 ++2340 1.3349437231078479e+01 -1.1011261982736437e+01 1.1380104288476335e+01 ++3814 1.7945048552674903e+00 2.6652359468567792e+00 5.6413435616775862e+00 ++6508 -6.6132651117699215e-01 1.6629693349945400e+00 -9.8578517240304127e+00 ++3816 1.5478476789990740e+01 9.9349241951421075e+00 6.9021168783561015e-01 ++3815 -7.0666136971748394e-02 -3.3666793004227005e+00 3.2495970269962591e+01 ++6509 -1.7543167463859458e+01 -2.0875781947548241e+01 -4.8788468477258267e+00 ++1376 -8.7518925604285940e+00 -5.3903239317123415e+00 2.0064267857030327e+01 ++3354 -1.8741875609946650e+01 8.0940968827329540e-01 1.8374867324244839e+01 ++1377 1.8132517509739785e+01 -7.6642722411899857e+00 1.4097050724081306e+01 ++1967 -2.7067398467756213e+01 -2.0937328596156856e+01 2.2305508156004766e-01 ++8050 -3.9389956142620646e+00 -4.2334437438134600e+00 4.5373671530645368e+00 ++2339 -1.0267320339677667e+01 -2.9195803039353500e+01 -1.0736714745698983e+01 ++8051 -2.3292625532693840e+01 2.3134253516459818e+01 -7.4979213706770373e+00 ++4994 -3.0555513720856795e+00 1.0591599740119905e+01 -2.4557378531767291e+01 ++5895 -2.4734274696786905e+01 1.9452871780736164e+01 2.2757306095450733e+01 ++2047 -9.7900128526341473e-02 5.4955160713166009e+00 2.8305512242278614e+00 ++4995 5.1367167566142955e+00 -1.1045698272223804e+01 -1.9066014213115444e+01 ++4993 -5.2928950321616020e-01 -2.0301647743036080e+00 3.8201390499855750e+00 ++2048 -1.8239567115424071e+00 9.3413208951515703e+00 1.6661016163917179e+01 ++5893 4.0950289937103834e-01 4.9985273975607702e+00 -1.1272392419690933e+00 ++5894 1.3945583302387059e+01 1.5343435001253338e+01 3.6400034285235141e+00 ++3352 1.8436557062773280e+00 9.8100220259307003e-01 6.8687483212176836e+00 ++281 -3.4422791243100384e+00 9.6216308639370194e+00 4.1226930665091919e+00 ++8385 6.5501879633626832e+00 -2.8815895204292752e+00 -3.8112147213496691e+01 +diff --git a/examples/interface-LAMMPS/H2O_RPBE-D3_external/md.lmp b/examples/interface-LAMMPS/H2O_RPBE-D3_external/md.lmp +new file mode 100644 +index 0000000..17598a4 +--- /dev/null ++++ b/examples/interface-LAMMPS/H2O_RPBE-D3_external/md.lmp +@@ -0,0 +1,48 @@ ++############################################################################### ++# MD simulation for NN water ++############################################################################### ++ ++############################################################################### ++# VARIABLES ++############################################################################### ++clear ++# Configuration files ++variable cfgFile string "h2o_8640_liquid_NpT_RPBE-D3.data" ++# Timesteps ++variable numSteps equal 5 ++variable dt equal 0.0005 ++# NN ++variable nnpCutoff equal 6.36 ++variable nnpDir string "nnp-data" ++# Masses ++variable mass_H equal 1.00794 ++variable mass_O equal 15.9994 ++ ++############################################################################### ++# GENERAL SETUP ++############################################################################### ++units metal ++boundary p p p ++atom_style atomic ++read_data ${cfgFile} ++mass 1 ${mass_H} ++mass 2 ${mass_O} ++timestep ${dt} ++thermo 1 ++ ++############################################################################### ++# NN ++############################################################################### ++pair_style nnp/external "H O" dir ${nnpDir} cflength 1.8897261328 cfenergy 0.0367493254 ++pair_coeff * * ${nnpCutoff} ++ ++############################################################################### ++# INTEGRATOR ++############################################################################### ++fix INT all nve ++dump 1 all atom 1 traj.dump ++ ++############################################################################### ++# SIMULATION ++############################################################################### ++run ${numSteps} +diff --git a/examples/interface-LAMMPS/H2O_RPBE-D3_external/nnp-data/input.nn b/examples/interface-LAMMPS/H2O_RPBE-D3_external/nnp-data/input.nn +new file mode 100644 +index 0000000..1dc1120 +--- /dev/null ++++ b/examples/interface-LAMMPS/H2O_RPBE-D3_external/nnp-data/input.nn +@@ -0,0 +1,175 @@ ++############################################################################### ++# HDNNP for water H2O ++############################################################################### ++# Length unit : Bohr ++# Energy unit : Ha ++# Reference method: RPBE-D3 ++############################################################################### ++ ++############################################################################### ++# DATA SET NORMALIZATION ++############################################################################### ++# This section was automatically added by nnp-norm. ++mean_energy -2.5521343547039809E+01 ++conv_energy 2.4265748255366972E+02 ++conv_length 5.8038448995319847E+00 ++############################################################################### ++ ++############################################################################### ++# GENERAL NNP SETTINGS ++############################################################################### ++number_of_elements 2 # Number of elements. ++elements H O # Specification of elements. ++#atom_energy H -0.45890771 # Free atom reference energy (H). ++#atom_energy O -74.94518524 # Free atom reference energy (O). ++cutoff_type 2 # Cutoff type. ++scale_symmetry_functions # Scale all symmetry functions with min/max values. ++#scale_symmetry_functions_sigma # Scale all symmetry functions with sigma. ++scale_min_short 0.0 # Minimum value for scaling. ++scale_max_short 1.0 # Maximum value for scaling. ++center_symmetry_functions # Center all symmetry functions, i.e. subtract mean value. ++global_hidden_layers_short 2 # Number of hidden layers. ++global_nodes_short 25 25 # Number of nodes in each hidden layer. ++global_activation_short t t l # Activation function for each hidden layer and output layer. ++#normalize_nodes # Normalize input of nodes. ++ ++############################################################################### ++# ADDITIONAL SETTINGS FOR TRAINING ++############################################################################### ++epochs 25 # Number of training epochs. ++updater_type 1 # Weight update method (0 = Gradient Descent, 1 = Kalman filter). ++parallel_mode 4 # Training parallelization used (0 = Serial, 1 = Multi-stream, 2 = MS with PMO). ++update_strategy 0 # Update strategy (0 = Combined, 1 = Per-element). ++selection_mode 2 # Update candidate selection mode (0 = Random, 1 = Sort, 2 = Threshold). ++memorize_symfunc_results # Keep symmetry function results in memory. ++random_seed 2 ++test_fraction 0.1 # Fraction of structures kept for testing. ++use_short_forces # Use forces for training. ++force_weight 10.0 # Weight of force updates relative to energy updates. ++short_energy_fraction 1.000 # Fraction of energy updates per epoch. ++short_force_fraction 0.041 # Fraction of force updates per epoch. ++short_energy_error_threshold 1.00 # RMSE threshold for energy update candidates. ++short_force_error_threshold 1.00 # RMSE threshold for force update candidates. ++rmse_threshold_trials 3 # Maximum number of RMSE threshold trials. ++#repeated_energy_update # After force update perform energy update for corresponding structure. ++#use_old_weights_short # Restart fitting with old weight parameters. ++weights_min -1.0 # Minimum value for initial random weights. ++weights_max 1.0 # Maximum value for initial random weights. ++#precondition_weights # Precondition weights with initial energies. ++#nguyen_widrow_weights_short # Initialize neural network weights according to Nguyen-Widrow scheme. ++write_trainpoints 25 # Write energy comparison. ++write_trainforces 25 # Write force comparison. ++write_weights_epoch # Write weights. ++write_neuronstats 5 10 # Write neuron statistics. ++write_trainlog # Write training log file. ++#################### ++# GRADIENT DESCENT # ++#################### ++gradient_type 0 # Gradient descent type (0 = Fixed step size). ++gradient_eta 1.0E-4 # Gradient descent parameter eta (fixed step size). ++############################ ++# KALMAN FILTER (STANDARD) # ++############################ ++kalman_type 0 # Kalman filter type (0 = Standard, 1 = Fading memory). ++kalman_epsilon 1.0E-2 # General Kalman filter parameter epsilon (sigmoidal: 0.01, linear: 0.001). ++kalman_q0 0.01 # General Kalman filter parameter q0 ("large"). ++kalman_qtau 2.302 # General Kalman filter parameter qtau (2.302 => 1 order of magnitude per epoch). ++kalman_qmin 1.0E-6 # General Kalman filter parameter qmin (typ. 1.0E-6). ++kalman_eta 0.01 # Standard Kalman filter parameter eta (0.001-1.0). ++kalman_etatau 2.302 # Standard Kalman filter parameter etatau (2.302 => 1 order of magnitude per epoch). ++kalman_etamax 1.0 # Standard Kalman filter parameter etamax (1.0+). ++################################# ++# KALMAN FILTER (FADING MEMORY) # ++################################# ++#kalman_type 1 # Kalman filter type (0 = Standard, 1 = Fading memory). ++#kalman_epsilon 1.0E-1 # General Kalman filter parameter epsilon (sigmoidal: 0.01, linear: 0.001). ++#kalman_q0 0.00 # General Kalman filter parameter q0 ("large"). ++#kalman_qtau 2.302 # General Kalman filter parameter qtau (2.302 => 1 order of magnitude per epoch). ++#kalman_qmin 0.0E-6 # General Kalman filter parameter qmin (typ. 1.0E-6). ++#kalman_lambda_short 0.96000 # Fading memory Kalman filter parameter lambda (forgetting factor 0.95-0.99). ++#kalman_nue_short 0.99950 # Fading memory Kalman filter parameter nu (0.99-0.9995). ++ ++############################################################################### ++# SYMMETRY FUNCTIONS ++############################################################################### ++ ++# Radial symmetry function (type 2): ++#symfunction_short 2 ++ ++# Narrow Angular symmetry function (type 3): ++#symfunction_short 3 ++ ++# Wide Angular symmetry function (type 9): ++#symfunction_short 9 ++ ++# radial H H ++symfunction_short H 2 H 0.001 0.0 12.00 ++symfunction_short H 2 H 0.01 0.0 12.00 ++symfunction_short H 2 H 0.03 0.0 12.00 ++symfunction_short H 2 H 0.06 0.0 12.00 ++symfunction_short H 2 H 0.15 1.9 12.00 ++symfunction_short H 2 H 0.30 1.9 12.00 ++symfunction_short H 2 H 0.60 1.9 12.00 ++symfunction_short H 2 H 1.50 1.9 12.00 ++ ++# radial H O / O H ++symfunction_short H 2 O 0.001 0.0 12.00 ++symfunction_short H 2 O 0.01 0.0 12.00 ++symfunction_short H 2 O 0.03 0.0 12.00 ++symfunction_short H 2 O 0.06 0.0 12.00 ++symfunction_short H 2 O 0.15 0.9 12.00 ++symfunction_short H 2 O 0.30 0.9 12.00 ++symfunction_short H 2 O 0.60 0.9 12.00 ++symfunction_short H 2 O 1.50 0.9 12.00 ++ ++symfunction_short O 2 H 0.001 0.0 12.00 ++symfunction_short O 2 H 0.01 0.0 12.00 ++symfunction_short O 2 H 0.03 0.0 12.00 ++symfunction_short O 2 H 0.06 0.0 12.00 ++symfunction_short O 2 H 0.15 0.9 12.00 ++symfunction_short O 2 H 0.30 0.9 12.00 ++symfunction_short O 2 H 0.60 0.9 12.00 ++symfunction_short O 2 H 1.50 0.9 12.00 ++ ++# radial O O ++symfunction_short O 2 O 0.001 0.0 12.00 ++symfunction_short O 2 O 0.01 0.0 12.00 ++symfunction_short O 2 O 0.03 0.0 12.00 ++symfunction_short O 2 O 0.06 0.0 12.00 ++symfunction_short O 2 O 0.15 4.0 12.00 ++symfunction_short O 2 O 0.30 4.0 12.00 ++symfunction_short O 2 O 0.60 4.0 12.00 ++symfunction_short O 2 O 1.50 4.0 12.00 ++ ++# angular ++symfunction_short H 3 O H 0.2 1.0 1.0 12.00000 ++ ++symfunction_short O 3 H H 0.07 1.0 1.0 12.00000 ++symfunction_short H 3 O H 0.07 1.0 1.0 12.00000 ++symfunction_short O 3 H H 0.07 -1.0 1.0 12.00000 ++symfunction_short H 3 O H 0.07 -1.0 1.0 12.00000 ++ ++symfunction_short O 3 H H 0.03 1.0 1.0 12.00000 ++symfunction_short H 3 O H 0.03 1.0 1.0 12.00000 ++symfunction_short O 3 H H 0.03 -1.0 1.0 12.00000 ++symfunction_short H 3 O H 0.03 -1.0 1.0 12.00000 ++ ++symfunction_short O 3 H H 0.01 1.0 4.0 12.00000 ++symfunction_short H 3 O H 0.01 1.0 4.0 12.00000 ++symfunction_short O 3 H H 0.01 -1.0 4.0 12.00000 ++symfunction_short H 3 O H 0.01 -1.0 4.0 12.00000 ++ ++symfunction_short O 3 O H 0.03 1.0 1.0 12.00000 ++symfunction_short O 3 O H 0.03 -1.0 1.0 12.00000 ++symfunction_short O 3 O H 0.001 1.0 4.0 12.00000 ++symfunction_short O 3 O H 0.001 -1.0 4.0 12.00000 ++ ++symfunction_short H 3 O O 0.03 1.0 1.0 12.00000 ++symfunction_short H 3 O O 0.03 -1.0 1.0 12.00000 ++symfunction_short H 3 O O 0.001 1.0 4.0 12.00000 ++symfunction_short H 3 O O 0.001 -1.0 4.0 12.00000 ++ ++symfunction_short O 3 O O 0.03 1.0 1.0 12.00000 ++symfunction_short O 3 O O 0.03 -1.0 1.0 12.00000 ++symfunction_short O 3 O O 0.001 1.0 4.0 12.00000 ++symfunction_short O 3 O O 0.001 -1.0 4.0 12.00000 +diff --git a/examples/interface-LAMMPS/H2O_RPBE-D3_external/nnp-data/nnp-train.log.0000 b/examples/interface-LAMMPS/H2O_RPBE-D3_external/nnp-data/nnp-train.log.0000 +new file mode 100644 +index 0000000..53cbd10 +--- /dev/null ++++ b/examples/interface-LAMMPS/H2O_RPBE-D3_external/nnp-data/nnp-train.log.0000 +@@ -0,0 +1,714 @@ ++ ++*** SETUP: MPI **************************************************************** ++ ++Number of processors: 16 ++Process 1 of 16 (rank 0): n18-040 ++Process 2 of 16 (rank 1): n18-040 ++Process 3 of 16 (rank 2): n18-040 ++Process 4 of 16 (rank 3): n18-040 ++Process 5 of 16 (rank 4): n18-040 ++Process 6 of 16 (rank 5): n18-040 ++Process 7 of 16 (rank 6): n18-040 ++Process 8 of 16 (rank 7): n18-040 ++Process 9 of 16 (rank 8): n18-040 ++Process 10 of 16 (rank 9): n18-040 ++Process 11 of 16 (rank 10): n18-040 ++Process 12 of 16 (rank 11): n18-040 ++Process 13 of 16 (rank 12): n18-040 ++Process 14 of 16 (rank 13): n18-040 ++Process 15 of 16 (rank 14): n18-040 ++Process 16 of 16 (rank 15): n18-040 ++******************************************************************************* ++ ++******************************************************************************* ++ ++ NNP LIBRARY v0.1.0 ++ ------------------ ++ ++Git branch : master ++Git revision: d2f83cd (d2f83cde386d59595aea395bfe3755dccebc195a) ++ ++******************************************************************************* ++ ++*** SETUP: SETTINGS FILE ****************************************************** ++ ++Settings file name: input.nn ++Read 167 lines. ++Found 102 lines with keywords. ++******************************************************************************* ++ ++*** SETUP: NORMALIZATION ****************************************************** ++ ++Data set normalization is used. ++Mean energy per atom : -2.5521343547039809E+01 ++Conversion factor energy : 2.4265748255366972E+02 ++Conversion factor length : 5.8038448995319847E+00 ++******************************************************************************* ++ ++*** SETUP: ELEMENT MAP ******************************************************** ++ ++Number of element strings found: 2 ++Element 0: H ( 1) ++Element 1: O ( 8) ++******************************************************************************* ++ ++*** SETUP: ELEMENTS *********************************************************** ++ ++Number of elements is consistent: 2 ++Atomic energy offsets per element: ++Element 0: 0.00000000E+00 ++Element 1: 0.00000000E+00 ++******************************************************************************* ++ ++*** SETUP: CUTOFF FUNCTIONS *************************************************** ++ ++Parameter alpha for inner cutoff: 0.000000 ++Inner cutoff = Symmetry function cutoff * alpha ++Equal cutoff function type for all symmetry functions: ++CutoffFunction::CT_TANHU (2) ++f(r) = tanh^3(1 - r/rc) ++******************************************************************************* ++ ++*** SETUP: SYMMETRY FUNCTIONS ************************************************* ++ ++Abbreviations: ++-------------- ++ind .... Symmetry function index. ++ec ..... Central atom element. ++ty ..... Symmetry function type. ++e1 ..... Neighbor 1 element. ++e2 ..... Neighbor 2 element. ++eta .... Gaussian width eta. ++rs ..... Shift distance of Gaussian. ++la ..... Angle prefactor lambda. ++zeta ... Angle term exponent zeta. ++rc ..... Cutoff radius. ++ct ..... Cutoff type. ++ca ..... Cutoff alpha. ++ln ..... Line number in settings file. ++ ++Short range atomic symmetry functions element H : ++------------------------------------------------------------------------------- ++ ind ec ty e1 e2 eta rs la zeta rc ct ca ln ++------------------------------------------------------------------------------- ++ 1 H 2 H 2.969E-05 0.000E+00 6.965E+01 2 0.00 98 ++ 2 H 2 O 2.969E-05 0.000E+00 6.965E+01 2 0.00 108 ++ 3 H 2 H 2.969E-04 0.000E+00 6.965E+01 2 0.00 99 ++ 4 H 2 O 2.969E-04 0.000E+00 6.965E+01 2 0.00 109 ++ 5 H 2 H 8.906E-04 0.000E+00 6.965E+01 2 0.00 100 ++ 6 H 2 O 8.906E-04 0.000E+00 6.965E+01 2 0.00 110 ++ 7 H 2 H 1.781E-03 0.000E+00 6.965E+01 2 0.00 101 ++ 8 H 2 O 1.781E-03 0.000E+00 6.965E+01 2 0.00 111 ++ 9 H 2 O 4.453E-03 5.223E+00 6.965E+01 2 0.00 112 ++ 10 H 2 H 4.453E-03 1.103E+01 6.965E+01 2 0.00 102 ++ 11 H 2 O 8.906E-03 5.223E+00 6.965E+01 2 0.00 113 ++ 12 H 2 H 8.906E-03 1.103E+01 6.965E+01 2 0.00 103 ++ 13 H 2 O 1.781E-02 5.223E+00 6.965E+01 2 0.00 114 ++ 14 H 2 H 1.781E-02 1.103E+01 6.965E+01 2 0.00 104 ++ 15 H 2 O 4.453E-02 5.223E+00 6.965E+01 2 0.00 115 ++ 16 H 2 H 4.453E-02 1.103E+01 6.965E+01 2 0.00 105 ++ 17 H 3 O O 2.969E-05 0.000E+00 -1 4.0 6.965E+01 2 0.00 162 ++ 18 H 3 O O 2.969E-05 0.000E+00 1 4.0 6.965E+01 2 0.00 161 ++ 19 H 3 H O 2.969E-04 0.000E+00 -1 4.0 6.965E+01 2 0.00 152 ++ 20 H 3 H O 2.969E-04 0.000E+00 1 4.0 6.965E+01 2 0.00 150 ++ 21 H 3 H O 8.906E-04 0.000E+00 -1 1.0 6.965E+01 2 0.00 147 ++ 22 H 3 O O 8.906E-04 0.000E+00 -1 1.0 6.965E+01 2 0.00 160 ++ 23 H 3 H O 8.906E-04 0.000E+00 1 1.0 6.965E+01 2 0.00 145 ++ 24 H 3 O O 8.906E-04 0.000E+00 1 1.0 6.965E+01 2 0.00 159 ++ 25 H 3 H O 2.078E-03 0.000E+00 -1 1.0 6.965E+01 2 0.00 142 ++ 26 H 3 H O 2.078E-03 0.000E+00 1 1.0 6.965E+01 2 0.00 140 ++ 27 H 3 H O 5.937E-03 0.000E+00 1 1.0 6.965E+01 2 0.00 137 ++------------------------------------------------------------------------------- ++Short range atomic symmetry functions element O : ++------------------------------------------------------------------------------- ++ ind ec ty e1 e2 eta rs la zeta rc ct ca ln ++------------------------------------------------------------------------------- ++ 1 O 2 H 2.969E-05 0.000E+00 6.965E+01 2 0.00 117 ++ 2 O 2 O 2.969E-05 0.000E+00 6.965E+01 2 0.00 127 ++ 3 O 2 H 2.969E-04 0.000E+00 6.965E+01 2 0.00 118 ++ 4 O 2 O 2.969E-04 0.000E+00 6.965E+01 2 0.00 128 ++ 5 O 2 H 8.906E-04 0.000E+00 6.965E+01 2 0.00 119 ++ 6 O 2 O 8.906E-04 0.000E+00 6.965E+01 2 0.00 129 ++ 7 O 2 H 1.781E-03 0.000E+00 6.965E+01 2 0.00 120 ++ 8 O 2 O 1.781E-03 0.000E+00 6.965E+01 2 0.00 130 ++ 9 O 2 H 4.453E-03 5.223E+00 6.965E+01 2 0.00 121 ++ 10 O 2 O 4.453E-03 2.322E+01 6.965E+01 2 0.00 131 ++ 11 O 2 H 8.906E-03 5.223E+00 6.965E+01 2 0.00 122 ++ 12 O 2 O 8.906E-03 2.322E+01 6.965E+01 2 0.00 132 ++ 13 O 2 H 1.781E-02 5.223E+00 6.965E+01 2 0.00 123 ++ 14 O 2 O 1.781E-02 2.322E+01 6.965E+01 2 0.00 133 ++ 15 O 2 H 4.453E-02 5.223E+00 6.965E+01 2 0.00 124 ++ 16 O 2 O 4.453E-02 2.322E+01 6.965E+01 2 0.00 134 ++ 17 O 3 H O 2.969E-05 0.000E+00 -1 4.0 6.965E+01 2 0.00 157 ++ 18 O 3 O O 2.969E-05 0.000E+00 -1 4.0 6.965E+01 2 0.00 167 ++ 19 O 3 H O 2.969E-05 0.000E+00 1 4.0 6.965E+01 2 0.00 156 ++ 20 O 3 O O 2.969E-05 0.000E+00 1 4.0 6.965E+01 2 0.00 166 ++ 21 O 3 H H 2.969E-04 0.000E+00 -1 4.0 6.965E+01 2 0.00 151 ++ 22 O 3 H H 2.969E-04 0.000E+00 1 4.0 6.965E+01 2 0.00 149 ++ 23 O 3 H H 8.906E-04 0.000E+00 -1 1.0 6.965E+01 2 0.00 146 ++ 24 O 3 H O 8.906E-04 0.000E+00 -1 1.0 6.965E+01 2 0.00 155 ++ 25 O 3 O O 8.906E-04 0.000E+00 -1 1.0 6.965E+01 2 0.00 165 ++ 26 O 3 H H 8.906E-04 0.000E+00 1 1.0 6.965E+01 2 0.00 144 ++ 27 O 3 H O 8.906E-04 0.000E+00 1 1.0 6.965E+01 2 0.00 154 ++ 28 O 3 O O 8.906E-04 0.000E+00 1 1.0 6.965E+01 2 0.00 164 ++ 29 O 3 H H 2.078E-03 0.000E+00 -1 1.0 6.965E+01 2 0.00 141 ++ 30 O 3 H H 2.078E-03 0.000E+00 1 1.0 6.965E+01 2 0.00 139 ++------------------------------------------------------------------------------- ++Minimum cutoff radius for element H: 69.646139 ++Minimum cutoff radius for element O: 69.646139 ++Maximum cutoff radius (global) : 69.646139 ++******************************************************************************* ++ ++*** SETUP: SYMMETRY FUNCTION GROUPS ******************************************* ++ ++Abbreviations: ++-------------- ++ind .... Symmetry function group index. ++ec ..... Central atom element. ++ty ..... Symmetry function type. ++e1 ..... Neighbor 1 element. ++e2 ..... Neighbor 2 element. ++eta .... Gaussian width eta. ++rs ..... Shift distance of Gaussian. ++la ..... Angle prefactor lambda. ++zeta ... Angle term exponent zeta. ++rc ..... Cutoff radius. ++ct ..... Cutoff type. ++ca ..... Cutoff alpha. ++ln ..... Line number in settings file. ++mi ..... Member index. ++sfi .... Symmetry function index. ++e ...... Recalculate exponential term. ++ ++Short range atomic symmetry function groups element H : ++------------------------------------------------------------------------------- ++ ind ec ty e1 e2 eta rs la zeta rc ct ca ln mi sfi e ++------------------------------------------------------------------------------- ++ 1 H 2 H * * 6.965E+01 2 0.00 * * * ++ - - - - 2.969E-05 0.000E+00 - - - 97 1 1 ++ - - - - 2.969E-04 0.000E+00 - - - 98 2 3 ++ - - - - 8.906E-04 0.000E+00 - - - 99 3 5 ++ - - - - 1.781E-03 0.000E+00 - - - 100 4 7 ++ - - - - 4.453E-03 1.103E+01 - - - 101 5 10 ++ - - - - 8.906E-03 1.103E+01 - - - 102 6 12 ++ - - - - 1.781E-02 1.103E+01 - - - 103 7 14 ++ - - - - 4.453E-02 1.103E+01 - - - 104 8 16 ++ 2 H 2 O * * 6.965E+01 2 0.00 * * * ++ - - - - 2.969E-05 0.000E+00 - - - 107 1 2 ++ - - - - 2.969E-04 0.000E+00 - - - 108 2 4 ++ - - - - 8.906E-04 0.000E+00 - - - 109 3 6 ++ - - - - 1.781E-03 0.000E+00 - - - 110 4 8 ++ - - - - 4.453E-03 5.223E+00 - - - 111 5 9 ++ - - - - 8.906E-03 5.223E+00 - - - 112 6 11 ++ - - - - 1.781E-02 5.223E+00 - - - 113 7 13 ++ - - - - 4.453E-02 5.223E+00 - - - 114 8 15 ++ 3 H 3 H O * * * * 6.965E+01 2 0.00 * * * * ++ - - - - - 2.969E-04 0.000E+00 -1 4.0 - - - 151 1 19 1 ++ - - - - - 2.969E-04 0.000E+00 1 4.0 - - - 149 2 20 0 ++ - - - - - 8.906E-04 0.000E+00 -1 1.0 - - - 146 3 21 1 ++ - - - - - 8.906E-04 0.000E+00 1 1.0 - - - 144 4 23 0 ++ - - - - - 2.078E-03 0.000E+00 -1 1.0 - - - 141 5 25 1 ++ - - - - - 2.078E-03 0.000E+00 1 1.0 - - - 139 6 26 0 ++ - - - - - 5.937E-03 0.000E+00 1 1.0 - - - 136 7 27 1 ++ 4 H 3 O O * * * * 6.965E+01 2 0.00 * * * * ++ - - - - - 2.969E-05 0.000E+00 -1 4.0 - - - 161 1 17 1 ++ - - - - - 2.969E-05 0.000E+00 1 4.0 - - - 160 2 18 0 ++ - - - - - 8.906E-04 0.000E+00 -1 1.0 - - - 159 3 22 1 ++ - - - - - 8.906E-04 0.000E+00 1 1.0 - - - 158 4 24 0 ++------------------------------------------------------------------------------- ++Short range atomic symmetry function groups element O : ++------------------------------------------------------------------------------- ++ ind ec ty e1 e2 eta rs la zeta rc ct ca ln mi sfi e ++------------------------------------------------------------------------------- ++ 1 O 2 H * * 6.965E+01 2 0.00 * * * ++ - - - - 2.969E-05 0.000E+00 - - - 116 1 1 ++ - - - - 2.969E-04 0.000E+00 - - - 117 2 3 ++ - - - - 8.906E-04 0.000E+00 - - - 118 3 5 ++ - - - - 1.781E-03 0.000E+00 - - - 119 4 7 ++ - - - - 4.453E-03 5.223E+00 - - - 120 5 9 ++ - - - - 8.906E-03 5.223E+00 - - - 121 6 11 ++ - - - - 1.781E-02 5.223E+00 - - - 122 7 13 ++ - - - - 4.453E-02 5.223E+00 - - - 123 8 15 ++ 2 O 2 O * * 6.965E+01 2 0.00 * * * ++ - - - - 2.969E-05 0.000E+00 - - - 126 1 2 ++ - - - - 2.969E-04 0.000E+00 - - - 127 2 4 ++ - - - - 8.906E-04 0.000E+00 - - - 128 3 6 ++ - - - - 1.781E-03 0.000E+00 - - - 129 4 8 ++ - - - - 4.453E-03 2.322E+01 - - - 130 5 10 ++ - - - - 8.906E-03 2.322E+01 - - - 131 6 12 ++ - - - - 1.781E-02 2.322E+01 - - - 132 7 14 ++ - - - - 4.453E-02 2.322E+01 - - - 133 8 16 ++ 3 O 3 H H * * * * 6.965E+01 2 0.00 * * * * ++ - - - - - 2.969E-04 0.000E+00 -1 4.0 - - - 150 1 21 1 ++ - - - - - 2.969E-04 0.000E+00 1 4.0 - - - 148 2 22 0 ++ - - - - - 8.906E-04 0.000E+00 -1 1.0 - - - 145 3 23 1 ++ - - - - - 8.906E-04 0.000E+00 1 1.0 - - - 143 4 26 0 ++ - - - - - 2.078E-03 0.000E+00 -1 1.0 - - - 140 5 29 1 ++ - - - - - 2.078E-03 0.000E+00 1 1.0 - - - 138 6 30 0 ++ 4 O 3 H O * * * * 6.965E+01 2 0.00 * * * * ++ - - - - - 2.969E-05 0.000E+00 -1 4.0 - - - 156 1 17 1 ++ - - - - - 2.969E-05 0.000E+00 1 4.0 - - - 155 2 19 0 ++ - - - - - 8.906E-04 0.000E+00 -1 1.0 - - - 154 3 24 1 ++ - - - - - 8.906E-04 0.000E+00 1 1.0 - - - 153 4 27 0 ++ 5 O 3 O O * * * * 6.965E+01 2 0.00 * * * * ++ - - - - - 2.969E-05 0.000E+00 -1 4.0 - - - 166 1 18 1 ++ - - - - - 2.969E-05 0.000E+00 1 4.0 - - - 165 2 20 0 ++ - - - - - 8.906E-04 0.000E+00 -1 1.0 - - - 164 3 25 1 ++ - - - - - 8.906E-04 0.000E+00 1 1.0 - - - 163 4 28 0 ++------------------------------------------------------------------------------- ++******************************************************************************* ++ ++*** SETUP: NEURAL NETWORKS **************************************************** ++ ++Normalize neurons (all elements): 0 ++------------------------------------------------------------------------------- ++Atomic short range NN for element H : ++Number of weights : 1325 ++Number of biases : 51 ++Number of connections: 1376 ++Architecture 27 25 25 1 ++------------------------------------------------------------------------------- ++ 1 G t t l ++ 2 G t t ++ 3 G t t ++ 4 G t t ++ 5 G t t ++ 6 G t t ++ 7 G t t ++ 8 G t t ++ 9 G t t ++ 10 G t t ++ 11 G t t ++ 12 G t t ++ 13 G t t ++ 14 G t t ++ 15 G t t ++ 16 G t t ++ 17 G t t ++ 18 G t t ++ 19 G t t ++ 20 G t t ++ 21 G t t ++ 22 G t t ++ 23 G t t ++ 24 G t t ++ 25 G t t ++ 26 G ++ 27 G ++------------------------------------------------------------------------------- ++Atomic short range NN for element O : ++Number of weights : 1400 ++Number of biases : 51 ++Number of connections: 1451 ++Architecture 30 25 25 1 ++------------------------------------------------------------------------------- ++ 1 G t t l ++ 2 G t t ++ 3 G t t ++ 4 G t t ++ 5 G t t ++ 6 G t t ++ 7 G t t ++ 8 G t t ++ 9 G t t ++ 10 G t t ++ 11 G t t ++ 12 G t t ++ 13 G t t ++ 14 G t t ++ 15 G t t ++ 16 G t t ++ 17 G t t ++ 18 G t t ++ 19 G t t ++ 20 G t t ++ 21 G t t ++ 22 G t t ++ 23 G t t ++ 24 G t t ++ 25 G t t ++ 26 G ++ 27 G ++ 28 G ++ 29 G ++ 30 G ++------------------------------------------------------------------------------- ++******************************************************************************* ++ ++*** SETUP: SYMMETRY FUNCTION SCALING ****************************************** ++ ++Equal scaling type for all symmetry functions: ++Scaling type::ST_SCALECENTER (3) ++Gs = Smin + (Smax - Smin) * (G - Gmean) / (Gmax - Gmin) ++Smin = 0.000000 ++Smax = 1.000000 ++Symmetry function scaling statistics from file: scaling.data ++------------------------------------------------------------------------------- ++ ++Abbreviations: ++-------------- ++ind ..... Symmetry function index. ++min ..... Minimum symmetry function value. ++max ..... Maximum symmetry function value. ++mean .... Mean symmetry function value. ++sigma ... Standard deviation of symmetry function values. ++sf ...... Scaling factor for derivatives. ++Smin .... Desired minimum scaled symmetry function value. ++Smax .... Desired maximum scaled symmetry function value. ++t ....... Scaling type. ++ ++Scaling data for symmetry functions element H : ++------------------------------------------------------------------------------- ++ ind min max mean sigma sf Smin Smax t ++------------------------------------------------------------------------------- ++ 1 1.09E+00 9.62E+00 2.27E+00 6.79E-01 1.17E-01 0.00 1.00 3 ++ 2 7.33E-01 5.00E+00 1.33E+00 3.39E-01 2.34E-01 0.00 1.00 3 ++ 3 7.60E-01 7.14E+00 1.65E+00 5.08E-01 1.57E-01 0.00 1.00 3 ++ 4 5.48E-01 3.77E+00 1.02E+00 2.54E-01 3.11E-01 0.00 1.00 3 ++ 5 4.01E-01 4.15E+00 9.09E-01 2.98E-01 2.67E-01 0.00 1.00 3 ++ 6 3.62E-01 2.27E+00 6.49E-01 1.48E-01 5.25E-01 0.00 1.00 3 ++ 7 1.89E-01 2.23E+00 4.57E-01 1.60E-01 4.90E-01 0.00 1.00 3 ++ 8 2.67E-01 1.32E+00 4.24E-01 8.05E-02 9.49E-01 0.00 1.00 3 ++ 9 2.45E-01 9.48E-01 3.62E-01 5.30E-02 1.42E+00 0.00 1.00 3 ++ 10 2.22E-01 2.76E+00 5.39E-01 2.01E-01 3.94E-01 0.00 1.00 3 ++ 11 1.47E-01 5.56E-01 2.68E-01 2.62E-02 2.45E+00 0.00 1.00 3 ++ 12 9.91E-02 1.73E+00 2.96E-01 1.16E-01 6.14E-01 0.00 1.00 3 ++ 13 6.51E-02 3.45E-01 1.85E-01 1.97E-02 3.57E+00 0.00 1.00 3 ++ 14 3.17E-02 9.13E-01 1.50E-01 5.35E-02 1.13E+00 0.00 1.00 3 ++ 15 2.92E-03 2.65E-01 7.65E-02 1.88E-02 3.82E+00 0.00 1.00 3 ++ 16 3.21E-04 2.87E-01 4.58E-02 2.33E-02 3.49E+00 0.00 1.00 3 ++ 17 2.47E-04 1.38E-01 1.77E-02 9.75E-03 7.23E+00 0.00 1.00 3 ++ 18 5.10E-03 5.83E-01 2.39E-02 3.78E-02 1.73E+00 0.00 1.00 3 ++ 19 3.23E-04 2.16E-01 1.71E-02 1.40E-02 4.63E+00 0.00 1.00 3 ++ 20 4.96E-02 1.69E+00 1.45E-01 1.10E-01 6.11E-01 0.00 1.00 3 ++ 21 3.41E-03 3.16E-01 1.84E-02 2.01E-02 3.20E+00 0.00 1.00 3 ++ 22 1.31E-04 1.03E-01 6.37E-03 6.61E-03 9.76E+00 0.00 1.00 3 ++ 23 3.38E-02 9.16E-01 8.13E-02 5.79E-02 1.13E+00 0.00 1.00 3 ++ 24 4.17E-04 1.58E-01 4.66E-03 9.86E-03 6.35E+00 0.00 1.00 3 ++ 25 7.35E-04 5.92E-02 3.70E-03 3.31E-03 1.71E+01 0.00 1.00 3 ++ 26 8.98E-03 1.94E-01 2.41E-02 1.10E-02 5.40E+00 0.00 1.00 3 ++ 27 2.12E-04 8.78E-03 2.06E-03 5.88E-04 1.17E+02 0.00 1.00 3 ++------------------------------------------------------------------------------- ++Scaling data for symmetry functions element O : ++------------------------------------------------------------------------------- ++ ind min max mean sigma sf Smin Smax t ++------------------------------------------------------------------------------- ++ 1 1.51E+00 1.00E+01 2.65E+00 6.78E-01 1.18E-01 0.00 1.00 3 ++ 2 4.44E-01 4.62E+00 9.66E-01 3.37E-01 2.39E-01 0.00 1.00 3 ++ 3 1.19E+00 7.53E+00 2.03E+00 5.06E-01 1.58E-01 0.00 1.00 3 ++ 4 2.76E-01 3.39E+00 6.59E-01 2.50E-01 3.21E-01 0.00 1.00 3 ++ 5 8.06E-01 4.54E+00 1.30E+00 2.94E-01 2.68E-01 0.00 1.00 3 ++ 6 1.05E-01 1.89E+00 3.07E-01 1.42E-01 5.60E-01 0.00 1.00 3 ++ 7 5.69E-01 2.62E+00 8.48E-01 1.57E-01 4.89E-01 0.00 1.00 3 ++ 8 2.33E-02 9.36E-01 1.11E-01 6.98E-02 1.10E+00 0.00 1.00 3 ++ 9 5.14E-01 1.85E+00 7.25E-01 9.80E-02 7.46E-01 0.00 1.00 3 ++ 10 1.11E-01 2.91E+00 4.75E-01 2.34E-01 3.57E-01 0.00 1.00 3 ++ 11 3.53E-01 1.07E+00 5.35E-01 4.52E-02 1.39E+00 0.00 1.00 3 ++ 12 3.04E-02 2.53E+00 3.17E-01 2.10E-01 4.00E-01 0.00 1.00 3 ++ 13 1.60E-01 6.63E-01 3.70E-01 3.08E-02 1.99E+00 0.00 1.00 3 ++ 14 2.78E-03 2.30E+00 1.77E-01 1.86E-01 4.35E-01 0.00 1.00 3 ++ 15 9.56E-03 3.91E-01 1.53E-01 2.79E-02 2.62E+00 0.00 1.00 3 ++ 16 3.75E-06 2.04E+00 5.41E-02 1.43E-01 4.91E-01 0.00 1.00 3 ++ 17 2.47E-03 3.43E-01 1.67E-02 2.19E-02 2.93E+00 0.00 1.00 3 ++ 18 1.74E-05 5.63E-02 9.55E-04 3.36E-03 1.78E+01 0.00 1.00 3 ++ 19 5.48E-02 3.02E+00 2.04E-01 2.01E-01 3.37E-01 0.00 1.00 3 ++ 20 1.38E-03 4.99E-01 1.28E-02 3.18E-02 2.01E+00 0.00 1.00 3 ++ 21 6.69E-03 2.67E-01 3.09E-02 1.71E-02 3.84E+00 0.00 1.00 3 ++ 22 1.70E-02 1.42E+00 7.63E-02 9.29E-02 7.14E-01 0.00 1.00 3 ++ 23 1.98E-02 4.08E-01 4.88E-02 2.55E-02 2.58E+00 0.00 1.00 3 ++ 24 5.28E-04 2.33E-01 7.21E-03 1.45E-02 4.30E+00 0.00 1.00 3 ++ 25 1.11E-05 3.53E-02 4.25E-04 2.05E-03 2.83E+01 0.00 1.00 3 ++ 26 1.60E-02 8.22E-01 5.08E-02 5.28E-02 1.24E+00 0.00 1.00 3 ++ 27 3.99E-03 7.86E-01 3.69E-02 5.05E-02 1.28E+00 0.00 1.00 3 ++ 28 4.05E-05 9.84E-02 1.21E-03 5.79E-03 1.02E+01 0.00 1.00 3 ++ 29 6.04E-03 9.93E-02 1.62E-02 5.52E-03 1.07E+01 0.00 1.00 3 ++ 30 2.96E-03 1.55E-01 1.16E-02 8.94E-03 6.59E+00 0.00 1.00 3 ++------------------------------------------------------------------------------- ++******************************************************************************* ++ ++*** SETUP: SYMMETRY FUNCTION STATISTICS *************************************** ++ ++Equal symmetry function statistics for all elements. ++Collect min/max/mean/sigma : 0 ++Collect extrapolation warnings : 0 ++Write extrapolation warnings immediately to stderr: 0 ++Halt on any extrapolation warning : 0 ++******************************************************************************* ++ ++*** SETUP: RANDOM NUMBER GENERATOR ******************************************** ++ ++Random number generator seed: 2 ++Seed for rank 0: 2 ++Seed for rank 1: 1872583848 ++Seed for rank 2: 794921487 ++Seed for rank 3: 111352301 ++Seed for rank 4: 4000937544 ++Seed for rank 5: 2360782358 ++Seed for rank 6: 4070471979 ++Seed for rank 7: 1869695442 ++Seed for rank 8: 2081981515 ++Seed for rank 9: 1805465960 ++Seed for rank 10: 1376693511 ++Seed for rank 11: 1418777250 ++Seed for rank 12: 663257521 ++Seed for rank 13: 878959199 ++Seed for rank 14: 3001592395 ++Seed for rank 15: 2659748565 ++Seed for global RNG: 515183663 ++******************************************************************************* ++ ++*** STRUCTURE DISTRIBUTION **************************************************** ++ ++Reading configurations from data file: input.data. ++Total number of structures: 7241 ++Number of structures per processor: 452 (7) or 453 (9) ++Distributed 7241 structures, 123519504 bytes (117.80 MiB) transferred. ++Number of local structures: 452 ++******************************************************************************* ++ ++*** DEFINE TRAINING/TEST SETS ************************************************* ++ ++Desired test set ratio : 0.100000 ++Total number of energies : 7241 ++Number of training energies : 6533 ++Number of test energies : 708 ++Number of training forces : 1596654 ++Number of test forces : 169290 ++Actual test set fraction : 0.097777 ++******************************************************************************* ++ ++*** WRITE TRAINING/TEST SETS ************************************************** ++ ++Writing training/test set to files: ++ - train.data ++ - test.data ++******************************************************************************* ++ ++*** WEIGHT INITIALIZATION ***************************************************** ++ ++Initial weights selected randomly in interval [-1.000000, 1.000000). ++Weights modified accoring to Glorot Bengio scheme. ++Biases set to zero. ++******************************************************************************* ++ ++*** SETUP: TRAINING *********************************************************** ++ ++Forces will be used for training. ++Force update weight: 1.00E+01 ++Weight update via Kalman filter selected: updaterType::UT_KALMANFILTER (1) ++Multi-stream Kalman filter training, update on rank 0, partial X calculation selected: ParallelMode::PM_MSEKFR0PX (4) ++Number of streams : 16 ++Stream of this processor: 0 ++Combined updater for all elements selected: UpdateStrategy::US_COMBINED (0) ++Number of weight updaters : 1 ++Total fit parameters : 2827 ++Selection mode starting with epoch 0: ++Update candidates chosen randomly above RMSE threshold: SelectionMode::SM_THRESHOLD (2) ++Energy threshold: 1.00 * RMSE(Energy) ++Force threshold: 1.00 * RMSE(Force) ++Maximum number of update candidate trials: 3 ++------------------------------------------------------------------------------- ++Symmetry function memory is reused (HIGH MEMORY USAGE!). ++Training will be stopped after 25 epochs. ++Energy comparison will be written every 25 epochs. ++Force comparison will be written every 25 epochs. ++Weights will be written every 1 epochs. ++Neuron statistics will be written every 5 epochs. ++Up to epoch 10 neuron statistics will be written every epoch. ++Training log with update information will be written to: train-log.out. ++------------------------------------------------------------------------------- ++Fraction of energies used per epoch: 1.0000 ++Fraction of forces used per epoch : 0.0410 ++Projected energy updates per epoch : 408 ( 9.1%) ++Projected forces updates per epoch : 4091 ( 90.9%) ++Total projected updates per epoch : 4500 ++Multi-stream training uses 16 energies/forces per weight update. ++qtau is divided by number of projected updates per epoch. ++etatau is divided by number of projected updates per epoch. ++------------------------------------------------------------------------------- ++Combined weight updater: ++------------------------------------------------------------------------------- ++KalmanType::KT_STANDARD (0) ++sizeState = 2827 ++sizeObservation = 16 ++epsilon = 1.0000E-02 ++q0 = 1.0000E-02 ++qtau = 5.1159E-04 ++qmin = 1.0000E-06 ++eta0 = 1.0000E-02 ++etatau = 5.1159E-04 ++etamax = 1.0000E+00 ++KalmanParallel::KP_PRECALCX (2) ++OpenMP threads used: 1 ++------------------------------------------------------------------------------- ++******************************************************************************* ++ ++*** CALCULATE NEIGHBOR LISTS ************************************************** ++ ++Calculating neighbor lists for all structures. ++Cutoff radius for neighbor lists: 69.646139 ++******************************************************************************* ++ ++*** TRAINING LOOP ************************************************************* ++ ++The training loop output covers different RMSEs, update and ++timing information. The following quantities are organized ++according to the matrix scheme below: ++------------------------------------------------------------------- ++ep ............ Epoch. ++Etrain_phys ... RMSE of training energies per atom (p. u.). ++Etest_phys .... RMSE of test energies per atom (p. u.). ++Etrain_int .... RMSE of training energies per atom (i. u.). ++Etest_int ..... RMSE of test energies per atom (i. u.). ++Ftrain_phys ... RMSE of training forces (p. u.). ++Ftest_phys .... RMSE of test forces (p. u.). ++Ftrain_int .... RMSE of training forces (i. u.). ++Ftest_int ..... RMSE of test forces (i. u.). ++E_count ....... Number of energy updates. ++F_count ....... Number of force updates. ++count ......... Total number of updates. ++t_train ....... Time for training (seconds). ++t_rmse ........ Time for RMSE calculation (seconds). ++t_epoch ....... Total time for this epoch (seconds). ++t_tot ......... Total time for all epochs (seconds). ++Abbreviations: ++ p. u. = physical units. ++ i. u. = internal units. ++Note: RMSEs in internal units (columns 5 + 6) are only present ++ if data set normalization is used. ++------------------------------------------------------------------- ++ 1 2 3 4 5 6 ++energy ep Etrain_phys Etest_phys Etrain_int Etest_int ++forces ep Ftrain_phys Ftest_phys Ftrain_int Ftest_int ++update ep E_count F_count count ++timing ep t_train t_rmse t_epoch t_tot ++------------------------------------------------------------------- ++ENERGY 0 3.72115E-03 3.81895E-03 9.02965E-01 9.26696E-01 ++FORCES 0 2.34072E-02 2.29953E-02 9.78649E-01 9.61428E-01 ++TIMING 0 0.00 30.72 30.75 30.75 ++------ ++ENERGY 1 5.27269E-05 5.44783E-05 1.27946E-02 1.32196E-02 ++FORCES 1 9.78255E-04 9.47430E-04 4.09006E-02 3.96118E-02 ++UPDATE 1 408 4076 4484 ++TIMING 1 547.67 2.61 550.32 581.07 ++------ ++ENERGY 2 9.56678E-05 8.86669E-05 2.32145E-02 2.15157E-02 ++FORCES 2 8.94076E-04 8.74898E-04 3.73811E-02 3.65793E-02 ++UPDATE 2 408 4082 4490 ++TIMING 2 525.97 2.71 528.71 1109.78 ++------ ++ENERGY 3 3.38638E-05 3.30619E-05 8.21730E-03 8.02272E-03 ++FORCES 3 7.89628E-04 7.69554E-04 3.30142E-02 3.21749E-02 ++UPDATE 3 408 3997 4405 ++TIMING 3 517.62 2.69 520.35 1630.13 ++------ ++ENERGY 4 2.69193E-05 2.55573E-05 6.53218E-03 6.20168E-03 ++FORCES 4 7.54758E-04 7.38703E-04 3.15563E-02 3.08850E-02 ++UPDATE 4 408 4143 4551 ++TIMING 4 530.61 2.66 533.30 2163.43 ++------ ++ENERGY 5 3.67487E-05 3.57290E-05 8.91736E-03 8.66991E-03 ++FORCES 5 7.34764E-04 7.34122E-04 3.07203E-02 3.06935E-02 ++UPDATE 5 408 3987 4395 ++TIMING 5 508.88 2.63 511.54 2674.97 ++------ ++ENERGY 6 3.05092E-05 3.02791E-05 7.40328E-03 7.34745E-03 ++FORCES 6 7.24954E-04 7.21860E-04 3.03102E-02 3.01808E-02 ++UPDATE 6 408 4077 4485 ++TIMING 6 520.66 2.68 523.37 3198.34 ++------ ++ENERGY 7 4.44131E-05 4.29940E-05 1.07772E-02 1.04328E-02 ++FORCES 7 7.19542E-04 7.18822E-04 3.00839E-02 3.00538E-02 ++UPDATE 7 408 4151 4559 ++TIMING 7 529.47 2.71 532.21 3730.55 ++------ ++ENERGY 8 3.55360E-05 3.40692E-05 8.62307E-03 8.26716E-03 ++FORCES 8 7.22773E-04 7.20229E-04 3.02190E-02 3.01126E-02 ++UPDATE 8 408 4151 4559 ++TIMING 8 527.71 2.63 530.38 4260.93 ++------ ++ENERGY 9 2.65646E-05 2.57801E-05 6.44610E-03 6.25574E-03 ++FORCES 9 7.14881E-04 7.12744E-04 2.98890E-02 2.97997E-02 ++UPDATE 9 408 4051 4459 ++TIMING 9 515.96 2.67 518.66 4779.59 ++------ ++ENERGY 10 2.74199E-05 2.62896E-05 6.65364E-03 6.37936E-03 ++FORCES 10 7.14391E-04 7.12126E-04 2.98685E-02 2.97738E-02 ++UPDATE 10 408 4054 4462 ++TIMING 10 519.13 2.76 521.92 5301.51 ++------ ++ENERGY 11 2.74124E-05 2.69574E-05 6.65184E-03 6.54141E-03 ++FORCES 11 7.15474E-04 7.13003E-04 2.99138E-02 2.98105E-02 ++UPDATE 11 408 3931 4339 ++TIMING 11 501.49 2.65 504.17 5805.68 ++------ ++ENERGY 12 2.87293E-05 2.82820E-05 6.97137E-03 6.86285E-03 ++FORCES 12 7.14605E-04 7.12197E-04 2.98775E-02 2.97768E-02 ++UPDATE 12 408 4122 4530 ++TIMING 12 526.86 2.66 529.54 6335.22 ++------ ++ENERGY 13 2.50400E-05 2.41467E-05 6.07614E-03 5.85937E-03 ++FORCES 13 7.12309E-04 7.11631E-04 2.97815E-02 2.97531E-02 ++UPDATE 13 408 4009 4417 ++TIMING 13 511.79 2.72 514.54 6849.76 ++------ ++ENERGY 14 3.27553E-05 3.21490E-05 7.94833E-03 7.80119E-03 ++FORCES 14 7.11961E-04 7.10919E-04 2.97669E-02 2.97234E-02 ++UPDATE 14 408 4132 4540 ++TIMING 14 526.43 2.68 529.14 7378.90 ++------ ++ENERGY 15 3.24771E-05 3.11575E-05 7.88081E-03 7.56061E-03 ++FORCES 15 7.07100E-04 7.05472E-04 2.95637E-02 2.94956E-02 ++UPDATE 15 408 4053 4461 ++TIMING 15 515.38 2.65 518.06 7896.96 ++------ ++ENERGY 16 3.12976E-05 3.18343E-05 7.59461E-03 7.72483E-03 ++FORCES 16 7.10094E-04 7.07533E-04 2.96889E-02 2.95818E-02 ++UPDATE 16 408 4104 4512 ++TIMING 16 523.43 2.71 526.17 8423.13 ++------ ++ENERGY 17 2.70985E-05 2.73839E-05 6.57565E-03 6.64491E-03 ++FORCES 17 7.07123E-04 7.06332E-04 2.95647E-02 2.95316E-02 ++UPDATE 17 408 4021 4429 ++TIMING 17 513.31 2.67 516.01 8939.14 ++------ ++ENERGY 18 3.09332E-05 2.91548E-05 7.50617E-03 7.07463E-03 ++FORCES 18 7.05834E-04 7.04317E-04 2.95108E-02 2.94473E-02 ++UPDATE 18 408 4079 4487 ++TIMING 18 521.91 2.66 524.60 9463.74 ++------ ++ENERGY 19 3.26598E-05 3.28139E-05 7.92515E-03 7.96254E-03 ++FORCES 19 7.05070E-04 7.01846E-04 2.94788E-02 2.93440E-02 ++UPDATE 19 408 4033 4441 ++TIMING 19 514.32 2.69 517.05 9980.78 ++------ ++ENERGY 20 2.60466E-05 2.47333E-05 6.32039E-03 6.00173E-03 ++FORCES 20 7.06028E-04 7.04603E-04 2.95189E-02 2.94593E-02 ++UPDATE 20 408 4026 4434 ++TIMING 20 568.05 2.67 570.75 10551.53 ++------ ++ENERGY 21 2.80412E-05 2.81732E-05 6.80440E-03 6.83644E-03 ++FORCES 21 7.11965E-04 7.11953E-04 2.97671E-02 2.97666E-02 ++UPDATE 21 408 4012 4420 ++TIMING 21 518.97 2.80 521.80 11073.33 ++------ ++ENERGY 22 2.64661E-05 2.60412E-05 6.42221E-03 6.31908E-03 ++FORCES 22 7.14539E-04 7.13341E-04 2.98747E-02 2.98246E-02 ++UPDATE 22 408 4038 4446 ++TIMING 22 520.31 2.72 523.07 11596.40 ++------ ++ENERGY 23 3.66545E-05 3.65880E-05 8.89450E-03 8.87835E-03 ++FORCES 23 7.05732E-04 7.05303E-04 2.95065E-02 2.94886E-02 ++UPDATE 23 408 4078 4486 ++TIMING 23 526.46 3.31 529.80 12126.21 ++------ ++ENERGY 24 3.00251E-05 2.86382E-05 7.28581E-03 6.94926E-03 ++FORCES 24 7.05073E-04 7.02898E-04 2.94790E-02 2.93880E-02 ++UPDATE 24 408 3989 4397 ++TIMING 24 515.17 2.68 517.87 12644.08 ++------ ++ENERGY 25 3.24461E-05 3.15622E-05 7.87329E-03 7.65879E-03 ++FORCES 25 7.06710E-04 7.05342E-04 2.95474E-02 2.94902E-02 ++UPDATE 25 408 4053 4461 ++TIMING 25 523.39 3.60 527.02 13171.10 ++******************************************************************************* +diff --git a/examples/interface-LAMMPS/H2O_RPBE-D3_external/nnp-data/scaling.data b/examples/interface-LAMMPS/H2O_RPBE-D3_external/nnp-data/scaling.data +new file mode 100644 +index 0000000..2a9e0ad +--- /dev/null ++++ b/examples/interface-LAMMPS/H2O_RPBE-D3_external/nnp-data/scaling.data +@@ -0,0 +1,72 @@ ++################################################################################ ++# Symmetry function scaling data. ++################################################################################ ++# Col Name Description ++################################################################################ ++# 1 e_index Element index. ++# 2 sf_index Symmetry function index. ++# 3 sf_min Symmetry function minimum. ++# 4 sf_max Symmetry function maximum. ++# 5 sf_mean Symmetry function mean. ++# 6 sf_sigma Symmetry function sigma. ++######################################################################################################################### ++# 1 2 3 4 5 6 ++# e_index sf_index sf_min sf_max sf_mean sf_sigma ++######################################################################################################################### ++ 1 1 1.0882016636170764E+00 9.6166419119419064E+00 2.2691752247542194E+00 6.7883526611658462E-01 ++ 1 2 7.3274438904180561E-01 5.0028559321574191E+00 1.3272332317543580E+00 3.3936750181780473E-01 ++ 1 3 7.6010783783215696E-01 7.1427942966219815E+00 1.6470726712825305E+00 5.0771115927383836E-01 ++ 1 4 5.4842285884800812E-01 3.7661771168267726E+00 1.0163698211361718E+00 2.5362958053787776E-01 ++ 1 5 4.0080665126604625E-01 4.1469832401668629E+00 9.0925040981537897E-01 2.9758019277508319E-01 ++ 1 6 3.6209352253798227E-01 2.2678239402766054E+00 6.4931154122889623E-01 1.4835420345383032E-01 ++ 1 7 1.8919103878435897E-01 2.2292652677252804E+00 4.5693857051003817E-01 1.5976079618578123E-01 ++ 1 8 2.6704178695764313E-01 1.3208742362468955E+00 4.2395636902644862E-01 8.0492394978461931E-02 ++ 1 9 2.4513099752055156E-01 9.4751160662053002E-01 3.6244199023263673E-01 5.2993540556109331E-02 ++ 1 10 2.2248910067848982E-01 2.7596216013647377E+00 5.3891576898130766E-01 2.0137334230483950E-01 ++ 1 11 1.4743601726548086E-01 5.5599270746969276E-01 2.6773972195910817E-01 2.6188094566404998E-02 ++ 1 12 9.9110926426029380E-02 1.7265405335201480E+00 2.9553976311554875E-01 1.1619768775752932E-01 ++ 1 13 6.5093699123904267E-02 3.4521757733971170E-01 1.8521249136783141E-01 1.9741155185936318E-02 ++ 1 14 3.1653527247865069E-02 9.1293170125596168E-01 1.5025164684953513E-01 5.3480187368038674E-02 ++ 1 15 2.9202821602466694E-03 2.6453981776124141E-01 7.6525296616004684E-02 1.8780956137549487E-02 ++ 1 16 3.2145385719803329E-04 2.8696425565429240E-01 4.5792284631233672E-02 2.3263495133568998E-02 ++ 1 17 2.4693757528509622E-04 1.3848731138266304E-01 1.7693289653297604E-02 9.7460303038080908E-03 ++ 1 18 5.0992836797990751E-03 5.8319173651547385E-01 2.3851656540978389E-02 3.7790771891778152E-02 ++ 1 19 3.2282960174310170E-04 2.1613962298381925E-01 1.7072560754702336E-02 1.4026518665786077E-02 ++ 1 20 4.9647513277769700E-02 1.6851617426880194E+00 1.4541325969622534E-01 1.0954306125703028E-01 ++ 1 21 3.4073471604482227E-03 3.1637071808861689E-01 1.8422597685566724E-02 2.0125274191649719E-02 ++ 1 22 1.3121382132811807E-04 1.0258348935693713E-01 6.3684016949344113E-03 6.6071626858835051E-03 ++ 1 23 3.3813162813665906E-02 9.1618560879938926E-01 8.1266384503339575E-02 5.7918502576695730E-02 ++ 1 24 4.1708500446352870E-04 1.5785966980407021E-01 4.6646981268568697E-03 9.8630700614506465E-03 ++ 1 25 7.3528900917695290E-04 5.9225627251013026E-02 3.7042174075139758E-03 3.3118079036492621E-03 ++ 1 26 8.9828333062972592E-03 1.9426085555380754E-01 2.4093377110646338E-02 1.0980657457661532E-02 ++ 1 27 2.1228022180417653E-04 8.7777813240869640E-03 2.0550705761547970E-03 5.8802103858137246E-04 ++ 2 1 1.5142595331454245E+00 1.0005711988559998E+01 2.6544664635087183E+00 6.7806617585688911E-01 ++ 2 2 4.4366445360926199E-01 4.6195409357987076E+00 9.6587051599896101E-01 3.3688559575009042E-01 ++ 2 3 1.1907810568758714E+00 7.5323544094345003E+00 2.0327396422723472E+00 5.0607867531004169E-01 ++ 2 4 2.7576036468694687E-01 3.3862131032504492E+00 6.5929732667024776E-01 2.5004687333979903E-01 ++ 2 5 8.0580777590695674E-01 4.5356481255168557E+00 1.2986230824577940E+00 2.9449908325462404E-01 ++ 2 6 1.0517053799863604E-01 1.8909877539194515E+00 3.0673921331641835E-01 1.4198497108573313E-01 ++ 2 7 5.6949141690859706E-01 2.6154328621607852E+00 8.4791273805289546E-01 1.5714071578589769E-01 ++ 2 8 2.3251646720171416E-02 9.3641034200657891E-01 1.1140979781150941E-01 6.9796654369842781E-02 ++ 2 9 5.1354161698115419E-01 1.8545341781448565E+00 7.2488398046527269E-01 9.8011511620611044E-02 ++ 2 10 1.1057465545812291E-01 2.9121456897811342E+00 4.7474421797982730E-01 2.3441807910092233E-01 ++ 2 11 3.5269317308496489E-01 1.0714592032613128E+00 5.3547944391821678E-01 4.5179661104166338E-02 ++ 2 12 3.0424313539726355E-02 2.5277642768509305E+00 3.1652845366685045E-01 2.1026891409654727E-01 ++ 2 13 1.5980022688828247E-01 6.6348817066386512E-01 3.7042498273566293E-01 3.0753700953611234E-02 ++ 2 14 2.7781847150922931E-03 2.3030057819082539E+00 1.7737800292869690E-01 1.8600239464755819E-01 ++ 2 15 9.5641036809349829E-03 3.9085233064570807E-01 1.5305059323200970E-01 2.7862233984302390E-02 ++ 2 16 3.7500170432292374E-06 2.0367068825281995E+00 5.4144316535640342E-02 1.4305857218443538E-01 ++ 2 17 2.4726232100491033E-03 3.4335400617385042E-01 1.6684597803376652E-02 2.1902951351570905E-02 ++ 2 18 1.7405672406959600E-05 5.6319316766205302E-02 9.5478184601751693E-04 3.3588039002222358E-03 ++ 2 19 5.4785372164647961E-02 3.0182597583971442E+00 2.0392031625072374E-01 2.0088721011517138E-01 ++ 2 20 1.3795234987637416E-03 4.9878800454061323E-01 1.2788265359933434E-02 3.1829452602194934E-02 ++ 2 21 6.6852772684814245E-03 2.6739582842775905E-01 3.0851859894574358E-02 1.7089886758420030E-02 ++ 2 22 1.7021399438214336E-02 1.4167796508898451E+00 7.6274174813506748E-02 9.2852504206357669E-02 ++ 2 23 1.9759831791959857E-02 4.0756378297923890E-01 4.8843503112397949E-02 2.5474332458885439E-02 ++ 2 24 5.2768632746659245E-04 2.3324050667069166E-01 7.2057238727819412E-03 1.4495435261027742E-02 ++ 2 25 1.1144879740881719E-05 3.5285772934088612E-02 4.2545240948261025E-04 2.0471375111485984E-03 ++ 2 26 1.6013752685265073E-02 8.2245409953473059E-01 5.0845479076508403E-02 5.2802834522172923E-02 ++ 2 27 3.9898424495541764E-03 7.8557031440100300E-01 3.6926675414383096E-02 5.0474458307624794E-02 ++ 2 28 4.0523818189746699E-05 9.8448068666705968E-02 1.2119235889230262E-03 5.7945700128174639E-03 ++ 2 29 6.0374649986214514E-03 9.9251766407842473E-02 1.6156539248049700E-02 5.5245068674135743E-03 ++ 2 30 2.9595491075765732E-03 1.5478537567691833E-01 1.1641055270110553E-02 8.9415193910804703E-03 +diff --git a/examples/interface-LAMMPS/H2O_RPBE-D3_external/nnp-data/weights.001.data b/examples/interface-LAMMPS/H2O_RPBE-D3_external/nnp-data/weights.001.data +new file mode 100644 +index 0000000..deb5012 +--- /dev/null ++++ b/examples/interface-LAMMPS/H2O_RPBE-D3_external/nnp-data/weights.001.data +@@ -0,0 +1,1392 @@ ++################################################################################ ++# Neural network connection values (weights and biases). ++################################################################################ ++# Col Name Description ++################################################################################ ++# 1 connection Neural network connection value. ++# 2 t Connection type (a = weight, b = bias). ++# 3 index Index enumerating weights. ++# 4 l_s Starting point layer (end point layer for biases). ++# 5 n_s Starting point neuron in starting layer (end point neuron for biases). ++# 6 l_e End point layer. ++# 7 n_e End point neuron in end layer. ++################################################################################ ++# 1 2 3 4 5 6 7 ++# connection t index l_s n_s l_e n_e ++############################################################ ++ 1.2539155865352127E+00 a 1 0 1 1 1 ++ 2.2490365890661286E+00 a 2 0 1 1 2 ++ 4.9361851928374572E+00 a 3 0 1 1 3 ++ -2.3971991574908125E+00 a 4 0 1 1 4 ++ -1.8596992303156465E+00 a 5 0 1 1 5 ++ 3.8287764168815897E+00 a 6 0 1 1 6 ++ 7.4523181738636106E+00 a 7 0 1 1 7 ++ 6.0971861116881998E+00 a 8 0 1 1 8 ++ -8.7239359226117639E+00 a 9 0 1 1 9 ++ -1.8255232070184267E+01 a 10 0 1 1 10 ++ -7.8065643887610179E+00 a 11 0 1 1 11 ++ 1.4247237398130265E+01 a 12 0 1 1 12 ++ -3.2217879518334338E+00 a 13 0 1 1 13 ++ -5.7395252086520712E+00 a 14 0 1 1 14 ++ 2.0353040522911576E+00 a 15 0 1 1 15 ++ 7.7520578160630560E+00 a 16 0 1 1 16 ++ 2.9357257867412252E+00 a 17 0 1 1 17 ++ -2.9719860930100790E+00 a 18 0 1 1 18 ++ 8.9245382590288980E+00 a 19 0 1 1 19 ++ 6.6848134049442169E+00 a 20 0 1 1 20 ++ -2.2992719903495891E+00 a 21 0 1 1 21 ++ -1.4401533482181721E+01 a 22 0 1 1 22 ++ -2.0574070545285186E+00 a 23 0 1 1 23 ++ -6.3544667277888678E+00 a 24 0 1 1 24 ++ 3.9668360525851707E+00 a 25 0 1 1 25 ++ 1.0930597297534963E+01 a 26 0 2 1 1 ++ 3.0058866618169424E+00 a 27 0 2 1 2 ++ -4.9950943102999927E+00 a 28 0 2 1 3 ++ -1.9930957240687266E+00 a 29 0 2 1 4 ++ 1.6790893133342006E+00 a 30 0 2 1 5 ++ -4.5254006136507128E+00 a 31 0 2 1 6 ++ -9.6165021729265252E+00 a 32 0 2 1 7 ++ -8.7465722730176285E+00 a 33 0 2 1 8 ++ 1.5506950040431201E+01 a 34 0 2 1 9 ++ 2.1903342918227118E+01 a 35 0 2 1 10 ++ -1.0685216745153280E+01 a 36 0 2 1 11 ++ -2.5859690636594280E+01 a 37 0 2 1 12 ++ -3.2423603491405122E+00 a 38 0 2 1 13 ++ 5.3753900550878555E+00 a 39 0 2 1 14 ++ -3.0291935617567991E+00 a 40 0 2 1 15 ++ -1.3534893178408465E+01 a 41 0 2 1 16 ++ -5.7625138055631471E+00 a 42 0 2 1 17 ++ 1.0216765318459601E+01 a 43 0 2 1 18 ++ -1.4416012930050949E+01 a 44 0 2 1 19 ++ -4.7226757471872144E-01 a 45 0 2 1 20 ++ 7.8981385188798026E+00 a 46 0 2 1 21 ++ 1.2202710023744410E+00 a 47 0 2 1 22 ++ 8.0560891210932120E+00 a 48 0 2 1 23 ++ 4.5972445013263297E-01 a 49 0 2 1 24 ++ 1.3374237019728858E+01 a 50 0 2 1 25 ++ -1.0644910441621166E+01 a 51 0 3 1 1 ++ -5.6098794516515920E+00 a 52 0 3 1 2 ++ -1.0236653403367724E+01 a 53 0 3 1 3 ++ 1.3552139405799508E+00 a 54 0 3 1 4 ++ 1.3201025058567883E+00 a 55 0 3 1 5 ++ 1.6531266759009673E+00 a 56 0 3 1 6 ++ -1.0303768926395865E+01 a 57 0 3 1 7 ++ 1.9927521303470008E-01 a 58 0 3 1 8 ++ 8.1216226663758366E+00 a 59 0 3 1 9 ++ 2.1349555016157687E+01 a 60 0 3 1 10 ++ 1.0105416692705148E+01 a 61 0 3 1 11 ++ -1.1444993918278378E+01 a 62 0 3 1 12 ++ 2.9861675555209538E-01 a 63 0 3 1 13 ++ 9.3552992513120543E+00 a 64 0 3 1 14 ++ -2.2844869025933630E+00 a 65 0 3 1 15 ++ -3.8047300595857316E+00 a 66 0 3 1 16 ++ -3.0512161452147448E+00 a 67 0 3 1 17 ++ 2.7887340590896472E+00 a 68 0 3 1 18 ++ -1.5988439945122812E+01 a 69 0 3 1 19 ++ -1.6917164763280326E+01 a 70 0 3 1 20 ++ 3.2170907488709326E+00 a 71 0 3 1 21 ++ 2.1641888770160929E+01 a 72 0 3 1 22 ++ 3.2604671723420497E+00 a 73 0 3 1 23 ++ 1.5230689068493776E+01 a 74 0 3 1 24 ++ -1.4713830039823366E+01 a 75 0 3 1 25 ++ -2.3544214523969775E+00 a 76 0 4 1 1 ++ -5.8299691629399382E+00 a 77 0 4 1 2 ++ 1.7168784391956539E+01 a 78 0 4 1 3 ++ 1.0050003860864617E+01 a 79 0 4 1 4 ++ 3.5168903759752812E+00 a 80 0 4 1 5 ++ -4.4828111046589010E+00 a 81 0 4 1 6 ++ 1.8299193380051442E+01 a 82 0 4 1 7 ++ 6.9717289110204188E+00 a 83 0 4 1 8 ++ -2.0364082994445859E+01 a 84 0 4 1 9 ++ -3.5062338388300589E+01 a 85 0 4 1 10 ++ 1.8010375764887119E+01 a 86 0 4 1 11 ++ 4.2133659287179640E+01 a 87 0 4 1 12 ++ 1.1988736553417061E+01 a 88 0 4 1 13 ++ -1.2351529706885179E+01 a 89 0 4 1 14 ++ 5.4139212296285057E+00 a 90 0 4 1 15 ++ 1.6705967069968899E+01 a 91 0 4 1 16 ++ 8.3219076874511639E+00 a 92 0 4 1 17 ++ -1.8555777504879448E+01 a 93 0 4 1 18 ++ 3.1433889377775369E+01 a 94 0 4 1 19 ++ 6.7043459658252780E-01 a 95 0 4 1 20 ++ -1.3837570456349678E+01 a 96 0 4 1 21 ++ 5.0298368971353791E-01 a 97 0 4 1 22 ++ -2.2656240789613065E+01 a 98 0 4 1 23 ++ -2.4243684644962626E+00 a 99 0 4 1 24 ++ -2.8280330035212309E+01 a 100 0 4 1 25 ++ 4.2306100814115322E+00 a 101 0 5 1 1 ++ 9.9770374716830084E+00 a 102 0 5 1 2 ++ 2.0487048112933808E+00 a 103 0 5 1 3 ++ -1.3702212470739978E+00 a 104 0 5 1 4 ++ 2.8131124422603837E+00 a 105 0 5 1 5 ++ 3.2845640151619522E-03 a 106 0 5 1 6 ++ 2.4065616021196026E+00 a 107 0 5 1 7 ++ -1.0461000723401572E+01 a 108 0 5 1 8 ++ -1.0180720750329515E+01 a 109 0 5 1 9 ++ -8.8668996772076660E+00 a 110 0 5 1 10 ++ 6.5256092481271502E+00 a 111 0 5 1 11 ++ -6.9831054240027211E+00 a 112 0 5 1 12 ++ 4.0892074148312876E+00 a 113 0 5 1 13 ++ -5.1951354450201128E+00 a 114 0 5 1 14 ++ 1.6657989141753051E+00 a 115 0 5 1 15 ++ -7.3542511663155619E+00 a 116 0 5 1 16 ++ 5.1573102842565115E+00 a 117 0 5 1 17 ++ 3.4929930175122172E+00 a 118 0 5 1 18 ++ 2.5382184218789963E+00 a 119 0 5 1 19 ++ 2.0045179007481050E+01 a 120 0 5 1 20 ++ -1.6165269676512768E+00 a 121 0 5 1 21 ++ 2.4869117790922393E+00 a 122 0 5 1 22 ++ 6.0131560843540068E+00 a 123 0 5 1 23 ++ -1.2231651850388728E+01 a 124 0 5 1 24 ++ 3.5372450187997345E+01 a 125 0 5 1 25 ++ -1.0433252604911765E+01 a 126 0 6 1 1 ++ -2.3715834640656657E+00 a 127 0 6 1 2 ++ -1.8239608965373137E+01 a 128 0 6 1 3 ++ -3.6510816169583777E+00 a 129 0 6 1 4 ++ -1.7632327653119535E+01 a 130 0 6 1 5 ++ 1.0040509177650593E+01 a 131 0 6 1 6 ++ -1.5407385349225459E+01 a 132 0 6 1 7 ++ -7.0553605774310779E-01 a 133 0 6 1 8 ++ 1.3204892207903583E+01 a 134 0 6 1 9 ++ 2.9596389655595953E+01 a 135 0 6 1 10 ++ -2.0620173259628203E+01 a 136 0 6 1 11 ++ -3.0803380363815094E+01 a 137 0 6 1 12 ++ -1.4917676387082279E+01 a 138 0 6 1 13 ++ 9.6935054799166185E+00 a 139 0 6 1 14 ++ 4.6937319413252743E+00 a 140 0 6 1 15 ++ -5.0263591258131060E+00 a 141 0 6 1 16 ++ -9.7243575590712439E+00 a 142 0 6 1 17 ++ 1.5625340951727363E+01 a 143 0 6 1 18 ++ -2.8266776356585389E+01 a 144 0 6 1 19 ++ 2.5386057418612946E+00 a 145 0 6 1 20 ++ 1.6302330128073283E+01 a 146 0 6 1 21 ++ -8.5166226512297030E+00 a 147 0 6 1 22 ++ 2.5040570504752605E+01 a 148 0 6 1 23 ++ -8.5008658358878897E-01 a 149 0 6 1 24 ++ 2.0458930574550632E+01 a 150 0 6 1 25 ++ 7.8529627796707677E+00 a 151 0 7 1 1 ++ -4.5279242985866821E+00 a 152 0 7 1 2 ++ 4.7942839133231594E+00 a 153 0 7 1 3 ++ -6.2431002330064649E+00 a 154 0 7 1 4 ++ 4.3358077462982054E+00 a 155 0 7 1 5 ++ -6.8037589596444281E+00 a 156 0 7 1 6 ++ 1.8980667946224101E+00 a 157 0 7 1 7 ++ 1.9802532239433695E+01 a 158 0 7 1 8 ++ 8.4826746941006572E+00 a 159 0 7 1 9 ++ 4.3614399548619884E+00 a 160 0 7 1 10 ++ -1.6073795583709572E+01 a 161 0 7 1 11 ++ 1.6345358363876109E+01 a 162 0 7 1 12 ++ -8.4662611499242502E+00 a 163 0 7 1 13 ++ 8.0952183951712298E-01 a 164 0 7 1 14 ++ -1.1658877435292819E+01 a 165 0 7 1 15 ++ 1.3236001648494756E+01 a 166 0 7 1 16 ++ -1.2875720369407999E+01 a 167 0 7 1 17 ++ -2.0324369268053388E+00 a 168 0 7 1 18 ++ 1.0874203669721311E+01 a 169 0 7 1 19 ++ -1.7284078771261807E+01 a 170 0 7 1 20 ++ -2.9714643625232693E+00 a 171 0 7 1 21 ++ -1.9329510057793893E+01 a 172 0 7 1 22 ++ -1.0307360045133033E+01 a 173 0 7 1 23 ++ 4.2080100442235366E+00 a 174 0 7 1 24 ++ -3.8428801618815640E+01 a 175 0 7 1 25 ++ -5.7115809702208011E+00 a 176 0 8 1 1 ++ 3.7056719936859976E+00 a 177 0 8 1 2 ++ 1.3966886453850773E+01 a 178 0 8 1 3 ++ 1.4914576601367306E+00 a 179 0 8 1 4 ++ 2.3064842131482180E+01 a 180 0 8 1 5 ++ -7.9541458640647837E+00 a 181 0 8 1 6 ++ 1.1404558568383607E+01 a 182 0 8 1 7 ++ -3.6573585449246653E+00 a 183 0 8 1 8 ++ -4.9561031023561952E+00 a 184 0 8 1 9 ++ -1.2066502127308031E+01 a 185 0 8 1 10 ++ 1.1843534640137769E+01 a 186 0 8 1 11 ++ 1.9616511468009570E+01 a 187 0 8 1 12 ++ 1.3417323502712899E+01 a 188 0 8 1 13 ++ -4.0678344152400447E-01 a 189 0 8 1 14 ++ -1.9507569881192218E+01 a 190 0 8 1 15 ++ -6.5169441798944456E+00 a 191 0 8 1 16 ++ 5.2178654198561141E+00 a 192 0 8 1 17 ++ -1.4240290695317738E+01 a 193 0 8 1 18 ++ 2.1343226894748700E+01 a 194 0 8 1 19 ++ -2.7623196634808984E+00 a 195 0 8 1 20 ++ -9.2884558848667620E+00 a 196 0 8 1 21 ++ 6.0789935054152480E+00 a 197 0 8 1 22 ++ -1.6374423786268370E+01 a 198 0 8 1 23 ++ 2.1963692862828306E+00 a 199 0 8 1 24 ++ -1.6477619048440658E+01 a 200 0 8 1 25 ++ -5.4652541826246170E-01 a 201 0 9 1 1 ++ 2.9686567892883864E+00 a 202 0 9 1 2 ++ -6.5132434460788122E+00 a 203 0 9 1 3 ++ -4.8064981499516870E+00 a 204 0 9 1 4 ++ -6.9010601385214585E+00 a 205 0 9 1 5 ++ 6.0243408819244291E+00 a 206 0 9 1 6 ++ -4.7253212010125401E+00 a 207 0 9 1 7 ++ 4.4892697548578031E+00 a 208 0 9 1 8 ++ 2.8691390395969503E+00 a 209 0 9 1 9 ++ 4.8905119819707235E+00 a 210 0 9 1 10 ++ 8.0125760629983089E-01 a 211 0 9 1 11 ++ -7.1577963461867160E+00 a 212 0 9 1 12 ++ -7.1141706979801747E+00 a 213 0 9 1 13 ++ -9.2736585757849166E-01 a 214 0 9 1 14 ++ 1.4028916807873271E+01 a 215 0 9 1 15 ++ -3.6974926166345901E-01 a 216 0 9 1 16 ++ 1.1388278367792175E+00 a 217 0 9 1 17 ++ -6.0994976654902651E+00 a 218 0 9 1 18 ++ -8.0444468725663523E+00 a 219 0 9 1 19 ++ 1.0211480086068931E+00 a 220 0 9 1 20 ++ 8.7528435866785532E+00 a 221 0 9 1 21 ++ -5.2843722120300427E+00 a 222 0 9 1 22 ++ 8.0008339624272278E+00 a 223 0 9 1 23 ++ -1.5207898046701156E+00 a 224 0 9 1 24 ++ 2.7661111317119200E+00 a 225 0 9 1 25 ++ 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2 13 ++ -4.0014319272414542E-02 a 964 1 11 2 14 ++ 3.7179242325207895E-01 a 965 1 11 2 15 ++ 7.8373685085132305E-01 a 966 1 11 2 16 ++ 9.2903895087770283E-01 a 967 1 11 2 17 ++ 7.8090953411929565E-01 a 968 1 11 2 18 ++ 1.2145534685538030E-01 a 969 1 11 2 19 ++ 7.4100895285851753E-01 a 970 1 11 2 20 ++ -7.9996191597108024E-01 a 971 1 11 2 21 ++ -1.0336034984202382E+00 a 972 1 11 2 22 ++ 3.7785839967778578E-01 a 973 1 11 2 23 ++ -1.5501982605341513E+00 a 974 1 11 2 24 ++ -1.5638876377168576E-01 a 975 1 11 2 25 ++ -4.0862357357947632E+00 a 976 1 12 2 1 ++ -4.5447860937015583E-01 a 977 1 12 2 2 ++ 6.0978896114190961E-01 a 978 1 12 2 3 ++ -3.1234430855068102E-01 a 979 1 12 2 4 ++ 7.1238475556186009E-01 a 980 1 12 2 5 ++ -5.0806809158602861E-01 a 981 1 12 2 6 ++ 1.6975884201542528E+00 a 982 1 12 2 7 ++ 5.9503629303958183E-01 a 983 1 12 2 8 ++ -1.1318629144078489E+00 a 984 1 12 2 9 ++ -9.5319931360502086E-01 a 985 1 12 2 10 ++ -4.1720127614679248E-01 a 986 1 12 2 11 ++ -1.9870221259422775E-02 a 987 1 12 2 12 ++ -1.1554153636616458E+00 a 988 1 12 2 13 ++ 2.9172179472727477E-01 a 989 1 12 2 14 ++ 1.2962080417528923E+00 a 990 1 12 2 15 ++ 6.3120710248883072E-01 a 991 1 12 2 16 ++ 4.6124525587351189E-01 a 992 1 12 2 17 ++ -3.2638990170430632E-01 a 993 1 12 2 18 ++ -8.5578386009581864E-01 a 994 1 12 2 19 ++ 4.5034494849101464E-01 a 995 1 12 2 20 ++ -5.7009794317633844E-01 a 996 1 12 2 21 ++ -3.6296376055770369E-01 a 997 1 12 2 22 ++ -7.7180235088913951E-01 a 998 1 12 2 23 ++ 2.9906825459554837E-01 a 999 1 12 2 24 ++ 5.1547081854237442E-01 a 1000 1 12 2 25 ++ -7.1147171866038650E-01 a 1001 1 13 2 1 ++ 2.5533616472015780E-01 a 1002 1 13 2 2 ++ -1.6805084143769664E+00 a 1003 1 13 2 3 ++ -1.4360279577151556E+00 a 1004 1 13 2 4 ++ 1.6236981624756913E-01 a 1005 1 13 2 5 ++ -2.9986730480763552E-01 a 1006 1 13 2 6 ++ 8.9644368547201847E-01 a 1007 1 13 2 7 ++ -3.1600174326085384E-01 a 1008 1 13 2 8 ++ 6.6229418070725221E-01 a 1009 1 13 2 9 ++ 8.8828349481781288E-01 a 1010 1 13 2 10 ++ 1.4958089634861331E+00 a 1011 1 13 2 11 ++ 4.2909779495412720E-01 a 1012 1 13 2 12 ++ 3.2104451593420507E+00 a 1013 1 13 2 13 ++ -3.6430395248485636E-01 a 1014 1 13 2 14 ++ -1.5397347367606027E+00 a 1015 1 13 2 15 ++ -2.8540653890450796E-01 a 1016 1 13 2 16 ++ -9.4744403066936911E-01 a 1017 1 13 2 17 ++ -9.3063775358513945E-01 a 1018 1 13 2 18 ++ -1.1740757703838556E+00 a 1019 1 13 2 19 ++ 3.0877516607240953E+00 a 1020 1 13 2 20 ++ 4.1925229503721850E-01 a 1021 1 13 2 21 ++ 8.6435718774619341E-01 a 1022 1 13 2 22 ++ 6.1556706608264777E+00 a 1023 1 13 2 23 ++ 9.3836879003947971E-01 a 1024 1 13 2 24 ++ -9.8383407514817875E-02 a 1025 1 13 2 25 ++ -1.6301594805577007E+00 a 1026 1 14 2 1 ++ -1.5668841832682863E+00 a 1027 1 14 2 2 ++ 1.0864774409649187E+00 a 1028 1 14 2 3 ++ 5.4679221520765209E-01 a 1029 1 14 2 4 ++ -2.5595346119405066E-01 a 1030 1 14 2 5 ++ 2.5753638271899253E+00 a 1031 1 14 2 6 ++ -1.2060987925979026E-01 a 1032 1 14 2 7 ++ 2.1872813485361081E-01 a 1033 1 14 2 8 ++ 3.2146195516530540E-01 a 1034 1 14 2 9 ++ 1.1328609031214638E+00 a 1035 1 14 2 10 ++ 6.1533394331348246E-01 a 1036 1 14 2 11 ++ -5.4737671046525105E-01 a 1037 1 14 2 12 ++ 1.1053993063535703E+00 a 1038 1 14 2 13 ++ -8.5533217578150822E-01 a 1039 1 14 2 14 ++ 1.0442995577946410E+00 a 1040 1 14 2 15 ++ 3.4775232765691383E-01 a 1041 1 14 2 16 ++ 1.4598545739773818E+00 a 1042 1 14 2 17 ++ -6.1993931948399261E-01 a 1043 1 14 2 18 ++ 7.3852685191309575E-01 a 1044 1 14 2 19 ++ 4.5902009626552193E-01 a 1045 1 14 2 20 ++ 1.2464402173099479E-01 a 1046 1 14 2 21 ++ -6.7358191994639882E-01 a 1047 1 14 2 22 ++ 2.1039506751744477E+00 a 1048 1 14 2 23 ++ 5.4851288860040280E-02 a 1049 1 14 2 24 ++ 9.7489591141143539E-01 a 1050 1 14 2 25 ++ -2.1631968448494212E+00 a 1051 1 15 2 1 ++ -1.2727129430492068E-01 a 1052 1 15 2 2 ++ 5.1091627066580747E-01 a 1053 1 15 2 3 ++ 5.7534648199758043E-01 a 1054 1 15 2 4 ++ -1.2037493386091171E-01 a 1055 1 15 2 5 ++ 7.5399155374626403E-01 a 1056 1 15 2 6 ++ -7.7261380985978678E-02 a 1057 1 15 2 7 ++ -6.7025079504583596E-01 a 1058 1 15 2 8 ++ -7.8883860754795421E-01 a 1059 1 15 2 9 ++ 3.3888713523272701E-01 a 1060 1 15 2 10 ++ 2.6385317181624623E-01 a 1061 1 15 2 11 ++ -1.2070172511181789E+00 a 1062 1 15 2 12 ++ -2.4873336888385603E-01 a 1063 1 15 2 13 ++ -3.8721462941389916E-02 a 1064 1 15 2 14 ++ 3.0335144276674625E-01 a 1065 1 15 2 15 ++ -7.7679943247249666E-02 a 1066 1 15 2 16 ++ 1.9243207289568867E+00 a 1067 1 15 2 17 ++ 8.5144075649928463E-01 a 1068 1 15 2 18 ++ 1.1835117649913056E+00 a 1069 1 15 2 19 ++ 1.0314075791319242E+00 a 1070 1 15 2 20 ++ 4.7979249547225589E-01 a 1071 1 15 2 21 ++ -5.4753258863123311E-01 a 1072 1 15 2 22 ++ 4.2043672983497160E-01 a 1073 1 15 2 23 ++ -2.2100361146596743E+00 a 1074 1 15 2 24 ++ 4.8022559923156283E-01 a 1075 1 15 2 25 ++ 6.1043577181395725E-01 a 1076 1 16 2 1 ++ -2.2995879551535903E+00 a 1077 1 16 2 2 ++ -2.4125695056542629E+00 a 1078 1 16 2 3 ++ 1.6401971344031188E+00 a 1079 1 16 2 4 ++ 2.7596304155826910E+00 a 1080 1 16 2 5 ++ -1.7012960702445470E+00 a 1081 1 16 2 6 ++ 5.8020616848999120E+00 a 1082 1 16 2 7 ++ -1.5987839635103624E+00 a 1083 1 16 2 8 ++ 1.9202596834934125E+00 a 1084 1 16 2 9 ++ 1.3609406382198073E+00 a 1085 1 16 2 10 ++ 3.4521770240453185E+00 a 1086 1 16 2 11 ++ 9.7625903603901429E-02 a 1087 1 16 2 12 ++ -3.0007838094883166E+00 a 1088 1 16 2 13 ++ 5.8195191348921516E-01 a 1089 1 16 2 14 ++ 1.8956029574690589E+00 a 1090 1 16 2 15 ++ 2.3234817041452124E-01 a 1091 1 16 2 16 ++ 1.1632750419735625E+00 a 1092 1 16 2 17 ++ 3.4156738519131671E+00 a 1093 1 16 2 18 ++ -3.2336496919934206E+00 a 1094 1 16 2 19 ++ -7.3798227198293331E-01 a 1095 1 16 2 20 ++ 3.3624363552486471E+00 a 1096 1 16 2 21 ++ -1.0132468162040502E+00 a 1097 1 16 2 22 ++ 3.7056369669165354E-02 a 1098 1 16 2 23 ++ -1.8312393074518960E+00 a 1099 1 16 2 24 ++ 4.5500578248263041E-01 a 1100 1 16 2 25 ++ 2.2302269048313073E+00 a 1101 1 17 2 1 ++ 1.6214906410771059E+00 a 1102 1 17 2 2 ++ 1.6349509659918811E+00 a 1103 1 17 2 3 ++ 5.4145408574619934E-02 a 1104 1 17 2 4 ++ 4.3252906684142584E-01 a 1105 1 17 2 5 ++ -1.3736969218541635E+00 a 1106 1 17 2 6 ++ 2.8184234047867172E+00 a 1107 1 17 2 7 ++ 2.8896867628176515E+00 a 1108 1 17 2 8 ++ 1.4299248969157874E-01 a 1109 1 17 2 9 ++ 1.9927781151509179E+00 a 1110 1 17 2 10 ++ 2.3711262701763500E+00 a 1111 1 17 2 11 ++ 1.3223116695652687E-01 a 1112 1 17 2 12 ++ -3.4794814095323376E+00 a 1113 1 17 2 13 ++ 1.1510988640273812E+00 a 1114 1 17 2 14 ++ -3.3985921784982023E+00 a 1115 1 17 2 15 ++ 1.0076465563953010E+00 a 1116 1 17 2 16 ++ -8.3104650289513449E-01 a 1117 1 17 2 17 ++ 1.3398030994767187E+00 a 1118 1 17 2 18 ++ 3.8575481988101741E+00 a 1119 1 17 2 19 ++ -8.6313597613197934E-01 a 1120 1 17 2 20 ++ 1.0420089629653122E+00 a 1121 1 17 2 21 ++ -8.3635927268506283E-01 a 1122 1 17 2 22 ++ 2.9149953695805464E+00 a 1123 1 17 2 23 ++ 2.4188178674036467E-01 a 1124 1 17 2 24 ++ -1.0422371721462642E+00 a 1125 1 17 2 25 ++ -9.8074696676452633E-01 a 1126 1 18 2 1 ++ -7.0261356217276538E-01 a 1127 1 18 2 2 ++ -1.5539162592863331E+00 a 1128 1 18 2 3 ++ 2.5663709887311525E-01 a 1129 1 18 2 4 ++ 1.1790597159349452E+00 a 1130 1 18 2 5 ++ -5.1283413704919667E-01 a 1131 1 18 2 6 ++ 2.8209081194780357E+00 a 1132 1 18 2 7 ++ -2.9530441812628777E-01 a 1133 1 18 2 8 ++ 1.1911675111813969E+00 a 1134 1 18 2 9 ++ -7.1781562917361630E-01 a 1135 1 18 2 10 ++ 7.5615420324814075E-01 a 1136 1 18 2 11 ++ 1.0383917710970614E+00 a 1137 1 18 2 12 ++ -7.4096563311439467E-01 a 1138 1 18 2 13 ++ -2.7861243720701795E-01 a 1139 1 18 2 14 ++ 6.9344913926308305E-01 a 1140 1 18 2 15 ++ 7.2770779951192111E-01 a 1141 1 18 2 16 ++ 1.7348650121938709E+00 a 1142 1 18 2 17 ++ 7.2380729647406006E-01 a 1143 1 18 2 18 ++ -2.1671682060080908E+00 a 1144 1 18 2 19 ++ -1.8448084445689281E-01 a 1145 1 18 2 20 ++ 1.3024719111160912E+00 a 1146 1 18 2 21 ++ -1.2909789979215052E+00 a 1147 1 18 2 22 ++ -2.0330008356136617E+00 a 1148 1 18 2 23 ++ 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7.9199978603495880E-01 a 1172 1 19 2 22 ++ 1.3566279316779111E+00 a 1173 1 19 2 23 ++ -6.4989908124401896E-01 a 1174 1 19 2 24 ++ -1.2130061691278531E+00 a 1175 1 19 2 25 ++ 2.1718589739533791E+00 a 1176 1 20 2 1 ++ 2.9938291414473661E-01 a 1177 1 20 2 2 ++ 9.2914772861453521E-01 a 1178 1 20 2 3 ++ 1.7565171250248528E+00 a 1179 1 20 2 4 ++ -1.7171376009305626E+00 a 1180 1 20 2 5 ++ 2.8704512164424800E+00 a 1181 1 20 2 6 ++ -4.0609063853165461E-01 a 1182 1 20 2 7 ++ -8.8956304852711987E-01 a 1183 1 20 2 8 ++ 1.5588822278177381E+00 a 1184 1 20 2 9 ++ -5.3859945323628011E-01 a 1185 1 20 2 10 ++ -8.9087250387841876E-01 a 1186 1 20 2 11 ++ -8.9835382331213787E-01 a 1187 1 20 2 12 ++ -1.1369908152037626E-01 a 1188 1 20 2 13 ++ -5.7966570046060373E-01 a 1189 1 20 2 14 ++ 1.1066980646243854E+00 a 1190 1 20 2 15 ++ 3.1244375834572546E-01 a 1191 1 20 2 16 ++ 2.1974097139332476E+00 a 1192 1 20 2 17 ++ -7.6349397720541767E-01 a 1193 1 20 2 18 ++ -3.6503418073743810E-01 a 1194 1 20 2 19 ++ 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-7.7527928990984052E-01 a 1218 1 21 2 18 ++ 2.6159175407438195E-01 a 1219 1 21 2 19 ++ -2.6604337400489050E-02 a 1220 1 21 2 20 ++ -4.6552795168897604E-01 a 1221 1 21 2 21 ++ 1.1611386377657384E+00 a 1222 1 21 2 22 ++ -1.2972265245341139E+00 a 1223 1 21 2 23 ++ 1.8117173751313085E+00 a 1224 1 21 2 24 ++ 1.0433495561237927E+00 a 1225 1 21 2 25 ++ 1.5410314634266913E+00 a 1226 1 22 2 1 ++ 6.6201420998527072E-01 a 1227 1 22 2 2 ++ 1.1189293597068475E+00 a 1228 1 22 2 3 ++ -1.1536147566508355E+00 a 1229 1 22 2 4 ++ -8.4859080711662893E-01 a 1230 1 22 2 5 ++ 3.7903158089014494E-01 a 1231 1 22 2 6 ++ -2.6461659405296234E+00 a 1232 1 22 2 7 ++ 2.2472472042954434E+00 a 1233 1 22 2 8 ++ -9.2281733258289744E-01 a 1234 1 22 2 9 ++ 8.7312141982063785E-01 a 1235 1 22 2 10 ++ -4.3593190134289528E-01 a 1236 1 22 2 11 ++ 5.1912574126564559E-01 a 1237 1 22 2 12 ++ -5.9029854481930821E-01 a 1238 1 22 2 13 ++ -7.2255183403800793E-01 a 1239 1 22 2 14 ++ 4.1024670935059383E-02 a 1240 1 22 2 15 ++ 2.0425371936604741E-01 a 1241 1 22 2 16 ++ -1.0394832812330597E+00 a 1242 1 22 2 17 ++ 4.7202219372950349E-01 a 1243 1 22 2 18 ++ -1.9958648332222221E-03 a 1244 1 22 2 19 ++ -1.4664186611455649E-02 a 1245 1 22 2 20 ++ 1.0689476163444707E+00 a 1246 1 22 2 21 ++ 8.4484833020425232E-01 a 1247 1 22 2 22 ++ -1.4147373614558330E+00 a 1248 1 22 2 23 ++ 1.9187324467269602E+00 a 1249 1 22 2 24 ++ 1.5330124676330812E+00 a 1250 1 22 2 25 ++ 2.3019050197742894E+00 a 1251 1 23 2 1 ++ -1.3828322911066271E-01 a 1252 1 23 2 2 ++ -2.3555430378419923E-01 a 1253 1 23 2 3 ++ -1.3434989779696097E-01 a 1254 1 23 2 4 ++ 3.7852663531566189E-01 a 1255 1 23 2 5 ++ 9.8266847359694973E-02 a 1256 1 23 2 6 ++ 3.2721968443206462E-01 a 1257 1 23 2 7 ++ -3.7061171550241617E-01 a 1258 1 23 2 8 ++ 2.2862436245090851E+00 a 1259 1 23 2 9 ++ 1.7674065728047832E+00 a 1260 1 23 2 10 ++ -5.2627257197444939E-02 a 1261 1 23 2 11 ++ 9.4094481148145870E-01 a 1262 1 23 2 12 ++ 1.0616552648143298E+00 a 1263 1 23 2 13 ++ -1.6065739188681796E-01 a 1264 1 23 2 14 ++ 1.6833160475834315E+00 a 1265 1 23 2 15 ++ -5.5679530352182072E-01 a 1266 1 23 2 16 ++ 4.2170082515325280E-01 a 1267 1 23 2 17 ++ 1.8142946234467967E+00 a 1268 1 23 2 18 ++ -6.0004075552166369E-01 a 1269 1 23 2 19 ++ 8.6767695096505049E-01 a 1270 1 23 2 20 ++ 1.7471709925670367E-01 a 1271 1 23 2 21 ++ 6.3494817986861019E-01 a 1272 1 23 2 22 ++ 7.9839233743975266E-02 a 1273 1 23 2 23 ++ -8.7497499907984810E-01 a 1274 1 23 2 24 ++ -2.1279336414401262E-01 a 1275 1 23 2 25 ++ -1.0628518357816100E+01 a 1276 1 24 2 1 ++ -3.4149879843865938E-01 a 1277 1 24 2 2 ++ -4.0534872173827868E-01 a 1278 1 24 2 3 ++ 1.0980204380257913E-01 a 1279 1 24 2 4 ++ 1.8376924276804879E-01 a 1280 1 24 2 5 ++ 8.5047887536146360E-01 a 1281 1 24 2 6 ++ 4.3913590571042438E-01 a 1282 1 24 2 7 ++ 2.7167430357232609E+00 a 1283 1 24 2 8 ++ 2.9682659556600960E-01 a 1284 1 24 2 9 ++ -1.6032245851281013E+00 a 1285 1 24 2 10 ++ -6.7567048640865046E-01 a 1286 1 24 2 11 ++ -1.5253382251900995E+00 a 1287 1 24 2 12 ++ -6.7540631566041298E-01 a 1288 1 24 2 13 ++ -1.4565321192168545E+00 a 1289 1 24 2 14 ++ -1.3315414628143039E+00 a 1290 1 24 2 15 ++ 1.2552098425264056E+00 a 1291 1 24 2 16 ++ -1.1701558601459501E+00 a 1292 1 24 2 17 ++ 2.1967564647703792E+00 a 1293 1 24 2 18 ++ 3.6767594091430167E-01 a 1294 1 24 2 19 ++ 1.4791781996464841E+00 a 1295 1 24 2 20 ++ -2.4597335939693896E+00 a 1296 1 24 2 21 ++ 1.8222789722776007E+00 a 1297 1 24 2 22 ++ -2.4818384588216302E+00 a 1298 1 24 2 23 ++ -1.3359962912345340E+00 a 1299 1 24 2 24 ++ -1.6060924344568878E-02 a 1300 1 24 2 25 ++ -1.1558703878945702E+00 a 1301 1 25 2 1 ++ 5.5859771317693908E-02 a 1302 1 25 2 2 ++ -1.9275021348316721E+00 a 1303 1 25 2 3 ++ 4.2881321046205173E-01 a 1304 1 25 2 4 ++ 6.6308764508018558E-01 a 1305 1 25 2 5 ++ -2.5357661809360188E-01 a 1306 1 25 2 6 ++ 7.7965409617466697E-01 a 1307 1 25 2 7 ++ -1.9470416731652336E+00 a 1308 1 25 2 8 ++ 2.0923659915641873E-01 a 1309 1 25 2 9 ++ 8.9211452410465542E-01 a 1310 1 25 2 10 ++ -1.9807939822570442E-01 a 1311 1 25 2 11 ++ -5.0922943173038127E-01 a 1312 1 25 2 12 ++ 1.3378430979044107E+00 a 1313 1 25 2 13 ++ -6.8964614083753073E-01 a 1314 1 25 2 14 ++ 7.6939619343191556E-01 a 1315 1 25 2 15 ++ -1.5783243312480257E+00 a 1316 1 25 2 16 ++ 2.3586020281744577E+00 a 1317 1 25 2 17 ++ -5.1641666185758928E-01 a 1318 1 25 2 18 ++ 1.0291540870545792E+00 a 1319 1 25 2 19 ++ 1.5269830348487650E+00 a 1320 1 25 2 20 ++ -2.8987700591417855E+00 a 1321 1 25 2 21 ++ 9.0207337792476916E-01 a 1322 1 25 2 22 ++ 1.9890049402284911E+00 a 1323 1 25 2 23 ++ 3.9387622927433424E-01 a 1324 1 25 2 24 ++ 9.9397126232482103E-01 a 1325 1 25 2 25 ++ 2.5306467041996967E+00 b 1326 2 1 ++ 3.1633393474977245E+00 b 1327 2 2 ++ -1.1644295509710691E+00 b 1328 2 3 ++ -5.7686722641223600E+00 b 1329 2 4 ++ 2.0065022303893989E+00 b 1330 2 5 ++ -5.9106057000795840E+00 b 1331 2 6 ++ -1.1326093285804056E+01 b 1332 2 7 ++ -3.9025063397327071E+00 b 1333 2 8 ++ 4.4520505166676267E+00 b 1334 2 9 ++ -1.7352681951318241E+00 b 1335 2 10 ++ -2.1518912430432668E+00 b 1336 2 11 ++ 5.0463376560082969E+00 b 1337 2 12 ++ -2.2614514173852837E-01 b 1338 2 13 ++ -4.1454590614747211E+00 b 1339 2 14 ++ 1.6688417293495756E+00 b 1340 2 15 ++ -5.8649976938793378E+00 b 1341 2 16 ++ -3.8350084459541849E+00 b 1342 2 17 ++ 1.3730477223722950E+00 b 1343 2 18 ++ 1.8506935712854127E+00 b 1344 2 19 ++ 5.7362757779153428E+00 b 1345 2 20 ++ 7.2901484895568780E+00 b 1346 2 21 ++ 3.9773783666446022E-01 b 1347 2 22 ++ -6.1298011242151409E+00 b 1348 2 23 ++ 9.9698755072742991E+00 b 1349 2 24 ++ 1.1801564149295556E+00 b 1350 2 25 ++ 1.2704098997067026E+01 a 1351 2 1 3 1 ++ 1.5947733940307620E+00 a 1352 2 2 3 1 ++ -1.6022927057878529E+00 a 1353 2 3 3 1 ++ -1.5507258540777733E+00 a 1354 2 4 3 1 ++ 1.8696884022727636E+00 a 1355 2 5 3 1 ++ -8.2051908880071633E-01 a 1356 2 6 3 1 ++ 9.4325719092522542E-01 a 1357 2 7 3 1 ++ 2.4098435369626174E+00 a 1358 2 8 3 1 ++ 1.4100759633042474E+00 a 1359 2 9 3 1 ++ -1.4613034838529613E+00 a 1360 2 10 3 1 ++ 1.0296574685193380E+00 a 1361 2 11 3 1 ++ 1.2413851904356363E+00 a 1362 2 12 3 1 ++ -6.3168181712211169E-01 a 1363 2 13 3 1 ++ 7.6424175125347729E+00 a 1364 2 14 3 1 ++ -1.3477038299214714E+00 a 1365 2 15 3 1 ++ -1.6064659765754943E+00 a 1366 2 16 3 1 ++ -8.9624380518145874E-01 a 1367 2 17 3 1 ++ -1.0509865792522375E+00 a 1368 2 18 3 1 ++ 8.1847872933853638E-01 a 1369 2 19 3 1 ++ 1.2845504810303034E+00 a 1370 2 20 3 1 ++ -5.1879822944368881E-01 a 1371 2 21 3 1 ++ -7.2018714033119180E-01 a 1372 2 22 3 1 ++ 5.9870832883780798E+00 a 1373 2 23 3 1 ++ -6.0589155387470683E-01 a 1374 2 24 3 1 ++ 5.0177609140285355E+00 a 1375 2 25 3 1 ++ 9.7386086372975722E+00 b 1376 3 1 +diff --git a/examples/interface-LAMMPS/H2O_RPBE-D3_external/nnp-data/weights.008.data b/examples/interface-LAMMPS/H2O_RPBE-D3_external/nnp-data/weights.008.data +new file mode 100644 +index 0000000..fbdbaa1 +--- /dev/null ++++ b/examples/interface-LAMMPS/H2O_RPBE-D3_external/nnp-data/weights.008.data +@@ -0,0 +1,1467 @@ ++################################################################################ ++# Neural network connection values (weights and biases). ++################################################################################ ++# Col Name Description ++################################################################################ ++# 1 connection Neural network connection value. ++# 2 t Connection type (a = weight, b = bias). ++# 3 index Index enumerating weights. ++# 4 l_s Starting point layer (end point layer for biases). ++# 5 n_s Starting point neuron in starting layer (end point neuron for biases). ++# 6 l_e End point layer. ++# 7 n_e End point neuron in end layer. ++################################################################################ ++# 1 2 3 4 5 6 7 ++# connection t index l_s n_s l_e n_e ++############################################################ ++ -4.2252995889643252E-01 a 1 0 1 1 1 ++ -6.0555645962054347E+00 a 2 0 1 1 2 ++ 1.4040722027928377E+01 a 3 0 1 1 3 ++ -2.7041370011942618E+00 a 4 0 1 1 4 ++ -3.8202743208058858E+00 a 5 0 1 1 5 ++ -3.3612643261393358E+00 a 6 0 1 1 6 ++ -2.0418101025905258E+00 a 7 0 1 1 7 ++ 7.5707237340996727E+00 a 8 0 1 1 8 ++ -5.8098755815926548E+00 a 9 0 1 1 9 ++ -6.0966886893925210E-01 a 10 0 1 1 10 ++ 5.8061564015115206E+00 a 11 0 1 1 11 ++ -1.5509339733099867E+00 a 12 0 1 1 12 ++ 1.9747395485200818E+00 a 13 0 1 1 13 ++ 4.5260782279680539E-01 a 14 0 1 1 14 ++ 9.9210415760283279E+00 a 15 0 1 1 15 ++ -6.5078831481547121E+00 a 16 0 1 1 16 ++ -3.4768832871318085E+00 a 17 0 1 1 17 ++ -1.9463994340943838E+00 a 18 0 1 1 18 ++ -3.4186058699290269E+00 a 19 0 1 1 19 ++ 1.2263643166698479E+00 a 20 0 1 1 20 ++ -5.9171161834436594E+00 a 21 0 1 1 21 ++ 1.8436267358458363E+00 a 22 0 1 1 22 ++ -2.3139530616378448E+00 a 23 0 1 1 23 ++ -1.7228542411478951E+01 a 24 0 1 1 24 ++ 2.2888610253215895E+00 a 25 0 1 1 25 ++ 8.0819405565169262E+00 a 26 0 2 1 1 ++ 8.0066409422078735E+00 a 27 0 2 1 2 ++ -2.8439251469462398E+01 a 28 0 2 1 3 ++ -1.1146087290797917E+01 a 29 0 2 1 4 ++ -7.5292172093563314E+00 a 30 0 2 1 5 ++ -4.0783685663337641E+00 a 31 0 2 1 6 ++ -4.4130406528599337E+00 a 32 0 2 1 7 ++ 1.0563249167508673E+01 a 33 0 2 1 8 ++ 1.0933105521974941E+01 a 34 0 2 1 9 ++ -1.1646509907117448E+01 a 35 0 2 1 10 ++ -7.5007478428041727E+00 a 36 0 2 1 11 ++ 7.7790182254249176E+00 a 37 0 2 1 12 ++ 1.1567034492555623E+01 a 38 0 2 1 13 ++ -4.2051741520233508E+00 a 39 0 2 1 14 ++ 3.1165306119132130E+00 a 40 0 2 1 15 ++ 1.6385645103485370E+01 a 41 0 2 1 16 ++ 2.6440539124381655E+00 a 42 0 2 1 17 ++ -3.9524518111687827E+00 a 43 0 2 1 18 ++ -8.7912410635652076E+00 a 44 0 2 1 19 ++ 4.3903318583813933E+00 a 45 0 2 1 20 ++ 3.3748047065442632E-01 a 46 0 2 1 21 ++ -6.6858946327311741E-01 a 47 0 2 1 22 ++ 5.4447187026310928E+00 a 48 0 2 1 23 ++ 1.9966018946508100E+01 a 49 0 2 1 24 ++ -1.7414420670154115E+01 a 50 0 2 1 25 ++ -3.9418657694849879E-01 a 51 0 3 1 1 ++ 9.1804829174186846E+00 a 52 0 3 1 2 ++ -1.0485089041850278E+01 a 53 0 3 1 3 ++ 8.9380499555048889E+00 a 54 0 3 1 4 ++ 1.0758607876097068E+01 a 55 0 3 1 5 ++ 7.2881492125393788E+00 a 56 0 3 1 6 ++ 8.2627077997774609E+00 a 57 0 3 1 7 ++ -1.2523613158520124E+01 a 58 0 3 1 8 ++ 4.5963999046141870E+00 a 59 0 3 1 9 ++ 8.2776469521184293E+00 a 60 0 3 1 10 ++ -2.1354371687617113E+00 a 61 0 3 1 11 ++ -9.0381751821938234E+00 a 62 0 3 1 12 ++ -1.2209592338152297E+00 a 63 0 3 1 13 ++ 4.7653671372245672E+00 a 64 0 3 1 14 ++ -1.7909124818088952E+01 a 65 0 3 1 15 ++ 3.2182917515973237E+00 a 66 0 3 1 16 ++ -2.3712750109800793E+00 a 67 0 3 1 17 ++ 4.6394007836500366E+00 a 68 0 3 1 18 ++ 2.3761984937954490E+00 a 69 0 3 1 19 ++ -1.0484832585147684E+01 a 70 0 3 1 20 ++ 1.2317970755621140E+01 a 71 0 3 1 21 ++ -1.5014054499447769E+00 a 72 0 3 1 22 ++ -1.1215435083480425E+00 a 73 0 3 1 23 ++ 8.9428653321614355E+00 a 74 0 3 1 24 ++ 1.2636165742848842E+00 a 75 0 3 1 25 ++ -1.3406492086741725E+01 a 76 0 4 1 1 ++ -1.0241053204283523E+01 a 77 0 4 1 2 ++ 4.3016369326050899E+01 a 78 0 4 1 3 ++ 2.0170433813810671E+01 a 79 0 4 1 4 ++ 1.3209328101408278E+01 a 80 0 4 1 5 ++ 1.2456789467161695E+01 a 81 0 4 1 6 ++ 4.3498515722861573E+00 a 82 0 4 1 7 ++ -2.1948185511490657E+01 a 83 0 4 1 8 ++ -1.5329558038416376E+01 a 84 0 4 1 9 ++ 1.4173337432869845E+01 a 85 0 4 1 10 ++ 5.6040631650516088E+00 a 86 0 4 1 11 ++ -9.7646834958548663E+00 a 87 0 4 1 12 ++ -1.3810669587629080E+01 a 88 0 4 1 13 ++ -1.5274915717855073E+00 a 89 0 4 1 14 ++ -1.3662043326477198E+01 a 90 0 4 1 15 ++ -2.5095635769057225E+01 a 91 0 4 1 16 ++ 5.4033548590960638E+00 a 92 0 4 1 17 ++ 1.1047593171711565E+01 a 93 0 4 1 18 ++ 1.9404912122904062E+01 a 94 0 4 1 19 ++ 2.4043652449872512E+00 a 95 0 4 1 20 ++ -3.3818087825635010E+00 a 96 0 4 1 21 ++ -4.9505657938825802E+00 a 97 0 4 1 22 ++ 6.2159614529590854E+00 a 98 0 4 1 23 ++ -1.9315299866781363E+01 a 99 0 4 1 24 ++ 2.4149549923763363E+01 a 100 0 4 1 25 ++ 2.2633190213689671E+00 a 101 0 5 1 1 ++ -1.1275056403465689E+01 a 102 0 5 1 2 ++ 1.2588751117785917E+00 a 103 0 5 1 3 ++ -1.7399288116611554E+01 a 104 0 5 1 4 ++ -1.8915392010979964E+01 a 105 0 5 1 5 ++ -6.5088880348621911E+00 a 106 0 5 1 6 ++ -8.7022768117985532E+00 a 107 0 5 1 7 ++ 9.5716939158219958E+00 a 108 0 5 1 8 ++ 6.7173652175539926E+00 a 109 0 5 1 9 ++ -1.0675975211687946E+01 a 110 0 5 1 10 ++ -9.8676303718126039E+00 a 111 0 5 1 11 ++ 2.2213929552875065E+01 a 112 0 5 1 12 ++ -3.9036053816020080E+00 a 113 0 5 1 13 ++ -1.0319098765495239E+01 a 114 0 5 1 14 ++ 2.0443220229254024E+01 a 115 0 5 1 15 ++ -1.4108663925115768E+00 a 116 0 5 1 16 ++ 8.2741724462704607E+00 a 117 0 5 1 17 ++ -5.3497533478370061E+00 a 118 0 5 1 18 ++ 1.0188467515179238E+00 a 119 0 5 1 19 ++ 3.3447636806848529E+00 a 120 0 5 1 20 ++ -6.3209134939668381E+00 a 121 0 5 1 21 ++ 7.0841649292282804E+00 a 122 0 5 1 22 ++ -1.3545092924552248E+01 a 123 0 5 1 23 ++ -1.0559922896741500E+00 a 124 0 5 1 24 ++ -1.6720809451360648E+00 a 125 0 5 1 25 ++ 2.8772403595811382E+00 a 126 0 6 1 1 ++ 6.6056181351338488E+00 a 127 0 6 1 2 ++ -2.1395393088585266E+01 a 128 0 6 1 3 ++ -1.6735909985964671E+01 a 129 0 6 1 4 ++ -4.4466039540570526E+00 a 130 0 6 1 5 ++ -1.9134274750411421E+01 a 131 0 6 1 6 ++ 7.4840405517853625E+00 a 132 0 6 1 7 ++ 1.5375004378912831E+01 a 133 0 6 1 8 ++ -3.2781218210557539E-01 a 134 0 6 1 9 ++ 5.1424696656729978E+00 a 135 0 6 1 10 ++ 2.4028588442306344E+00 a 136 0 6 1 11 ++ 1.6576032835324068E+00 a 137 0 6 1 12 ++ -1.8331489599850683E+00 a 138 0 6 1 13 ++ 1.5714883034771246E+01 a 139 0 6 1 14 ++ 1.3932522318533026E+01 a 140 0 6 1 15 ++ 3.0252340531342401E+01 a 141 0 6 1 16 ++ -2.0172838001093005E+01 a 142 0 6 1 17 ++ -1.3208548828817202E+01 a 143 0 6 1 18 ++ -1.1333313633908213E+01 a 144 0 6 1 19 ++ -2.2075367220543007E-01 a 145 0 6 1 20 ++ 5.4183716265511874E+00 a 146 0 6 1 21 ++ 4.4469214579975294E+00 a 147 0 6 1 22 ++ -1.7974421141420628E+01 a 148 0 6 1 23 ++ 1.3331466657294333E+01 a 149 0 6 1 24 ++ -1.0273470133062483E+01 a 150 0 6 1 25 ++ -1.3893961251032516E+00 a 151 0 7 1 1 ++ 4.8442398001659086E+00 a 152 0 7 1 2 ++ -1.4036072623897150E+01 a 153 0 7 1 3 ++ 1.9115742411572878E+01 a 154 0 7 1 4 ++ 1.7609386484170951E+01 a 155 0 7 1 5 ++ 7.6541742060341660E+00 a 156 0 7 1 6 ++ 2.6652782695389745E+00 a 157 0 7 1 7 ++ -4.1794554937287582E+00 a 158 0 7 1 8 ++ -1.1905203283691870E+01 a 159 0 7 1 9 ++ 9.5475237719776391E+00 a 160 0 7 1 10 ++ 7.7121176720610016E+00 a 161 0 7 1 11 ++ -1.6773486202682584E+01 a 162 0 7 1 12 ++ 8.6676731368122528E+00 a 163 0 7 1 13 ++ -1.2293039810028539E+00 a 164 0 7 1 14 ++ -2.2811823974655120E+01 a 165 0 7 1 15 ++ -7.1906975038556888E+00 a 166 0 7 1 16 ++ -1.1100936660627136E+01 a 167 0 7 1 17 ++ 2.5096456515549410E+00 a 168 0 7 1 18 ++ -8.2830054125661903E+00 a 169 0 7 1 19 ++ 1.4308990630020320E+01 a 170 0 7 1 20 ++ -1.4211125648871650E+00 a 171 0 7 1 21 ++ -7.1030788471181472E-01 a 172 0 7 1 22 ++ 1.9855633135275369E+01 a 173 0 7 1 23 ++ -5.0222825995011018E+00 a 174 0 7 1 24 ++ 2.8336876309217565E+00 a 175 0 7 1 25 ++ 1.2989870863882689E+00 a 176 0 8 1 1 ++ 1.6317155326554985E+01 a 177 0 8 1 2 ++ 1.1299807220875589E+01 a 178 0 8 1 3 ++ 1.6662446968000719E+01 a 179 0 8 1 4 ++ -2.1148958055015852E+00 a 180 0 8 1 5 ++ 8.0807820713485157E+00 a 181 0 8 1 6 ++ 1.4756928529491644E+00 a 182 0 8 1 7 ++ -1.8576498548437503E+00 a 183 0 8 1 8 ++ -6.5803763266761752E+00 a 184 0 8 1 9 ++ -1.4617321665219620E+01 a 185 0 8 1 10 ++ 2.5420127922121498E+00 a 186 0 8 1 11 ++ -1.1459546725077542E+01 a 187 0 8 1 12 ++ -5.7279252792377344E-01 a 188 0 8 1 13 ++ 6.6995479956870465E+00 a 189 0 8 1 14 ++ 6.5026121098595775E+00 a 190 0 8 1 15 ++ -2.4146992911321604E+01 a 191 0 8 1 16 ++ 1.7592777430005096E+01 a 192 0 8 1 17 ++ -4.4088079834404530E+00 a 193 0 8 1 18 ++ 2.6619475322128787E+00 a 194 0 8 1 19 ++ -2.7620162813322896E+01 a 195 0 8 1 20 ++ 1.1312775745303194E+01 a 196 0 8 1 21 ++ 7.8960900397005016E+00 a 197 0 8 1 22 ++ -9.2584890220611644E+00 a 198 0 8 1 23 ++ -7.5829075251590856E+00 a 199 0 8 1 24 ++ -1.5702889381396949E+01 a 200 0 8 1 25 ++ -6.0639703911359019E-02 a 201 0 9 1 1 ++ -4.9247565651287832E+00 a 202 0 9 1 2 ++ 1.2106355466042226E+01 a 203 0 9 1 3 ++ -8.5040672154593562E+00 a 204 0 9 1 4 ++ -1.9730634072023652E+00 a 205 0 9 1 5 ++ 1.3338172438762994E+00 a 206 0 9 1 6 ++ 1.0403848598882854E+00 a 207 0 9 1 7 ++ 3.1716127040577504E+00 a 208 0 9 1 8 ++ 4.8548323846115409E+00 a 209 0 9 1 9 ++ 2.8285159512886676E-01 a 210 0 9 1 10 ++ -7.2538963241095287E+00 a 211 0 9 1 11 ++ 5.6605292741969135E+00 a 212 0 9 1 12 ++ -7.3281447205805028E+00 a 213 0 9 1 13 ++ -7.2323271523996810E+00 a 214 0 9 1 14 ++ 2.7162165549305191E+00 a 215 0 9 1 15 ++ 4.7371512123906303E+00 a 216 0 9 1 16 ++ -1.2795462595586067E+00 a 217 0 9 1 17 ++ -1.2479842668197239E+00 a 218 0 9 1 18 ++ 8.2517482868477465E+00 a 219 0 9 1 19 ++ 1.5771106219004059E+00 a 220 0 9 1 20 ++ 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++ 2.6993881584011410E+00 a 1006 1 10 2 6 ++ -9.8429735845119781E-01 a 1007 1 10 2 7 ++ -1.2241382307669315E+00 a 1008 1 10 2 8 ++ 2.9216483281734784E-01 a 1009 1 10 2 9 ++ -1.5861713358593083E-01 a 1010 1 10 2 10 ++ 7.3302611207510793E-01 a 1011 1 10 2 11 ++ 1.0063211918156738E+00 a 1012 1 10 2 12 ++ 8.5455170321334495E-01 a 1013 1 10 2 13 ++ 2.7292552730774866E-01 a 1014 1 10 2 14 ++ -7.8320852806125885E-01 a 1015 1 10 2 15 ++ -6.2618073244068029E-01 a 1016 1 10 2 16 ++ -4.9591262807377240E-01 a 1017 1 10 2 17 ++ 2.4541963783544118E+00 a 1018 1 10 2 18 ++ -6.2156991881826251E-01 a 1019 1 10 2 19 ++ 1.0571473302241088E+00 a 1020 1 10 2 20 ++ -3.1732621807636856E+00 a 1021 1 10 2 21 ++ 7.7456805368502890E-01 a 1022 1 10 2 22 ++ -8.3119329317008683E-01 a 1023 1 10 2 23 ++ 1.2193713320805999E+00 a 1024 1 10 2 24 ++ 3.6491994693939334E+00 a 1025 1 10 2 25 ++ -2.6856055178254272E+00 a 1026 1 11 2 1 ++ -1.0116949528231027E+00 a 1027 1 11 2 2 ++ -9.9540352829095990E-01 a 1028 1 11 2 3 ++ 4.3004342763359571E-02 a 1029 1 11 2 4 ++ 2.7933117755600650E-01 a 1030 1 11 2 5 ++ 9.0396270304770243E-01 a 1031 1 11 2 6 ++ 3.9679555730976862E-01 a 1032 1 11 2 7 ++ -5.5973501509742940E-01 a 1033 1 11 2 8 ++ -4.1504891491253493E-01 a 1034 1 11 2 9 ++ -3.5262777924993982E-01 a 1035 1 11 2 10 ++ -1.0411176788136034E+00 a 1036 1 11 2 11 ++ -9.0297716220909041E-01 a 1037 1 11 2 12 ++ -6.2427433518956917E-03 a 1038 1 11 2 13 ++ -1.6812412098279322E-01 a 1039 1 11 2 14 ++ -1.8167103149720734E+00 a 1040 1 11 2 15 ++ -6.6199797506103031E-01 a 1041 1 11 2 16 ++ 4.0884104981586794E-01 a 1042 1 11 2 17 ++ 4.9067363709609785E-01 a 1043 1 11 2 18 ++ 2.5534477378097088E-02 a 1044 1 11 2 19 ++ 8.6068474736695688E-01 a 1045 1 11 2 20 ++ 1.8371584280919242E+00 a 1046 1 11 2 21 ++ -1.0803190520545298E+00 a 1047 1 11 2 22 ++ -2.5371231215621144E+00 a 1048 1 11 2 23 ++ -1.5358385770601988E+00 a 1049 1 11 2 24 ++ -3.1907792770247383E+00 a 1050 1 11 2 25 ++ 4.6030306883078792E-01 a 1051 1 12 2 1 ++ 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1.4994823080328907E+00 a 1098 1 13 2 23 ++ 3.9537178110787974E-01 a 1099 1 13 2 24 ++ 5.8398220926075173E-01 a 1100 1 13 2 25 ++ 8.5295201345779237E-01 a 1101 1 14 2 1 ++ -5.2839167849903323E-01 a 1102 1 14 2 2 ++ 1.2118820764567373E+00 a 1103 1 14 2 3 ++ 1.7954759082816425E+00 a 1104 1 14 2 4 ++ 1.8747124299625395E-01 a 1105 1 14 2 5 ++ 5.6017574192285047E-01 a 1106 1 14 2 6 ++ -1.7110522199101674E-01 a 1107 1 14 2 7 ++ 8.3896462942648653E-01 a 1108 1 14 2 8 ++ -1.4616181471345491E+00 a 1109 1 14 2 9 ++ 8.5959907109993361E-01 a 1110 1 14 2 10 ++ -1.4403152519951887E-01 a 1111 1 14 2 11 ++ -5.0813687652801176E-01 a 1112 1 14 2 12 ++ -9.7981782688599128E-01 a 1113 1 14 2 13 ++ 7.7753224886522421E-01 a 1114 1 14 2 14 ++ -5.9844735095640156E-01 a 1115 1 14 2 15 ++ 3.4650752103169025E-01 a 1116 1 14 2 16 ++ -5.8711794319937194E-01 a 1117 1 14 2 17 ++ -1.3706594054270902E+00 a 1118 1 14 2 18 ++ -1.1422652077233137E+00 a 1119 1 14 2 19 ++ 8.0707171356885204E-04 a 1120 1 14 2 20 ++ 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1.1341665130800804E+00 a 1144 1 15 2 19 ++ 1.1213024535918692E-01 a 1145 1 15 2 20 ++ 3.7656367590986606E+00 a 1146 1 15 2 21 ++ 7.3019329240980635E-01 a 1147 1 15 2 22 ++ -2.5611761254488857E-01 a 1148 1 15 2 23 ++ -4.8540953698913802E-01 a 1149 1 15 2 24 ++ 1.3692262226307499E+00 a 1150 1 15 2 25 ++ 1.6494141683657493E+00 a 1151 1 16 2 1 ++ -9.6390345736239269E-01 a 1152 1 16 2 2 ++ 2.0793522726329236E-01 a 1153 1 16 2 3 ++ -5.7374450018525558E-01 a 1154 1 16 2 4 ++ -9.8733160966737721E-01 a 1155 1 16 2 5 ++ 6.5807844696554119E-01 a 1156 1 16 2 6 ++ 3.2247433911740793E-02 a 1157 1 16 2 7 ++ -2.4521651144191488E+00 a 1158 1 16 2 8 ++ -3.0303442815675607E+00 a 1159 1 16 2 9 ++ 2.2159579109757380E-01 a 1160 1 16 2 10 ++ -7.4309660254871501E-01 a 1161 1 16 2 11 ++ -2.9049753431162834E-01 a 1162 1 16 2 12 ++ 3.1668098555699156E+00 a 1163 1 16 2 13 ++ -1.2261594986593347E+00 a 1164 1 16 2 14 ++ 1.0349812541428842E+00 a 1165 1 16 2 15 ++ 1.7121815269407428E+00 a 1166 1 16 2 16 ++ 8.0358012812129054E-01 a 1167 1 16 2 17 ++ -1.3675359756343288E+00 a 1168 1 16 2 18 ++ -4.6006123916898067E-01 a 1169 1 16 2 19 ++ -2.5878505755147092E+00 a 1170 1 16 2 20 ++ -2.9512006713160228E+00 a 1171 1 16 2 21 ++ -1.1058407528187431E+00 a 1172 1 16 2 22 ++ 8.9298442903850317E-01 a 1173 1 16 2 23 ++ -9.9725253604444308E-01 a 1174 1 16 2 24 ++ -1.8425500935308365E+00 a 1175 1 16 2 25 ++ -1.8570790778452546E+00 a 1176 1 17 2 1 ++ -6.3973968207352483E-01 a 1177 1 17 2 2 ++ 2.0052987685530210E-01 a 1178 1 17 2 3 ++ 2.2185837483654831E+00 a 1179 1 17 2 4 ++ -6.0198667595147914E-01 a 1180 1 17 2 5 ++ 2.3405835273964992E-01 a 1181 1 17 2 6 ++ 3.3196570543138565E-01 a 1182 1 17 2 7 ++ 1.2991668836547232E+00 a 1183 1 17 2 8 ++ 1.5143648879673921E+00 a 1184 1 17 2 9 ++ 1.7917556495597248E-01 a 1185 1 17 2 10 ++ 6.5534517793332372E-02 a 1186 1 17 2 11 ++ -5.9191948460177024E-01 a 1187 1 17 2 12 ++ 1.2750933232410862E+00 a 1188 1 17 2 13 ++ -1.5608383187707420E+00 a 1189 1 17 2 14 ++ -4.8452426559440576E-01 a 1190 1 17 2 15 ++ 5.6869904306512328E-02 a 1191 1 17 2 16 ++ -1.3745314092035921E+00 a 1192 1 17 2 17 ++ -9.3363971641325649E-01 a 1193 1 17 2 18 ++ 1.2301554196497246E+00 a 1194 1 17 2 19 ++ -2.4104104828665646E-01 a 1195 1 17 2 20 ++ 6.6198296290777559E-01 a 1196 1 17 2 21 ++ -1.5152727297809043E+00 a 1197 1 17 2 22 ++ -5.6537663778771396E-01 a 1198 1 17 2 23 ++ -4.0752023749644689E-01 a 1199 1 17 2 24 ++ -9.0608531726854380E-01 a 1200 1 17 2 25 ++ 2.8033128399492440E+00 a 1201 1 18 2 1 ++ -8.3666510516204506E-01 a 1202 1 18 2 2 ++ 4.7953835552796820E-01 a 1203 1 18 2 3 ++ 2.9366893922704856E-01 a 1204 1 18 2 4 ++ -1.3407438479056275E+00 a 1205 1 18 2 5 ++ 2.0149219645963756E-01 a 1206 1 18 2 6 ++ -7.1078447275601489E-02 a 1207 1 18 2 7 ++ 6.8753704488081457E-01 a 1208 1 18 2 8 ++ 1.0614745034105677E+00 a 1209 1 18 2 9 ++ -5.1972296801419360E-01 a 1210 1 18 2 10 ++ 4.2568809194098922E-01 a 1211 1 18 2 11 ++ 1.1283129901890967E+00 a 1212 1 18 2 12 ++ 3.2368449527546245E-01 a 1213 1 18 2 13 ++ -4.8104595431142377E-01 a 1214 1 18 2 14 ++ -4.4478850619894661E-01 a 1215 1 18 2 15 ++ 7.5342013209859982E-01 a 1216 1 18 2 16 ++ -7.5251058833923024E-01 a 1217 1 18 2 17 ++ -3.2851254846358019E-01 a 1218 1 18 2 18 ++ -5.8774560188315617E-01 a 1219 1 18 2 19 ++ -1.1508334029793323E+00 a 1220 1 18 2 20 ++ -1.1354296884739232E+00 a 1221 1 18 2 21 ++ -2.7200286001651858E-01 a 1222 1 18 2 22 ++ -3.8397527569339713E+00 a 1223 1 18 2 23 ++ 2.2605209148377950E-01 a 1224 1 18 2 24 ++ 1.1365846684759007E+00 a 1225 1 18 2 25 ++ -5.3912432672650032E+00 a 1226 1 19 2 1 ++ 4.5845696130825303E-01 a 1227 1 19 2 2 ++ 7.0709208368568310E-01 a 1228 1 19 2 3 ++ -1.3973599899226747E+00 a 1229 1 19 2 4 ++ 3.0071504252034847E-01 a 1230 1 19 2 5 ++ -5.4197295981474947E-01 a 1231 1 19 2 6 ++ 7.4376471223405460E-01 a 1232 1 19 2 7 ++ -2.5079217516979186E+00 a 1233 1 19 2 8 ++ 2.0592046605772945E+00 a 1234 1 19 2 9 ++ 6.5654373849726466E-01 a 1235 1 19 2 10 ++ -9.0407721196091848E-02 a 1236 1 19 2 11 ++ 1.5566506128138184E+00 a 1237 1 19 2 12 ++ -9.4986537106149321E-02 a 1238 1 19 2 13 ++ -2.3530503270088396E-01 a 1239 1 19 2 14 ++ 3.6439425212581661E-01 a 1240 1 19 2 15 ++ 1.2871636736138770E+00 a 1241 1 19 2 16 ++ -8.4712787652121069E-01 a 1242 1 19 2 17 ++ -1.0234220464653516E+00 a 1243 1 19 2 18 ++ -1.3802013894870373E+00 a 1244 1 19 2 19 ++ 4.6238544527464259E-01 a 1245 1 19 2 20 ++ -3.1736140472371468E+00 a 1246 1 19 2 21 ++ 1.7897235482645921E+00 a 1247 1 19 2 22 ++ -1.2075712900497950E+00 a 1248 1 19 2 23 ++ -3.1032297572767770E-01 a 1249 1 19 2 24 ++ 2.1706205401676661E+00 a 1250 1 19 2 25 ++ 6.9973782486580109E+00 a 1251 1 20 2 1 ++ 2.9325190821916197E-01 a 1252 1 20 2 2 ++ -1.2648655109330131E+00 a 1253 1 20 2 3 ++ -4.3905910522706337E-01 a 1254 1 20 2 4 ++ 4.2887555555714030E-01 a 1255 1 20 2 5 ++ 1.3300944280643934E+00 a 1256 1 20 2 6 ++ 1.0988390404457922E+00 a 1257 1 20 2 7 ++ 2.3801051936039075E+00 a 1258 1 20 2 8 ++ 1.1789379212300943E-01 a 1259 1 20 2 9 ++ 3.9144297908957699E+00 a 1260 1 20 2 10 ++ 5.5000952527940228E-01 a 1261 1 20 2 11 ++ 2.4087943927489916E-01 a 1262 1 20 2 12 ++ -3.7997171313505251E-01 a 1263 1 20 2 13 ++ -5.4744714104500347E-01 a 1264 1 20 2 14 ++ 8.9095280999944937E-01 a 1265 1 20 2 15 ++ -8.7130940035564164E-01 a 1266 1 20 2 16 ++ 3.7900358553306007E-01 a 1267 1 20 2 17 ++ 2.1342515402584987E+00 a 1268 1 20 2 18 ++ 1.2475880574414706E+00 a 1269 1 20 2 19 ++ 7.8956439485340524E-01 a 1270 1 20 2 20 ++ 4.6968348528891219E+00 a 1271 1 20 2 21 ++ 2.4464240930319816E+00 a 1272 1 20 2 22 ++ -5.7785142905302376E+00 a 1273 1 20 2 23 ++ -2.3074149497856417E-01 a 1274 1 20 2 24 ++ -2.6800082940155296E+00 a 1275 1 20 2 25 ++ -3.2729577955630704E+00 a 1276 1 21 2 1 ++ -1.2928637501931926E+00 a 1277 1 21 2 2 ++ -2.2664219916515152E-01 a 1278 1 21 2 3 ++ 6.8197406796553048E-02 a 1279 1 21 2 4 ++ 2.2800043902454539E-01 a 1280 1 21 2 5 ++ -1.4547709606717896E+00 a 1281 1 21 2 6 ++ -8.9797316703694119E-02 a 1282 1 21 2 7 ++ -7.9615421262219899E-01 a 1283 1 21 2 8 ++ -2.5074736863647562E-01 a 1284 1 21 2 9 ++ -3.2383137185187805E-01 a 1285 1 21 2 10 ++ -7.7486670060442631E-01 a 1286 1 21 2 11 ++ -1.7378145875987788E-01 a 1287 1 21 2 12 ++ 1.7001762592878558E+00 a 1288 1 21 2 13 ++ -1.7033999809142997E+00 a 1289 1 21 2 14 ++ 3.7961258225336264E-01 a 1290 1 21 2 15 ++ 6.0929689839357426E-01 a 1291 1 21 2 16 ++ -1.9171250145280534E+00 a 1292 1 21 2 17 ++ -1.6594854242769004E+00 a 1293 1 21 2 18 ++ -2.8219229087100910E+00 a 1294 1 21 2 19 ++ -4.3902463688638738E-01 a 1295 1 21 2 20 ++ -1.1744026035352828E+00 a 1296 1 21 2 21 ++ 3.9648025457334164E+00 a 1297 1 21 2 22 ++ -1.3587513635268793E+00 a 1298 1 21 2 23 ++ 3.9463311556495906E-02 a 1299 1 21 2 24 ++ -4.6280624473662763E-01 a 1300 1 21 2 25 ++ 8.3725910272757709E+00 a 1301 1 22 2 1 ++ 1.2030400911595496E+00 a 1302 1 22 2 2 ++ 5.2723639396495003E-01 a 1303 1 22 2 3 ++ 2.4863416823271995E+00 a 1304 1 22 2 4 ++ 5.0656775645932173E-01 a 1305 1 22 2 5 ++ 7.8889662692367113E-01 a 1306 1 22 2 6 ++ 2.7467021112668549E-01 a 1307 1 22 2 7 ++ 3.5551997281423904E+00 a 1308 1 22 2 8 ++ -6.9074567194666425E-01 a 1309 1 22 2 9 ++ 9.2831069742658789E-01 a 1310 1 22 2 10 ++ -2.7305664188353734E-01 a 1311 1 22 2 11 ++ -1.6732686793215996E+00 a 1312 1 22 2 12 ++ -1.2508123463191103E+00 a 1313 1 22 2 13 ++ 1.4253551144285490E+00 a 1314 1 22 2 14 ++ -1.2730453204508483E+00 a 1315 1 22 2 15 ++ -5.6234386233504563E-01 a 1316 1 22 2 16 ++ 4.7348930208036427E-01 a 1317 1 22 2 17 ++ 1.4228359329011722E+00 a 1318 1 22 2 18 ++ -3.0896237212805277E-02 a 1319 1 22 2 19 ++ -7.7625773033108136E-01 a 1320 1 22 2 20 ++ 5.1571228251110171E-02 a 1321 1 22 2 21 ++ -1.5781774955827834E+00 a 1322 1 22 2 22 ++ -1.7313703986673430E+00 a 1323 1 22 2 23 ++ -1.3316987118953665E+00 a 1324 1 22 2 24 ++ -7.0760527312605037E-01 a 1325 1 22 2 25 ++ -8.1466385165616928E-01 a 1326 1 23 2 1 ++ 6.8912340727205368E-01 a 1327 1 23 2 2 ++ 8.4582890184800619E-01 a 1328 1 23 2 3 ++ 3.8163700575566650E-01 a 1329 1 23 2 4 ++ -6.6556600373886232E-01 a 1330 1 23 2 5 ++ -1.3399458536680564E+00 a 1331 1 23 2 6 ++ -1.7425009694107033E-01 a 1332 1 23 2 7 ++ -2.6104662248332646E+00 a 1333 1 23 2 8 ++ -1.9788280313555501E-01 a 1334 1 23 2 9 ++ -4.6341960827595043E+00 a 1335 1 23 2 10 ++ -4.1560774205921192E-01 a 1336 1 23 2 11 ++ -1.3453315295733928E-01 a 1337 1 23 2 12 ++ 5.9251987079212687E-01 a 1338 1 23 2 13 ++ 1.3014540212114664E-01 a 1339 1 23 2 14 ++ 2.4962768316839337E-01 a 1340 1 23 2 15 ++ 3.3868458734074913E-01 a 1341 1 23 2 16 ++ -2.1103970517135956E-01 a 1342 1 23 2 17 ++ -2.7311756320323316E-01 a 1343 1 23 2 18 ++ 7.7825779463422798E-02 a 1344 1 23 2 19 ++ -1.5510879185574573E+00 a 1345 1 23 2 20 ++ -3.3731285186903501E+00 a 1346 1 23 2 21 ++ 1.5012690395440691E+00 a 1347 1 23 2 22 ++ -1.4938786629136067E+00 a 1348 1 23 2 23 ++ 1.5155834326942672E-01 a 1349 1 23 2 24 ++ 2.2135367884980521E+00 a 1350 1 23 2 25 ++ 7.6092107307961931E-01 a 1351 1 24 2 1 ++ 2.5019321183393825E-02 a 1352 1 24 2 2 ++ 2.4714648764760871E-01 a 1353 1 24 2 3 ++ -4.2700090187223255E-01 a 1354 1 24 2 4 ++ 1.9684439924637190E-01 a 1355 1 24 2 5 ++ -1.6150658390090172E-01 a 1356 1 24 2 6 ++ -8.4941771549071021E-01 a 1357 1 24 2 7 ++ 3.2616941337700417E-01 a 1358 1 24 2 8 ++ -6.0235251095177200E-01 a 1359 1 24 2 9 ++ 2.0073315297316108E+00 a 1360 1 24 2 10 ++ 6.8678637919958119E-01 a 1361 1 24 2 11 ++ -1.4709309602563259E+00 a 1362 1 24 2 12 ++ -7.3119546383323997E-01 a 1363 1 24 2 13 ++ 5.9624465461749732E-01 a 1364 1 24 2 14 ++ 1.1965703107989687E+00 a 1365 1 24 2 15 ++ -4.8078015734066326E-01 a 1366 1 24 2 16 ++ 2.8731897539798784E-01 a 1367 1 24 2 17 ++ 2.8943049077679879E+00 a 1368 1 24 2 18 ++ 4.4309374097560666E-01 a 1369 1 24 2 19 ++ -5.2571668466848664E-01 a 1370 1 24 2 20 ++ 2.6293009755349539E+00 a 1371 1 24 2 21 ++ 1.1166360248787797E+00 a 1372 1 24 2 22 ++ 1.4367909042068954E+00 a 1373 1 24 2 23 ++ 1.2263949730702137E+00 a 1374 1 24 2 24 ++ -1.5658327417588482E+00 a 1375 1 24 2 25 ++ -3.0524380712257440E+00 a 1376 1 25 2 1 ++ -1.6248402538917406E-01 a 1377 1 25 2 2 ++ 5.3725239557723847E-01 a 1378 1 25 2 3 ++ -3.1435543583372311E-01 a 1379 1 25 2 4 ++ 8.0294309812719877E-01 a 1380 1 25 2 5 ++ -3.3745709161028831E-01 a 1381 1 25 2 6 ++ 2.9618139473335392E-01 a 1382 1 25 2 7 ++ -1.3606606680314999E+00 a 1383 1 25 2 8 ++ 2.9886863438452965E-01 a 1384 1 25 2 9 ++ 3.4365095196288835E+00 a 1385 1 25 2 10 ++ 2.8778063903425566E-01 a 1386 1 25 2 11 ++ -5.2312889094867954E-01 a 1387 1 25 2 12 ++ 4.5730896273705224E-01 a 1388 1 25 2 13 ++ -8.8949447500584955E-01 a 1389 1 25 2 14 ++ -8.1389897744929640E-01 a 1390 1 25 2 15 ++ -4.0077086298379117E-01 a 1391 1 25 2 16 ++ 7.2544627916775950E-01 a 1392 1 25 2 17 ++ -9.8029709488119798E-01 a 1393 1 25 2 18 ++ 8.5017837869712165E-01 a 1394 1 25 2 19 ++ -2.9795775527520296E-01 a 1395 1 25 2 20 ++ 1.1940911570260535E+00 a 1396 1 25 2 21 ++ -4.1259772504588357E-02 a 1397 1 25 2 22 ++ 1.0619824936744515E+00 a 1398 1 25 2 23 ++ -6.5325825341918264E-01 a 1399 1 25 2 24 ++ 3.7575240210802421E+00 a 1400 1 25 2 25 ++ -1.0787018434494783E+01 b 1401 2 1 ++ -8.4067078142086771E-01 b 1402 2 2 ++ 9.3201271110229211E-01 b 1403 2 3 ++ -1.8318272256547821E+00 b 1404 2 4 ++ -2.1732436845179119E+00 b 1405 2 5 ++ -2.6390929073478930E+00 b 1406 2 6 ++ 3.7489748853957300E-01 b 1407 2 7 ++ -2.3789675524866163E+00 b 1408 2 8 ++ 2.7252644932624959E+00 b 1409 2 9 ++ 2.5100559841854970E+00 b 1410 2 10 ++ -2.4897033671113025E-01 b 1411 2 11 ++ 2.6913296692082476E+00 b 1412 2 12 ++ 5.8162695990329221E+00 b 1413 2 13 ++ -1.5170700889568940E+00 b 1414 2 14 ++ 4.2121259244130220E+00 b 1415 2 15 ++ 2.2987725066596130E+00 b 1416 2 16 ++ -7.1493650128731911E-01 b 1417 2 17 ++ -3.9961443472349811E-01 b 1418 2 18 ++ 7.8083705485664430E+00 b 1419 2 19 ++ -4.0462773256448170E-01 b 1420 2 20 ++ -1.4333029489891109E+00 b 1421 2 21 ++ -4.9517224038431467E+00 b 1422 2 22 ++ 1.0702867307710989E+01 b 1423 2 23 ++ -9.7535853921453985E-01 b 1424 2 24 ++ 5.3161969295054172E+00 b 1425 2 25 ++ -5.1941647295982207E-01 a 1426 2 1 3 1 ++ -7.7346657642095373E-01 a 1427 2 2 3 1 ++ 1.4003893583106508E+00 a 1428 2 3 3 1 ++ 8.9188080044914464E-01 a 1429 2 4 3 1 ++ -2.0147808233792022E+00 a 1430 2 5 3 1 ++ -1.8131831735812174E+00 a 1431 2 6 3 1 ++ 3.3217884596641700E+00 a 1432 2 7 3 1 ++ -1.2675289031787327E+00 a 1433 2 8 3 1 ++ -1.2791140359120716E+00 a 1434 2 9 3 1 ++ 1.9731828075446340E+00 a 1435 2 10 3 1 ++ -2.3928332883234411E+00 a 1436 2 11 3 1 ++ -1.1755085043375486E+00 a 1437 2 12 3 1 ++ 2.6525670286472951E+00 a 1438 2 13 3 1 ++ -2.4861988521743901E+00 a 1439 2 14 3 1 ++ 1.2534500349238071E+00 a 1440 2 15 3 1 ++ 2.8804282010183990E+00 a 1441 2 16 3 1 ++ -2.0327745898215275E+00 a 1442 2 17 3 1 ++ -1.1760164122204946E+00 a 1443 2 18 3 1 ++ -9.9841804355412322E-01 a 1444 2 19 3 1 ++ -1.8663330516323837E+00 a 1445 2 20 3 1 ++ 6.3266049836286531E-01 a 1446 2 21 3 1 ++ 1.2025500357718348E+00 a 1447 2 22 3 1 ++ 1.1367820678861495E-01 a 1448 2 23 3 1 ++ -2.6481374255863193E+00 a 1449 2 24 3 1 ++ 5.2166795947347921E-01 a 1450 2 25 3 1 ++ 4.8693043186011655E+00 b 1451 3 1 +diff --git a/examples/nnp-train/H2O_RPBE-D3/input.nn b/examples/nnp-train/H2O_RPBE-D3/input.nn +index b2666ee..2df637f 100644 +--- a/examples/nnp-train/H2O_RPBE-D3/input.nn ++++ b/examples/nnp-train/H2O_RPBE-D3/input.nn +@@ -7,6 +7,13 @@ conv_energy 8.5167544626563699E+02 + conv_length 2.2798325235535355E+01 + ############################################################################### + ++nnp_type Q-HDNNP ++global_hidden_layers_electrostatic 2 ++global_nodes_electrostatic 25 25 ++global_activation_electrostatic t t l ++charge_fraction 1.0 ++task_batch_size_charge 1 ++write_traincharges 1 + ############################################################################### + # GENERAL NNP SETTINGS + ############################################################################### +diff --git a/src/application/makefile b/src/application/makefile +index c8a2b65..662edb1 100644 +--- a/src/application/makefile ++++ b/src/application/makefile +@@ -50,15 +50,15 @@ APP_CORE=nnp-convert \ + nnp-symfunc + + # Applications which require libnnp and libnnptrain: +-# (nnp-train itself is actually a special case). + APP_TRAIN=nnp-comp2 \ + nnp-dataset \ + nnp-norm \ + nnp-scaling \ +- nnp-sfclust ++ nnp-sfclust \ ++ nnp-train + + # All applications together. +-APP=$(APP_CORE) $(APP_TRAIN) nnp-train ++APP=$(APP_CORE) $(APP_TRAIN) + + # Targets for cleaning. + CLEAN_APP=$(patsubst %, clean-%, $(APP)) +@@ -69,14 +69,14 @@ CLEAN_APP=$(patsubst %, clean-%, $(APP)) + ############################################################################### + .PHONY: all $(CLEAN_APP) list-core list-train list-all + +-all: $(APP_CORE) $(APP_TRAIN) nnp-train ++all: $(APP_CORE) $(APP_TRAIN) + + # Applications which require only libnnp: +-$(APP_CORE): INCLUDES=-I./ -I$(PROJECT_INCLUDE)/ ++$(APP_CORE): INCLUDES=-I./ -I$(PROJECT_INCLUDE)/ -I$(PROJECT_EIGEN) + ifeq ($(MODE), shared) +-$(APP_CORE): LDFLAGS=-L$(PROJECT_LIB) -lnnp ++$(APP_CORE): LDFLAGS=-L$(PROJECT_LIB) -lnnp $(PROJECT_LDFLAGS_BLAS) + else +-$(APP_CORE): LDFLAGS=$(PROJECT_LIB)/libnnp.a ++$(APP_CORE): LDFLAGS=$(PROJECT_LIB)/libnnp.a $(PROJECT_LDFLAGS_BLAS) + endif + $(APP_CORE): + $(CC) $(CFLAGS) $(DEBUG) $(INCLUDES) $(OPTIONS) -o $@.o -c $@.cpp +@@ -85,7 +85,7 @@ $(APP_CORE): + + # Applications which require libnnp and libnnptrain: + # (nnp-train itself is actually a special case). +-$(APP_TRAIN): INCLUDES=-I./ -I$(PROJECT_INCLUDE)/ -I$(PROJECT_GSL) ++$(APP_TRAIN): INCLUDES=-I./ -I$(PROJECT_INCLUDE)/ -I$(PROJECT_GSL) -I$(PROJECT_EIGEN) + ifeq ($(MODE), shared) + $(APP_TRAIN): LDFLAGS=-L$(PROJECT_LIB) -lnnptrain -lnnp -lgsl $(PROJECT_LDFLAGS_BLAS) + else +@@ -97,16 +97,16 @@ $(APP_TRAIN): + cp $@ $(PROJECT_BIN)/ + + # Separate rule for nnp-train, requires Eigen. +-nnp-train: INCLUDES=-I./ -I$(PROJECT_INCLUDE)/ -I$(PROJECT_GSL) -I$(PROJECT_EIGEN) +-ifeq ($(MODE), shared) +-nnp-train: LDFLAGS=-L$(PROJECT_LIB) -lnnptrain -lnnp -lgsl $(PROJECT_LDFLAGS_BLAS) +-else +-nnp-train: LDFLAGS=$(PROJECT_LIB)/libnnptrain.a $(PROJECT_LIB)/libnnp.a -lgsl $(PROJECT_LDFLAGS_BLAS) +-endif +-nnp-train: nnp-train.cpp +- $(MPICC) $(CFLAGS) $(DEBUG) $(INCLUDES) $(OPTIONS) -o $@.o -c $@.cpp +- $(MPICC) $(CFLAGS) $(DEBUG) $(OPTIONS) -o $@ $@.o $(LDFLAGS) +- cp $@ $(PROJECT_BIN)/ ++#nnp-train: INCLUDES=-I./ -I$(PROJECT_INCLUDE)/ -I$(PROJECT_GSL) -I$(PROJECT_EIGEN) ++#ifeq ($(MODE), shared) ++#nnp-train: LDFLAGS=-L$(PROJECT_LIB) -lnnptrain -lnnp -lgsl $(PROJECT_LDFLAGS_BLAS) ++#else ++#nnp-train: LDFLAGS=$(PROJECT_LIB)/libnnptrain.a $(PROJECT_LIB)/libnnp.a -lgsl $(PROJECT_LDFLAGS_BLAS) ++#endif ++#nnp-train: nnp-train.cpp ++# $(MPICC) $(CFLAGS) $(DEBUG) $(INCLUDES) $(OPTIONS) -o $@.o -c $@.cpp ++# $(MPICC) $(CFLAGS) $(DEBUG) $(OPTIONS) -o $@ $@.o $(LDFLAGS) ++# cp $@ $(PROJECT_BIN)/ + + # Clean everything. + clean: $(CLEAN_APP) +@@ -121,7 +121,7 @@ list-core: + @echo $(APP_CORE) + + list-train: +- @echo $(APP_TRAIN) nnp-train ++ @echo $(APP_TRAIN) + + list-all: +- @echo $(APP_CORE) $(APP_TRAIN) nnp-train ++ @echo $(APP_CORE) $(APP_TRAIN) +diff --git a/src/application/nnp-predict.cpp b/src/application/nnp-predict.cpp +index 5e8abf5..3e82362 100644 +--- a/src/application/nnp-predict.cpp ++++ b/src/application/nnp-predict.cpp +@@ -93,27 +93,36 @@ int main(int argc, char* argv[]) + vector colInfo; + vector colSize; + title.push_back("Energy comparison."); +- colSize.push_back(16); +- colName.push_back("Ennp"); +- colInfo.push_back("Potential energy predicted by NNP."); +- colSize.push_back(16); ++ colSize.push_back(10); ++ colName.push_back("conf"); ++ colInfo.push_back("Configuration index (starting with 1)."); ++ colSize.push_back(10); ++ colName.push_back("natoms"); ++ colInfo.push_back("Number of atoms in configuration."); ++ colSize.push_back(24); + colName.push_back("Eref"); + colInfo.push_back("Reference potential energy."); +- colSize.push_back(16); ++ colSize.push_back(24); ++ colName.push_back("Ennp"); ++ colInfo.push_back("Potential energy predicted by NNP."); ++ colSize.push_back(24); + colName.push_back("Ediff"); +- colInfo.push_back("Difference between reference and NNP prediction."); +- colSize.push_back(16); ++ colInfo.push_back("Difference in energy per atom between reference and " ++ "NNP prediction."); ++ colSize.push_back(24); + colName.push_back("E_offset"); + colInfo.push_back("Sum of atomic offset energies " + "(included in column Ennp)."); + appendLinesToFile(file, + createFileHeader(title, colSize, colName, colInfo)); + +- file << strpr("%16.8E %16.8E %16.8E %16.8E\n", +- prediction.structure.energy, +- prediction.structure.energyRef, +- prediction.structure.energyRef - prediction.structure.energy, +- prediction.getEnergyOffset(prediction.structure)); ++ file << strpr("%10zu %10zu %24.16E %24.16E %24.16E %24.16E\n", ++ s.index + 1, ++ s.numAtoms, ++ s.energyRef, ++ s.energy, ++ (s.energyRef - s.energy) / s.numAtoms, ++ prediction.getEnergyOffset(s)); + file.close(); + + prediction.log << " - nnatoms.out\n"; +@@ -126,15 +135,24 @@ int main(int argc, char* argv[]) + colSize.clear(); + title.push_back("Energy contributions calculated from NNP."); + colSize.push_back(10); ++ colName.push_back("conf"); ++ colInfo.push_back("Configuration index (starting with 1)."); ++ colSize.push_back(10); + colName.push_back("index"); +- colInfo.push_back("Atom index."); +- colSize.push_back(2); +- colName.push_back("e"); +- colInfo.push_back("Element of atom."); +- colSize.push_back(16); +- colName.push_back("charge"); +- colInfo.push_back("Atomic charge (not used)."); +- colSize.push_back(16); ++ colInfo.push_back("Atom index (starting with 1)."); ++ colSize.push_back(3); ++ colName.push_back("Z"); ++ colInfo.push_back("Nuclear charge of atom."); ++ colSize.push_back(24); ++ colName.push_back("Qref"); ++ colInfo.push_back("Reference atomic charge."); ++ colSize.push_back(24); ++ colName.push_back("Qnnp"); ++ colInfo.push_back("NNP atomic charge."); ++ colSize.push_back(24); ++ colName.push_back("Eref_atom"); ++ colInfo.push_back("Reference atomic energy contribution."); ++ colSize.push_back(24); + colName.push_back("Ennp_atom"); + colInfo.push_back("Atomic energy contribution (physical units, no mean " + "or offset energy added)."); +@@ -144,10 +162,13 @@ int main(int argc, char* argv[]) + for (vector::const_iterator it = s.atoms.begin(); + it != s.atoms.end(); ++it) + { +- file << strpr("%10d %2s %16.8E %16.8E\n", +- it->index, +- prediction.elementMap[it->element].c_str(), ++ file << strpr("%10zu %10zu %3zu %24.16E %24.16E %24.16E %24.16E\n", ++ s.index + 1, ++ it->index + 1, ++ prediction.elementMap.atomicNumber(it->element), ++ it->chargeRef, + it->charge, ++ 0.0, + it->energy); + } + file.close(); +@@ -161,50 +182,46 @@ int main(int argc, char* argv[]) + colInfo.clear(); + colSize.clear(); + title.push_back("Atomic force comparison (ordered by atom index)."); +- colSize.push_back(16); +- colName.push_back("fx"); +- colInfo.push_back("Force in x direction."); +- colSize.push_back(16); +- colName.push_back("fy"); +- colInfo.push_back("Force in y direction."); +- colSize.push_back(16); +- colName.push_back("fz"); +- colInfo.push_back("Force in z direction."); +- colSize.push_back(16); ++ colSize.push_back(10); ++ colName.push_back("conf"); ++ colInfo.push_back("Configuration index (starting with 1)."); ++ colSize.push_back(10); ++ colName.push_back("index"); ++ colInfo.push_back("Atom index (starting with 1)."); ++ colSize.push_back(24); + colName.push_back("fxRef"); + colInfo.push_back("Reference force in x direction."); +- colSize.push_back(16); ++ colSize.push_back(24); + colName.push_back("fyRef"); + colInfo.push_back("Reference force in y direction."); +- colSize.push_back(16); ++ colSize.push_back(24); + colName.push_back("fzRef"); + colInfo.push_back("Reference force in z direction."); +- colSize.push_back(16); +- colName.push_back("fxDiff"); +- colInfo.push_back("Difference between reference and NNP force in x dir."); +- colSize.push_back(16); +- colName.push_back("fyDiff"); +- colInfo.push_back("Difference between reference and NNP force in y dir."); +- colSize.push_back(16); +- colName.push_back("fzDiff"); +- colInfo.push_back("Difference between reference and NNP force in z dir."); ++ colSize.push_back(24); ++ colName.push_back("fx"); ++ colInfo.push_back("Force in x direction."); ++ colSize.push_back(24); ++ colName.push_back("fy"); ++ colInfo.push_back("Force in y direction."); ++ colSize.push_back(24); ++ colName.push_back("fz"); ++ colInfo.push_back("Force in z direction."); + appendLinesToFile(file, + createFileHeader(title, colSize, colName, colInfo)); + + for (vector::const_iterator it = s.atoms.begin(); + it != s.atoms.end(); ++it) + { +- file << strpr("%16.8E %16.8E %16.8E %16.8E %16.8E " +- "%16.8E %16.8E %16.8E %16.8E\n", +- it->f[0], +- it->f[1], +- it->f[2], ++ file << strpr("%10zu %10zu %24.16E %24.16E %24.16E %24.16E %24.16E " ++ "%24.16E\n", ++ s.index + 1, ++ it->index + 1, + it->fRef[0], + it->fRef[1], + it->fRef[2], +- it->fRef[0] - it->f[0], +- it->fRef[1] - it->f[1], +- it->fRef[2] - it->f[2]); ++ it->f[0], ++ it->f[1], ++ it->f[2]); + } + file.close(); + +diff --git a/src/doc/sphinx/source/topics/build.rst b/src/doc/sphinx/source/topics/build.rst +index 75cc657..d0b4849 100644 +--- a/src/doc/sphinx/source/topics/build.rst ++++ b/src/doc/sphinx/source/topics/build.rst +@@ -183,13 +183,12 @@ depends on the symmetry function setup, as a rough estimate expect about 30 to + sets when symmetry function derivatives are stored in memory (keyword + ``memorize_symfunc_results``). + +-However, for debugging and development purposes (see e.g. `this +-discussion `__) it can be +-helpful to keep the naive, full symmetry function derivative memory allocation. +-This can be achieved by enabling the flag ``-DNNP_FULL_SFD_MEMORY``. Only in +-this case there is a one-to-one correspondance between the list of symmetry +-functions in the :ref:`libnnp ` output and the symmetry function +-derivative vectors in :cpp:member:`nnp::Atom::Neighbor::dGdr`. ++However, for debugging and development purposes it can be helpful to keep the ++naive, full symmetry function derivative memory allocation. This can be achieved ++by enabling the flag ``-DNNP_FULL_SFD_MEMORY``. Only in this case there is a ++one-to-one correspondance between the list of symmetry functions in the ++:ref:`libnnp ` output and the symmetry function derivative vectors in ++:cpp:member:`nnp::Atom::Neighbor::dGdr`. + + Normally, i.e. when ``-DNNP_FULL_SFD_MEMORY`` is **disabled**, an additional + section in the :ref:`libnnp ` output will displayed after the ``SETUP: +@@ -232,6 +231,12 @@ Given the significant reduction in memory and the negligible impact on speed + the improved memory layout is used by default (``-DNNP_FULL_SFD_MEMORY`` + disabled). + ++.. important:: ++ ++ If you need the full symmetry function derivative memory together with the ++ LAMMPS interface add ``-DNNP_FULL_SFD_MEMORY`` to the ``nnp_SYSINC =`` ++ variable in the LAMMPS makefile in ``src/libnnpif/LAMMPS/Makefile.lammps``! ++ + .. [1] Singraber, A.; Behler, J.; Dellago, C. Library-Based LAMMPS + Implementation of High-Dimensional Neural Network Potentials. J. Chem. Theory + Comput. 2019, 15 (3), 1827–1840. https://doi.org/10.1021/acs.jctc.8b00770 +diff --git a/src/interface/LAMMPS/src/USER-NNP/pair_nnp_external.cpp b/src/interface/LAMMPS/src/USER-NNP/pair_nnp_external.cpp +new file mode 100644 +index 0000000..edd7ae1 +--- /dev/null ++++ b/src/interface/LAMMPS/src/USER-NNP/pair_nnp_external.cpp +@@ -0,0 +1,332 @@ ++// Copyright 2018 Andreas Singraber (University of Vienna) ++// ++// This Source Code Form is subject to the terms of the Mozilla Public ++// License, v. 2.0. If a copy of the MPL was not distributed with this ++// file, You can obtain one at http://mozilla.org/MPL/2.0/. ++ ++#include ++#include ++#include ++#include ++#include ++#include "pair_nnp_external.h" ++#include "atom.h" ++#include "comm.h" ++#include "domain.h" ++#include "force.h" ++#include "memory.h" ++#include "error.h" ++#include "update.h" ++#include "Atom.h" // nnp::Atom ++#include "utility.h" // nnp:: ++ ++using namespace LAMMPS_NS; ++using namespace std; ++ ++/* ---------------------------------------------------------------------- */ ++ ++PairNNPExternal::PairNNPExternal(LAMMPS *lmp) : Pair(lmp) ++{ ++} ++ ++/* ---------------------------------------------------------------------- ++ check if allocated, since class can be destructed when incomplete ++------------------------------------------------------------------------- */ ++ ++PairNNPExternal::~PairNNPExternal() ++{ ++} ++ ++/* ---------------------------------------------------------------------- */ ++ ++void PairNNPExternal::compute(int eflag, int vflag) ++{ ++ if(eflag || vflag) ev_setup(eflag,vflag); ++ else evflag = vflag_fdotr = eflag_global = eflag_atom = 0; ++ ++ // Clear structure completely. ++ structure.reset(); ++ ++ // Set simulation box. ++ if (domain->nonperiodic < 2) structure.isPeriodic = true; ++ else structure.isPeriodic = false; ++ if (structure.isPeriodic) structure.isTriclinic = (bool)domain->triclinic; ++ structure.box[0][0] = domain->h[0] * cflength; ++ structure.box[0][1] = 0.0; ++ structure.box[0][2] = 0.0; ++ structure.box[1][0] = domain->h[5] * cflength; ++ structure.box[1][1] = domain->h[1] * cflength; ++ structure.box[1][2] = 0.0; ++ structure.box[2][0] = domain->h[4] * cflength; ++ structure.box[2][1] = domain->h[3] * cflength; ++ structure.box[2][2] = domain->h[2] * cflength; ++ ++ // Fill structure with atoms. ++ for (int i = 0; i < atom->nlocal; ++i) ++ { ++ structure.atoms.push_back(nnp::Atom()); ++ nnp::Atom& a = structure.atoms.back(); ++ a.r[0] = atom->x[i][0] * cflength; ++ a.r[1] = atom->x[i][1] * cflength; ++ a.r[2] = atom->x[i][2] * cflength; ++ a.element = atom->type[i] - 1; ++ structure.numAtoms++; ++ } ++ ++ // Write "input.data" file to disk. ++ structure.writeToFile(string(directory) + "input.data"); ++ ++ // Run external command and throw away stdout output. ++ string com = "cd " + string(directory) + "; " + string(command) + " > /dev/null"; ++ system(com.c_str()); ++ ++ // Read back in total potential energy. ++ ifstream f; ++ f.open(string(directory) + "energy.out"); ++ if (!f.is_open()) error->all(FLERR,"Could not open energy output file"); ++ string line; ++ double energy = 0.0; ++ getline(f, line); // Ignore first line, RuNNer and n2p2 have header here. ++ while (getline(f, line)) ++ { ++ if ((line.size() > 0) && (line.at(0) != '#')) // Ignore n2p2 header. ++ { ++ // 4th columns contains NNP energy. ++ sscanf(line.c_str(), "%*s %*s %*s %lf", &energy); ++ } ++ } ++ f.close(); ++ energy /= cfenergy; ++ ++ // Add energy contribution to total energy. ++ if (eflag_global) ++ ev_tally(0,0,atom->nlocal,1,energy,0.0,0.0,0.0,0.0,0.0); ++ ++ // Read back in forces. ++ f.open(string(directory) + "nnforces.out"); ++ if (!f.is_open()) error->all(FLERR,"Could not open force output file"); ++ int c = 0; ++ double const cfforce = cfenergy / cflength; ++ getline(f, line); // Ignore first line, RuNNer and n2p2 have header here. ++ while (getline(f, line)) ++ { ++ if ((line.size() > 0) && (line.at(0) != '#')) // Ignore n2p2 header. ++ { ++ if (c > atom->nlocal - 1) error->all(FLERR,"Too many atoms in force file."); ++ double fx; ++ double fy; ++ double fz; ++ sscanf(line.c_str(), "%*s %*s %*s %*s %*s %lf %lf %lf", &fx, &fy, &fz); ++ atom->f[c][0] = fx / cfforce; ++ atom->f[c][1] = fy / cfforce; ++ atom->f[c][2] = fz / cfforce; ++ c++; ++ } ++ } ++ ++ f.close(); ++ ++ // If virial needed calculate via F dot r. ++ // TODO: Pressure calculation is probably wrong anyway, tell user only to use ++ // in NVE, NVT ensemble. ++ if (vflag_fdotr) virial_fdotr_compute(); ++} ++ ++/* ---------------------------------------------------------------------- ++ global settings ++------------------------------------------------------------------------- */ ++ ++void PairNNPExternal::settings(int narg, char **arg) ++{ ++ int iarg = 0; ++ ++ // elements list is mandatory ++ if (narg < 1) error->all(FLERR,"Illegal pair_style command"); ++ ++ // element list, mandatory ++ int len = strlen(arg[iarg]) + 1; ++ elements = new char[len]; ++ sprintf(elements, "%s", arg[iarg]); ++ iarg++; ++ em.registerElements(elements); ++ vector fp; ++ if (screen) fp.push_back(screen); ++ if (logfile) fp.push_back(logfile); ++ structure.setElementMap(em); ++ ++ // default settings ++ len = strlen("nnp/") + 1; ++ directory = new char[len]; ++ strcpy(directory,"nnp/"); ++ len = strlen("nnp-predict 0") + 1; ++ command = new char[len]; ++ strcpy(command,"nnp-predict 0"); ++ cflength = 1.0; ++ cfenergy = 1.0; ++ ++ while(iarg < narg) { ++ // set NNP directory ++ if (strcmp(arg[iarg],"dir") == 0) { ++ if (iarg+2 > narg) ++ error->all(FLERR,"Illegal pair_style command"); ++ delete[] directory; ++ len = strlen(arg[iarg+1]) + 2; ++ directory = new char[len]; ++ sprintf(directory, "%s/", arg[iarg+1]); ++ iarg += 2; ++ // set external prediction command ++ } else if (strcmp(arg[iarg],"command") == 0) { ++ if (iarg+2 > narg) ++ error->all(FLERR,"Illegal pair_style command"); ++ delete[] command; ++ len = strlen(arg[iarg+1]) + 1; ++ command = new char[len]; ++ sprintf(command, "%s", arg[iarg+1]); ++ iarg += 2; ++ // length unit conversion factor ++ } else if (strcmp(arg[iarg],"cflength") == 0) { ++ if (iarg+2 > narg) ++ error->all(FLERR,"Illegal pair_style command"); ++ cflength = force->numeric(FLERR,arg[iarg+1]); ++ iarg += 2; ++ // energy unit conversion factor ++ } else if (strcmp(arg[iarg],"cfenergy") == 0) { ++ if (iarg+2 > narg) ++ error->all(FLERR,"Illegal pair_style command"); ++ cfenergy = force->numeric(FLERR,arg[iarg+1]); ++ iarg += 2; ++ } else error->all(FLERR,"Illegal pair_style command"); ++ } ++ ++ for (auto f : fp) ++ { ++ fprintf(f, "*****************************************" ++ "**************************************\n"); ++ fprintf(f, "pair_style nnp/external settings:\n"); ++ fprintf(f, "---------------------------------\n"); ++ fprintf(f, "elements = %s\n", elements); ++ fprintf(f, "dir = %s\n", directory); ++ fprintf(f, "command = %s\n", command); ++ fprintf(f, "cflength = %16.8E\n", cflength); ++ fprintf(f, "cfenergy = %16.8E\n", cfenergy); ++ fprintf(f, "*****************************************" ++ "**************************************\n"); ++ fprintf(f, "CAUTION: Explicit element mapping is not available for nnp/external,\n"); ++ fprintf(f, " please carefully check whether this map between LAMMPS\n"); ++ fprintf(f, " atom types and element strings is correct:\n"); ++ fprintf(f, "---------------------------\n"); ++ fprintf(f, "LAMMPS type | NNP element\n"); ++ fprintf(f, "---------------------------\n"); ++ int lammpsNtypes = em.size(); ++ for (int i = 0; i < lammpsNtypes; ++i) ++ { ++ fprintf(f, "%11d <-> %2s (%3zu)\n", ++ i, em[i].c_str(), em.atomicNumber(i)); ++ } ++ fprintf(f, "*****************************************" ++ "**************************************\n"); ++ } ++} ++ ++/* ---------------------------------------------------------------------- ++ set coeffs for one or more type pairs ++------------------------------------------------------------------------- */ ++ ++void PairNNPExternal::coeff(int narg, char **arg) ++{ ++ if (!allocated) allocate(); ++ ++ if (narg != 3) error->all(FLERR,"Incorrect args for pair coefficients"); ++ ++ int ilo,ihi,jlo,jhi; ++ force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi); ++ force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi); ++ ++ maxCutoffRadius = force->numeric(FLERR,arg[2]); ++ ++ // TODO: Check how this flag is set. ++ int count = 0; ++ for(int i=ilo; i<=ihi; i++) { ++ for(int j=MAX(jlo,i); j<=jhi; j++) { ++ setflag[i][j] = 1; ++ count++; ++ } ++ } ++ ++ if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients"); ++} ++ ++/* ---------------------------------------------------------------------- ++ init specific to this pair style ++------------------------------------------------------------------------- */ ++ ++void PairNNPExternal::init_style() ++{ ++ if (comm->nprocs > 1) ++ { ++ error->all(FLERR,"MPI is not supported for this pair_style"); ++ } ++} ++ ++/* ---------------------------------------------------------------------- ++ init for one type pair i,j and corresponding j,i ++------------------------------------------------------------------------- */ ++ ++double PairNNPExternal::init_one(int i, int j) ++{ ++ // TODO: Check how this actually works for different cutoffs. ++ return maxCutoffRadius; ++} ++ ++/* ---------------------------------------------------------------------- ++ proc 0 writes to restart file ++------------------------------------------------------------------------- */ ++ ++void PairNNPExternal::write_restart(FILE *fp) ++{ ++ return; ++} ++ ++/* ---------------------------------------------------------------------- ++ proc 0 reads from restart file, bcasts ++------------------------------------------------------------------------- */ ++ ++void PairNNPExternal::read_restart(FILE *fp) ++{ ++ return; ++} ++ ++/* ---------------------------------------------------------------------- ++ proc 0 writes to restart file ++------------------------------------------------------------------------- */ ++ ++void PairNNPExternal::write_restart_settings(FILE *fp) ++{ ++ return; ++} ++ ++/* ---------------------------------------------------------------------- ++ proc 0 reads from restart file, bcasts ++------------------------------------------------------------------------- */ ++ ++void PairNNPExternal::read_restart_settings(FILE *fp) ++{ ++ return; ++} ++ ++/* ---------------------------------------------------------------------- ++ allocate all arrays ++------------------------------------------------------------------------- */ ++ ++void PairNNPExternal::allocate() ++{ ++ allocated = 1; ++ int n = atom->ntypes; ++ ++ memory->create(setflag,n+1,n+1,"pair:setflag"); ++ for (int i = 1; i <= n; i++) ++ for (int j = i; j <= n; j++) ++ setflag[i][j] = 0; ++ ++ memory->create(cutsq,n+1,n+1,"pair:cutsq"); ++} +diff --git a/src/interface/LAMMPS/src/USER-NNP/pair_nnp_external.h b/src/interface/LAMMPS/src/USER-NNP/pair_nnp_external.h +new file mode 100644 +index 0000000..2618b44 +--- /dev/null ++++ b/src/interface/LAMMPS/src/USER-NNP/pair_nnp_external.h +@@ -0,0 +1,55 @@ ++// Copyright 2018 Andreas Singraber (University of Vienna) ++// ++// This Source Code Form is subject to the terms of the Mozilla Public ++// License, v. 2.0. If a copy of the MPL was not distributed with this ++// file, You can obtain one at http://mozilla.org/MPL/2.0/. ++ ++#ifdef PAIR_CLASS ++ ++PairStyle(nnp/external,PairNNPExternal) ++ ++#else ++ ++#ifndef LMP_PAIR_NNP_EXTERNAL_H ++#define LMP_PAIR_NNP_EXTERNAL_H ++ ++#include "pair.h" ++#include "ElementMap.h" ++#include "Structure.h" ++ ++namespace LAMMPS_NS { ++ ++class PairNNPExternal : public Pair { ++ ++ public: ++ ++ PairNNPExternal(class LAMMPS *); ++ virtual ~PairNNPExternal(); ++ virtual void compute(int, int); ++ virtual void settings(int, char **); ++ virtual void coeff(int, char **); ++ virtual void init_style(); ++ virtual double init_one(int, int); ++ virtual void write_restart(FILE *); ++ virtual void read_restart(FILE *); ++ virtual void write_restart_settings(FILE *); ++ virtual void read_restart_settings(FILE *); ++ ++ protected: ++ ++ virtual void allocate(); ++ ++ double cflength; ++ double cfenergy; ++ double maxCutoffRadius; ++ char* directory; ++ char* elements; ++ char* command; ++ nnp::ElementMap em; ++ nnp::Structure structure; ++}; ++ ++} ++ ++#endif ++#endif +diff --git a/src/interface/makefile b/src/interface/makefile +index c2c4e15..eb1bb51 100644 +--- a/src/interface/makefile ++++ b/src/interface/makefile +@@ -45,10 +45,11 @@ lammps-nnp: + tar -xzf $(LAMMPS_VERSION).tar.gz && mv lammps-$(LAMMPS_VERSION) lammps-nnp + ln -s $(PROJECT_DIR)/../../ lammps-nnp/lib/nnp + cp -r ./LAMMPS/src/USER-NNP lammps-nnp/src/ ++ sed -i -E "s,(PKG_LIB .*lnnp)(.*),\1 $(PROJECT_LDFLAGS_BLAS)\2," lammps-nnp/src/USER-NNP/Install.sh + sed -i "s/^CC .*$$/CC = $(PROJECT_MPICC)/" lammps-nnp/src/MAKE/Makefile.mpi + sed -i "s/^CCFLAGS .*$$/CCFLAGS = $(PROJECT_CFLAGS) $(PROJECT_CFLAGS_MPI)/" lammps-nnp/src/MAKE/Makefile.mpi + sed -i "s/^LINK .*$$/LINK = $(PROJECT_MPICC)/" lammps-nnp/src/MAKE/Makefile.mpi +- sed -i "s/^LINKFLAGS .*$$/LINKFLAGS = $(PROJECT_CFLAGS) $(PROJECT_CFLAGS_MPI)/" lammps-nnp/src/MAKE/Makefile.mpi ++ sed -i "s/^LINKFLAGS .*$$/LINKFLAGS = $(PROJECT_CFLAGS) $(PROJECT_CFLAGS_MPI) $(PROJECT_LDFLAGS_BLAS)/" lammps-nnp/src/MAKE/Makefile.mpi + if [ "$(MODE)" = "test" ]; then \ + sed -i "/^CCFLAGS =/ s/$$/ $(PROJECT_DEBUG) $(PROJECT_TEST)/" lammps-nnp/src/MAKE/Makefile.mpi; \ + sed -i "/^LINKFLAGS =/ s/$$/ $(PROJECT_DEBUG) $(PROJECT_TEST)/" lammps-nnp/src/MAKE/Makefile.mpi; \ +diff --git a/src/libnnp/Atom.cpp b/src/libnnp/Atom.cpp +index f72eab7..e32cbcc 100644 +--- a/src/libnnp/Atom.cpp ++++ b/src/libnnp/Atom.cpp +@@ -35,6 +35,7 @@ Atom::Atom() : hasNeighborList (false), + numNeighborsUnique (0 ), + numSymmetryFunctions (0 ), + energy (0.0 ), ++ chi (0.0 ), + charge (0.0 ), + chargeRef (0.0 ) + { +@@ -47,21 +48,47 @@ void Atom::collectDGdxia(size_t indexAtom, size_t indexComponent) + { + dGdxia[i] = 0.0; + } +- for (size_t i = 0; i < numNeighbors; i++) ++ ++ if (useChargeNeuron) + { +- if (neighbors[i].index == indexAtom) ++ for (size_t i = 0; i < numNeighbors; i++) + { +- for (size_t j = 0; j < numSymmetryFunctions; ++j) ++ if (neighbors[i].index == indexAtom) + { +- dGdxia[j] += neighbors[i].dGdr[j][indexComponent]; ++ for (size_t j = 0; j < numSymmetryFunctions; ++j) ++ { ++ dGdxia[j] += neighbors[i].dGdr[j][indexComponent]; ++ dGdxia[numSymmetryFunctions] += dQdG[j] * neighbors[i].dGdr[j][indexComponent]; ++ } ++ } ++ } ++ if (index == indexAtom) ++ { ++ for (size_t i = 0; i < numSymmetryFunctions; ++i) ++ { ++ dGdxia[i] += dGdr[i][indexComponent]; ++ dGdxia[numSymmetryFunctions] += dQdG[i] * dGdr[i][indexComponent]; + } + } + } +- if (index == indexAtom) ++ else + { +- for (size_t i = 0; i < numSymmetryFunctions; ++i) ++ for (size_t i = 0; i < numNeighbors; i++) ++ { ++ if (neighbors[i].index == indexAtom) ++ { ++ for (size_t j = 0; j < numSymmetryFunctions; ++j) ++ { ++ dGdxia[j] += neighbors[i].dGdr[j][indexComponent]; ++ } ++ } ++ } ++ if (index == indexAtom) + { +- dGdxia[i] += dGdr[i][indexComponent]; ++ for (size_t i = 0; i < numSymmetryFunctions; ++i) ++ { ++ dGdxia[i] += dGdr[i][indexComponent]; ++ } + } + } + +@@ -86,6 +113,8 @@ void Atom::toNormalizedUnits(double convEnergy, double convLength) + #endif + } + // Take care of extra charge neuron. ++ // Correction in last element of dGdxia is not necessary (sum ++ // over [0,numSymmetryFunctions) accounts for this). + if (useChargeNeuron) dEdG.at(numSymmetryFunctions) *= convEnergy; + } + +@@ -193,7 +222,8 @@ void Atom::allocate(bool all) + else dEdG.resize(numSymmetryFunctions, 0.0); + dQdG.resize(numSymmetryFunctions, 0.0); + #ifdef NNP_FULL_SFD_MEMORY +- dGdxia.resize(numSymmetryFunctions, 0.0); ++ if (useChargeNeuron) dGdxia.resize(numSymmetryFunctions + 1, 0.0); ++ else dGdxia.resize(numSymmetryFunctions, 0.0); + #endif + dGdr.resize(numSymmetryFunctions); + } +@@ -293,6 +323,13 @@ size_t Atom::getNumNeighbors(double cutoffRadius) const + return numNeighborsLocal; + } + ++bool Atom::isNeighbor(size_t index) const ++{ ++ for (auto const& n : neighbors) if (n.index == index) return true; ++ ++ return false; ++} ++ + void Atom::updateError(string const& property, + map& error, + size_t& count) const +@@ -360,6 +397,7 @@ vector Atom::info() const + v.push_back(strpr("numNeighborsUnique : %d\n", numNeighborsUnique)); + v.push_back(strpr("numSymmetryFunctions : %d\n", numSymmetryFunctions)); + v.push_back(strpr("energy : %16.8E\n", energy)); ++ v.push_back(strpr("chi : %16.8E\n", chi)); + v.push_back(strpr("charge : %16.8E\n", charge)); + v.push_back(strpr("chargeRef : %16.8E\n", chargeRef)); + v.push_back(strpr("r : %16.8E %16.8E %16.8E\n", r[0], r[1], r[2])); +diff --git a/src/libnnp/Atom.h b/src/libnnp/Atom.h +index 18aeacc..53c128c 100644 +--- a/src/libnnp/Atom.h ++++ b/src/libnnp/Atom.h +@@ -109,6 +109,8 @@ struct Atom + std::size_t numSymmetryFunctions; + /// Atomic energy determined by neural network. + double energy; ++ /// Atomic electronegativity determined by neural network. ++ double chi; + /// Atomic charge determined by neural network. + double charge; + /// Atomic reference charge. +@@ -226,6 +228,13 @@ struct Atom + * smaller cutoff is requested. + */ + std::size_t getNumNeighbors(double cutoffRadius) const; ++ /** Return whether atom is a neighbor. ++ * ++ * @param[in] index Index of atom in question. ++ * ++ * @return `True` if atom is neighbor of this atom. ++ */ ++ bool isNeighbor(std::size_t index) const; + /** Update property error metrics with data from this atom. + * + * @param[in] property One of "force" or "charge". +diff --git a/src/libnnp/Element.cpp b/src/libnnp/Element.cpp +index 4c98a35..1a04623 100644 +--- a/src/libnnp/Element.cpp ++++ b/src/libnnp/Element.cpp +@@ -57,6 +57,8 @@ Element::Element(size_t const index, ElementMap const& elementMap) : + index (index ), + atomicNumber (elementMap.atomicNumber(index)), + atomicEnergyOffset (0.0 ), ++ hardness (0.0 ), ++ qsigma (0.0 ), + symbol (elementMap.symbol(index) ) + { + } +@@ -428,17 +430,6 @@ void Element::calculateSymmetryFunctions(Atom& atom, + it = symmetryFunctions.begin(); + it != symmetryFunctions.end(); ++it) + { +- //cerr << (*it)->getIndex() << " " +- // << elementMap[(*it)->getEc()] << " " +- // << (*it)->getUnique() << "\n"; +- //auto cid = (*it)->getCacheIdentifiers(); +- //for (auto icid : cid) cerr << icid << "\n"; +- //auto ci = (*it)->getCacheIndices(); +- //for (auto eci : ci) +- //{ +- // for (auto ici : eci) cerr << ici << " "; +- // cerr << "\n"; +- //} + (*it)->calculate(atom, derivatives); + } + +diff --git a/src/libnnp/Element.h b/src/libnnp/Element.h +index ddc9c9e..f90752c 100644 +--- a/src/libnnp/Element.h ++++ b/src/libnnp/Element.h +@@ -66,6 +66,12 @@ public: + /** Set #atomicEnergyOffset. + */ + void setAtomicEnergyOffset(double atomicEnergyOffset); ++ /** Set #hardness. ++ */ ++ void setHardness(double hardness); ++ /** Set #qsigma. ++ */ ++ void setQsigma(double qsigma); + /** Get #index. + */ + std::size_t getIndex() const; +@@ -75,6 +81,12 @@ public: + /** Get #atomicEnergyOffset. + */ + double getAtomicEnergyOffset() const; ++ /** Get #hardness. ++ */ ++ double getHardness() const; ++ /** Get #qsigma. ++ */ ++ double getQsigma() const; + /** Get #symbol. + */ + std::string getSymbol() const; +@@ -237,6 +249,10 @@ protected: + std::size_t atomicNumber; + /// Offset energy for every atom of this element. + double atomicEnergyOffset; ++ /// Atomic hardness for global charge equilibration. ++ double hardness; ++ /// Gaussian width of charge distribution. ++ double qsigma; + /// Element symbol. + std::string symbol; + /// Number of relevant symmetry functions for each neighbor element. +@@ -264,6 +280,20 @@ inline void Element::setAtomicEnergyOffset(double atomicEnergyOffset) + return; + } + ++inline void Element::setHardness(double hardness) ++{ ++ this->hardness = hardness; ++ ++ return; ++} ++ ++inline void Element::setQsigma(double qsigma) ++{ ++ this->qsigma = qsigma; ++ ++ return; ++} ++ + inline size_t Element::getIndex() const + { + return index; +@@ -279,6 +309,16 @@ inline double Element::getAtomicEnergyOffset() const + return atomicEnergyOffset; + } + ++inline double Element::getHardness() const ++{ ++ return hardness; ++} ++ ++inline double Element::getQsigma() const ++{ ++ return qsigma; ++} ++ + inline std::string Element::getSymbol() const + { + return symbol; +diff --git a/src/libnnp/Mode.cpp b/src/libnnp/Mode.cpp +index bddcef3..d62723e 100644 +--- a/src/libnnp/Mode.cpp ++++ b/src/libnnp/Mode.cpp +@@ -24,87 +24,45 @@ + #include // std::min, std::max, std::remove_if + #include // atoi, atof + #include // std::ifstream +-#ifndef NNP_NO_SF_CACHE ++#include + #include // std::multimap +-#endif + #include // std::numeric_limits + #include // std::runtime_error + #include // std::piecewise_construct, std::forward_as_tuple + + using namespace std; + using namespace nnp; +- +-Mode::Mode() : nnpType (NNPType::SHORT_ONLY), +- normalize (false ), +- checkExtrapolationWarnings(false ), +- useChargeNN (false ), +- numElements (0 ), +- maxCutoffRadius (0.0 ), +- cutoffAlpha (0.0 ), +- meanEnergy (0.0 ), +- convEnergy (1.0 ), +- convLength (1.0 ) ++using namespace Eigen; ++ ++Mode::Mode() : nnpType (NNPType::HDNNP_2G), ++ normalize (false ), ++ checkExtrapolationWarnings(false ), ++ numElements (0 ), ++ maxCutoffRadius (0.0 ), ++ cutoffAlpha (0.0 ), ++ meanEnergy (0.0 ), ++ convEnergy (1.0 ), ++ convLength (1.0 ) + { + } + + void Mode::initialize() + { +- string version("" NNP_GIT_VERSION); +- if (version == "") version = "" NNP_VERSION; + + log << "\n"; + log << "*****************************************" + "**************************************\n"; + log << "\n"; +- log << "WELCOME TO n²p², A SOFTWARE PACKAGE FOR NEURAL NETWORK " +- "POTENTIALS!\n"; +- log << "-------------------------------------------------------" +- "-----------\n"; ++ log << " NNP LIBRARY " NNP_GIT_VERSION "\n"; ++ log << " ------------------\n"; + log << "\n"; +- log << "n²p² version : " + version + "\n"; +- log << "------------------------------------------------------------\n"; +- log << "Git branch : " NNP_GIT_BRANCH "\n"; +- log << "Git revision : " NNP_GIT_REV "\n"; +- log << "Compile date/time : " __DATE__ " " __TIME__ "\n"; +- log << "------------------------------------------------------------\n"; ++ log << "Git branch : " NNP_GIT_BRANCH "\n"; ++ log << "Git revision: " NNP_GIT_REV "\n"; + log << "\n"; + #ifdef _OPENMP +- log << strpr("OpenMP threads : %d\n", omp_get_max_threads()); +- log << "------------------------------------------------------------\n"; ++ log << strpr("Number of OpenMP threads: %d", omp_get_max_threads()); + log << "\n"; + #endif +- +- log << "Please cite the following papers when publishing results " +- "obtained with n²p²:\n"; +- log << "-----------------------------------------" +- "--------------------------------------\n"; +- log << " * General citation for n²p² and the LAMMPS interface:\n"; +- log << "\n"; +- log << " Singraber, A.; Behler, J.; Dellago, C.\n"; +- log << " Library-Based LAMMPS Implementation of High-Dimensional\n"; +- log << " Neural Network Potentials.\n"; +- log << " J. Chem. Theory Comput. 2019 15 (3), 1827–1840.\n"; +- log << " https://doi.org/10.1021/acs.jctc.8b00770\n"; +- log << "-----------------------------------------" +- "--------------------------------------\n"; +- log << " * Additionally, if you use the NNP training features of n²p²:\n"; +- log << "\n"; +- log << " Singraber, A.; Morawietz, T.; Behler, J.; Dellago, C.\n"; +- log << " Parallel Multistream Training of High-Dimensional Neural\n"; +- log << " Network Potentials.\n"; +- log << " J. Chem. Theory Comput. 2019, 15 (5), 3075–3092.\n"; +- log << " https://doi.org/10.1021/acs.jctc.8b01092\n"; +- log << "-----------------------------------------" +- "--------------------------------------\n"; +- log << " * Additionally, if polynomial symmetry functions are used:\n"; +- log << "\n"; +- log << " Bircher, M. P.; Singraber, A.; Dellago, C.\n"; +- log << " Improved Description of Atomic Environments Using Low-Cost\n"; +- log << " Polynomial Functions with Compact Support.\n"; +- log << " arXiv:2010.14414 [cond-mat, physics:physics] 2020.\n"; +- log << " https://arxiv.org/abs/2010.14414\n"; +- +- + log << "*****************************************" + "**************************************\n"; + +@@ -128,18 +86,28 @@ void Mode::loadSettingsFile(string const& fileName) + + if (settings.keywordExists("nnp_type")) + { +- nnpType = (NNPType)atoi(settings["nnp_type"].c_str()); ++ string nnpTypeString = settings["nnp_type"]; ++ if (nnpTypeString == "2G-HDNNP") nnpType = NNPType::HDNNP_2G; ++ else if (nnpTypeString == "4G-HDNNP") nnpType = NNPType::HDNNP_4G; ++ else if (nnpTypeString == "Q-HDNNP") nnpType = NNPType::HDNNP_Q; ++ else nnpType = (NNPType)atoi(settings["nnp_type"].c_str()); + } + +- if (nnpType == NNPType::SHORT_ONLY) ++ if (nnpType == NNPType::HDNNP_2G) + { +- log << "This settings file defines a short-range only NNP.\n"; ++ log << "This settings file defines a short-range NNP (2G-HDNNP).\n"; + } +- else if (nnpType == NNPType::SHORT_CHARGE_NN) ++ else if (nnpType == NNPType::HDNNP_4G) + { +- log << "This settings file defines a short-range NNP with additional " +- "charge NN (method by M. Bircher).\n"; +- useChargeNN = true; ++ log << "This settings file defines a NNP with electrostatics and\n" ++ "non-local charge transfer (4G-HDNNP).\n"; ++ } ++ else if (nnpType == NNPType::HDNNP_Q) ++ { ++ log << "This settings file defines a short-range NNP similar to\n" ++ "4G-HDNNP with additional charge NN but with neither\n" ++ "electrostatics nor global charge equilibration\n" ++ "(method by M. Bircher).\n"; + } + else + { +@@ -280,9 +248,27 @@ void Mode::setupElements() + log << strpr("Element %2zu: %16.8E\n", + i, elements.at(i).getAtomicEnergyOffset()); + } +- + log << "Energy offsets are automatically subtracted from reference " + "energies.\n"; ++ ++ if (nnpType == NNPType::HDNNP_4G) ++ { ++ Settings::KeyRange r = settings.getValues("fixed_gausswidth"); ++ for (Settings::KeyMap::const_iterator it = r.first; ++ it != r.second; ++it) ++ { ++ vector args = split(reduce(it->second.first)); ++ size_t element = elementMap[args.at(0)]; ++ elements.at(element).setQsigma(atof(args.at(1).c_str())); ++ } ++ log << "Gaussian width of charge distribution per element:\n"; ++ for (size_t i = 0; i < elementMap.size(); ++i) ++ { ++ log << strpr("Element %2zu: %16.8E\n", ++ i, elements.at(i).getQsigma()); ++ } ++ } ++ + log << "*****************************************" + "**************************************\n"; + +@@ -917,111 +903,248 @@ void Mode::setupNeuralNetwork() + "**************************************\n"; + log << "\n"; + +- struct NeuralNetworkTopology +- { +- int numLayers = 0; +- vector numNeuronsPerLayer; +- vector activationFunctionsPerLayer; +- }; +- +- vector nnt(numElements); +- +- size_t globalNumHiddenLayers = +- (size_t)atoi(settings["global_hidden_layers_short"].c_str()); +- vector globalNumNeuronsPerHiddenLayer = +- split(reduce(settings["global_nodes_short"])); +- vector globalActivationFunctions = +- split(reduce(settings["global_activation_short"])); +- +- for (size_t i = 0; i < numElements; ++i) +- { +- NeuralNetworkTopology& t = nnt.at(i); +- t.numLayers = 2 + globalNumHiddenLayers; +- t.numNeuronsPerLayer.resize(t.numLayers, 0); +- t.activationFunctionsPerLayer.resize(t.numLayers, +- NeuralNetwork::AF_IDENTITY); ++ string id; ++ ++ // Some NNP types require extra NNs. ++ if (nnpType == NNPType::HDNNP_4G) ++ { ++ id = "elec"; ++ nnk.push_back(id); ++ nns[id].id = id; ++ nns.at(id).name = "electronegativity"; ++ nns.at(id).weightFileFormat = "weightse.%03zu.data"; ++ nns.at(id).keywordSuffix = "_electrostatic"; ++ nns.at(id).keywordSuffix2 = "_charge"; ++ } ++ else if(nnpType == NNPType::HDNNP_Q) ++ { ++ id = "elec"; ++ nnk.push_back(id); ++ nns[id].id = id; ++ nns.at(id).name = "charge"; ++ nns.at(id).weightFileFormat = "weightse.%03zu.data"; ++ nns.at(id).keywordSuffix = "_electrostatic"; ++ nns.at(id).keywordSuffix2 = "_charge"; ++ } ++ ++ // All NNP types contain a short range NN. ++ id = "short"; ++ nnk.push_back(id); ++ nns[id].id = id; ++ nns.at(id).name = "short range"; ++ nns.at(id).weightFileFormat = "weights.%03zu.data"; ++ nns.at(id).keywordSuffix = "_short"; ++ nns.at(id).keywordSuffix2 = "_short"; ++ ++ // Loop over all NNs and set global properties. ++ for (auto& k : nnk) ++ { ++ // Each elements number of hidden layers. ++ size_t globalNumHiddenLayers = 0; ++ // Abbreviation for current NN. ++ NNSetup& nn = nns.at(k); ++ // Set size of NN topology vector. ++ nn.topology.resize(numElements); ++ // First, check for global number of hidden layers. ++ string keyword = "global_hidden_layers" + nn.keywordSuffix; ++ if (settings.keywordExists(keyword)) ++ { ++ globalNumHiddenLayers = atoi(settings[keyword].c_str()); ++ for (auto& t : nn.topology) ++ { ++ t.numLayers = globalNumHiddenLayers + 2; ++ } ++ } ++ // Now, check for per-element number of hidden layers. ++ keyword = "element_hidden_layers" + nn.keywordSuffix; ++ if (settings.keywordExists(keyword)) ++ { ++ Settings::KeyRange r = settings.getValues(keyword); ++ for (Settings::KeyMap::const_iterator it = r.first; ++ it != r.second; ++it) ++ { ++ vector args = split(reduce(it->second.first)); ++ size_t const e = elementMap[args.at(0)]; ++ size_t const n = atoi(args.at(1).c_str()); ++ nn.topology.at(e).numLayers = n + 2; ++ } ++ } ++ // Check whether user has set all NN's number of layers correctly. ++ for (auto& t : nn.topology) ++ { ++ if (t.numLayers == 0) ++ { ++ throw runtime_error("ERROR: Number of neural network hidden " ++ "layers unset for some elements.\n"); ++ } ++ } ++ // Finally, allocate NN topologies data. ++ for (auto& t : nn.topology) ++ { ++ t.numNeuronsPerLayer.resize(t.numLayers, 0); ++ t.activationFunctionsPerLayer.resize(t.numLayers, ++ NeuralNetwork::AF_UNSET); ++ } + +- for (int i = 0; i < t.numLayers; i++) ++ // Now read global number of neurons and activation functions. ++ vector globalNumNeuronsPerHiddenLayer; ++ keyword = "global_nodes" + nn.keywordSuffix; ++ if (settings.keywordExists(keyword)) + { +- NeuralNetwork:: +- ActivationFunction& a = t.activationFunctionsPerLayer[i]; +- if (i == 0) ++ globalNumNeuronsPerHiddenLayer = split(reduce(settings[keyword])); ++ if (globalNumHiddenLayers != globalNumNeuronsPerHiddenLayer.size()) + { +- t.numNeuronsPerLayer[i] = 0; +- a = NeuralNetwork::AF_IDENTITY; ++ throw runtime_error(strpr("ERROR: Inconsistent global NN " ++ "topology keyword \"%s\".\n", ++ keyword.c_str())); + } +- else if (i == t.numLayers - 1) ++ } ++ vector globalActivationFunctions; ++ keyword = "global_activation" + nn.keywordSuffix; ++ if (settings.keywordExists(keyword)) ++ { ++ globalActivationFunctions = split(reduce(settings[keyword])); ++ if (globalNumHiddenLayers != globalActivationFunctions.size() - 1) + { +- t.numNeuronsPerLayer[i] = 1; +- a = NeuralNetwork::AF_IDENTITY; ++ throw runtime_error(strpr("ERROR: Inconsistent global NN " ++ "topology keyword \"%s\".\n", ++ keyword.c_str())); + } +- else ++ } ++ // Set global number of neurons and activation functions if provided. ++ bool globalNumNeurons = (globalNumNeuronsPerHiddenLayer.size() != 0); ++ bool globalActivation = (globalActivationFunctions.size() != 0); ++ for (size_t i = 0; i < numElements; ++i) ++ { ++ NNSetup::Topology& t = nn.topology.at(i); ++ size_t const nsf = elements.at(i).numSymmetryFunctions(); ++ // Set input layer. Number of input layer neurons depends on NNP ++ // type and NN purpose. ++ if (nnpType == NNPType::HDNNP_2G) + { +- t.numNeuronsPerLayer[i] = +- atoi(globalNumNeuronsPerHiddenLayer.at(i-1).c_str()); +- if (globalActivationFunctions.at(i-1) == "l") +- { +- a = NeuralNetwork::AF_IDENTITY; +- } +- else if (globalActivationFunctions.at(i-1) == "t") +- { +- a = NeuralNetwork::AF_TANH; +- } +- else if (globalActivationFunctions.at(i-1) == "s") +- { +- a = NeuralNetwork::AF_LOGISTIC; +- } +- else if (globalActivationFunctions.at(i-1) == "p") ++ // Can assume NN id is "short". ++ t.numNeuronsPerLayer.at(0) = nsf; ++ } ++ else if (nnpType == NNPType::HDNNP_4G || ++ nnpType == NNPType::HDNNP_Q) ++ { ++ // NN with id "elec" requires only SFs. ++ if (k == "elec") t.numNeuronsPerLayer.at(0) = nsf; ++ // "short" NN needs extra charge neuron. ++ else if (k == "short") t.numNeuronsPerLayer.at(0) = nsf + 1; ++ } ++ // Set dummy input neuron activation function. ++ t.activationFunctionsPerLayer.at(0) = NeuralNetwork::AF_IDENTITY; ++ // Set output layer. Assume single output neuron. ++ t.numNeuronsPerLayer.at(t.numLayers - 1) = 1; ++ // If this element's NN does not use the global number of hidden ++ // layers it makes no sense to set the global number of hidden ++ // neurons or activation functions. Hence, skip the settings here, ++ // appropriate settings should follow later in the per-element ++ // section. ++ if ((size_t)t.numLayers != globalNumHiddenLayers + 2) continue; ++ for (int j = 1; j < t.numLayers; ++j) ++ { ++ if ((j == t.numLayers - 1) && globalActivation) + { +- a = NeuralNetwork::AF_SOFTPLUS; ++ t.activationFunctionsPerLayer.at(j) = activationFromString( ++ globalActivationFunctions.at(t.numLayers - 2)); + } +- else if (globalActivationFunctions.at(i-1) == "r") ++ else + { +- a = NeuralNetwork::AF_RELU; ++ if (globalNumNeurons) ++ { ++ t.numNeuronsPerLayer.at(j) = atoi( ++ globalNumNeuronsPerHiddenLayer.at(j - 1).c_str()); ++ } ++ if (globalActivation) ++ { ++ t.activationFunctionsPerLayer.at(j) = ++ activationFromString( ++ globalActivationFunctions.at(j - 1)); ++ } + } +- else if (globalActivationFunctions.at(i-1) == "g") ++ } ++ } ++ // Override global number of neurons with per-element keyword. ++ keyword = "element_nodes" + nn.keywordSuffix; ++ if (settings.keywordExists(keyword)) ++ { ++ Settings::KeyRange r = settings.getValues(keyword); ++ for (Settings::KeyMap::const_iterator it = r.first; ++ it != r.second; ++it) ++ { ++ vector args = split(reduce(it->second.first)); ++ size_t e = elementMap[args.at(0)]; ++ size_t n = args.size() - 1; ++ NNSetup::Topology& t = nn.topology.at(e); ++ if ((size_t)t.numLayers != n + 2) + { +- a = NeuralNetwork::AF_GAUSSIAN; ++ throw runtime_error(strpr("ERROR: Inconsistent per-element" ++ " NN topology keyword \"%s\".\n", ++ keyword.c_str())); + } +- else if (globalActivationFunctions.at(i-1) == "c") ++ for (int j = 1; j < t.numLayers - 2; ++j) + { +- a = NeuralNetwork::AF_COS; ++ t.numNeuronsPerLayer.at(j) = atoi(args.at(j).c_str()); + } +- else if (globalActivationFunctions.at(i-1) == "S") ++ } ++ } ++ // Override global activation functions with per-element keyword. ++ keyword = "element_activation" + nn.keywordSuffix; ++ if (settings.keywordExists(keyword)) ++ { ++ Settings::KeyRange r = settings.getValues(keyword); ++ for (Settings::KeyMap::const_iterator it = r.first; ++ it != r.second; ++it) ++ { ++ vector args = split(reduce(it->second.first)); ++ size_t e = elementMap[args.at(0)]; ++ size_t n = args.size() - 1; ++ NNSetup::Topology& t = nn.topology.at(e); ++ if ((size_t)t.numLayers != n + 1) + { +- a = NeuralNetwork::AF_REVLOGISTIC; ++ throw runtime_error(strpr("ERROR: Inconsistent per-element" ++ " NN topology keyword \"%s\".\n", ++ keyword.c_str())); + } +- else if (globalActivationFunctions.at(i-1) == "e") ++ for (int j = 1; j < t.numLayers - 1; ++j) + { +- a = NeuralNetwork::AF_EXP; ++ t.activationFunctionsPerLayer.at(j) = ++ activationFromString(args.at(j).c_str()); + } +- else if (globalActivationFunctions.at(i-1) == "h") ++ } ++ } ++ ++ // Finally check everything for any unset NN property. ++ for (size_t i = 0; i < numElements; ++i) ++ { ++ NNSetup::Topology const& t = nn.topology.at(i); ++ for (int j = 0; j < t.numLayers; ++j) ++ { ++ if (t.numNeuronsPerLayer.at(j) == 0) + { +- a = NeuralNetwork::AF_HARMONIC; ++ throw runtime_error(strpr( ++ "ERROR: NN \"%s\", element %2s: number of " ++ "neurons for layer %d unset.\n", ++ nn.id.c_str(), ++ elements.at(i).getSymbol().c_str(), ++ j)); + } +- else ++ if (t.activationFunctionsPerLayer.at(j) ++ == NeuralNetwork::AF_UNSET) + { +- throw runtime_error("ERROR: Unknown activation " +- "function.\n"); ++ throw runtime_error(strpr( ++ "ERROR: NN \"%s\", element %2s: activation " ++ "functions for layer %d unset.\n", ++ nn.id.c_str(), ++ elements.at(i).getSymbol().c_str(), ++ j)); + } + } + } + } + +- if (settings.keywordExists("element_nodes_short")) +- { +- Settings::KeyRange r = settings.getValues("element_nodes_short"); +- for (Settings::KeyMap::const_iterator it = r.first; +- it != r.second; ++it) +- { +- vector args = split(reduce(it->second.first)); +- size_t e = elementMap[args.at(0)]; +- size_t l = atoi(args.at(1).c_str()); +- +- nnt.at(e).numNeuronsPerLayer.at(l) = +- (size_t)atoi(args.at(2).c_str()); +- } +- } + + bool normalizeNeurons = settings.keywordExists("normalize_nodes"); + log << strpr("Normalize neurons (all elements): %d\n", +@@ -1029,40 +1152,26 @@ void Mode::setupNeuralNetwork() + log << "-----------------------------------------" + "--------------------------------------\n"; + +- for (size_t i = 0; i < numElements; ++i) ++ // Finally, allocate all neural networks. ++ for (auto& k : nnk) + { +- Element& e = elements.at(i); +- NeuralNetworkTopology& t = nnt.at(i); +- +- t.numNeuronsPerLayer[0] = e.numSymmetryFunctions(); +- // Need one extra neuron for atomic charge. +- if (nnpType == NNPType::SHORT_CHARGE_NN) t.numNeuronsPerLayer[0]++; +- e.neuralNetworks.emplace(piecewise_construct, +- forward_as_tuple("short"), +- forward_as_tuple( +- t.numLayers, +- t.numNeuronsPerLayer.data(), +- t.activationFunctionsPerLayer.data())); +- e.neuralNetworks.at("short").setNormalizeNeurons(normalizeNeurons); +- log << strpr("Atomic short range NN for " +- "element %2s :\n", e.getSymbol().c_str()); +- log << e.neuralNetworks.at("short").info(); +- log << "-----------------------------------------" +- "--------------------------------------\n"; +- if (useChargeNN) ++ for (size_t i = 0; i < numElements; ++i) + { ++ Element& e = elements.at(i); ++ NNSetup::Topology const& t = nns.at(k).topology.at(i); + e.neuralNetworks.emplace( + piecewise_construct, +- forward_as_tuple("charge"), ++ forward_as_tuple(k), + forward_as_tuple( + t.numLayers, + t.numNeuronsPerLayer.data(), + t.activationFunctionsPerLayer.data())); +- e.neuralNetworks.at("charge") +- .setNormalizeNeurons(normalizeNeurons); +- log << strpr("Atomic charge NN for " +- "element %2s :\n", e.getSymbol().c_str()); +- log << e.neuralNetworks.at("charge").info(); ++ e.neuralNetworks.at(k).setNormalizeNeurons(normalizeNeurons); ++ log << strpr("Atomic %s NN for " ++ "element %2s :\n", ++ nns.at(k).name.c_str(), ++ e.getSymbol().c_str()); ++ log << e.neuralNetworks.at(k).info(); + log << "-----------------------------------------" + "--------------------------------------\n"; + } +@@ -1074,22 +1183,65 @@ void Mode::setupNeuralNetwork() + return; + } + +-void Mode::setupNeuralNetworkWeights(string const& fileNameFormatShort, +- string const& fileNameFormatCharge) ++void Mode::setupNeuralNetworkWeights(map fileNameFormats) ++{ ++ setupNeuralNetworkWeights("", fileNameFormats); ++ return; ++} ++ ++void Mode::setupNeuralNetworkWeights(string directoryPrefix, ++ map fileNameFormats) + { + log << "\n"; + log << "*** SETUP: NEURAL NETWORK WEIGHTS *******" + "**************************************\n"; + log << "\n"; + +- log << strpr("Short NN weight file name format: %s\n", +- fileNameFormatShort.c_str()); +- readNeuralNetworkWeights("short", fileNameFormatShort); +- if (useChargeNN) ++ for (auto k : nnk) ++ { ++ string actualFileNameFormat; ++ if (fileNameFormats.find(k) != fileNameFormats.end()) ++ { ++ actualFileNameFormat = fileNameFormats.at(k); ++ } ++ else actualFileNameFormat = nns.at(k).weightFileFormat; ++ actualFileNameFormat = directoryPrefix + actualFileNameFormat; ++ log << strpr("%s weight file name format: %s\n", ++ cap(nns.at(k).name).c_str(), ++ actualFileNameFormat.c_str()); ++ readNeuralNetworkWeights(k, actualFileNameFormat); ++ } ++ ++ log << "*****************************************" ++ "**************************************\n"; ++ ++ return; ++} ++ ++void Mode::setupAtomicHardness(string fileNameFormat) ++{ ++ log << "\n"; ++ log << "*** SETUP: ATOMIC HARDNESS **************" ++ "**************************************\n"; ++ log << "\n"; ++ ++ log << strpr("Atomic hardness file name format: %s\n", ++ fileNameFormat.c_str()); ++ for (size_t i = 0; i < numElements; ++i) + { +- log << strpr("Charge NN weight file name format: %s\n", +- fileNameFormatCharge.c_str()); +- readNeuralNetworkWeights("charge", fileNameFormatCharge); ++ string fileName = strpr(fileNameFormat.c_str(), ++ elements.at(i).getAtomicNumber()); ++ log << strpr("Atomic hardness for element %2s from file %s: ", ++ elements.at(i).getSymbol().c_str(), ++ fileName.c_str()); ++ vector const data = readColumnsFromFile(fileName, {0}).at(0); ++ if (data.size() != 1) ++ { ++ throw runtime_error("ERROR: Atomic hardness data is " ++ "inconsistent.\n"); ++ } ++ elements.at(i).setHardness(data.at(0)); ++ log << strpr("%16.8E\n", elements.at(i).getHardness()); + } + + log << "*****************************************" +@@ -1120,7 +1272,8 @@ void Mode::calculateSymmetryFunctions(Structure& structure, + if (a->hasSymmetryFunctions && !derivatives) continue; + + // Inform atom if extra charge neuron is present in short-range NN. +- if (nnpType == NNPType::SHORT_CHARGE_NN) a->useChargeNeuron = true; ++ if (nnpType == NNPType::HDNNP_4G || ++ nnpType == NNPType::HDNNP_Q) a->useChargeNeuron = true; + + // Get element of atom and set number of symmetry functions. + e = &(elements.at(a->element)); +@@ -1200,7 +1353,8 @@ void Mode::calculateSymmetryFunctionGroups(Structure& structure, + if (a->hasSymmetryFunctions && !derivatives) continue; + + // Inform atom if extra charge neuron is present in short-range NN. +- if (nnpType == NNPType::SHORT_CHARGE_NN) a->useChargeNeuron = true; ++ if (nnpType == NNPType::HDNNP_4G || ++ nnpType == NNPType::HDNNP_Q) a->useChargeNeuron = true; + + // Get element of atom and set number of symmetry functions. + e = &(elements.at(a->element)); +@@ -1259,15 +1413,18 @@ void Mode::calculateSymmetryFunctionGroups(Structure& structure, + } + + void Mode::calculateAtomicNeuralNetworks(Structure& structure, +- bool const derivatives) ++ bool const derivatives, ++ string id) + { +- if (nnpType == NNPType::SHORT_ONLY) ++ if (id == "") id = nnk.front(); ++ ++ if (nnpType == NNPType::HDNNP_2G) + { + for (vector::iterator it = structure.atoms.begin(); + it != structure.atoms.end(); ++it) + { + NeuralNetwork& nn = elements.at(it->element) +- .neuralNetworks.at("short"); ++ .neuralNetworks.at(id); + nn.setInput(&((it->G).front())); + nn.propagate(); + if (derivatives) +@@ -1277,14 +1434,51 @@ void Mode::calculateAtomicNeuralNetworks(Structure& structure, + nn.getOutput(&(it->energy)); + } + } +- else if (nnpType == NNPType::SHORT_CHARGE_NN) ++ else if (nnpType == NNPType::HDNNP_4G) ++ { ++ if (id == "elec") ++ { ++ for (auto& a : structure.atoms) ++ { ++ NeuralNetwork& nn = elements.at(a.element) ++ .neuralNetworks.at(id); ++ nn.setInput(&((a.G).front())); ++ nn.propagate(); ++ nn.getOutput(&(a.chi)); ++ log << strpr("Atom %5zu (%2s) chi: %16.8E\n", ++ a.index, elementMap[a.element].c_str(), a.chi); ++ } ++ } ++ else if (id == "short") ++ { ++ for (auto& a : structure.atoms) ++ { ++ NeuralNetwork& nn = elements.at(a.element) ++ .neuralNetworks.at(id); ++ nn.setInput(&((a.G).front())); ++ // TODO: This part should simplify with improved NN class. ++ for (size_t i = 0; i < a.G.size(); ++i) ++ { ++ nn.setInput(i, a.G.at(i)); ++ } ++ // Set additional charge neuron. ++ nn.setInput(a.G.size(), a.charge); ++ nn.propagate(); ++ nn.getOutput(&(a.energy)); ++ log << strpr("Atom %5zu (%2s) energy: %16.8E\n", ++ a.index, elementMap[a.element].c_str(), a.energy); ++ } ++ } ++ } ++ else if (nnpType == NNPType::HDNNP_Q) + { ++ // Ignore ID, both NNs are computed here. + for (vector::iterator it = structure.atoms.begin(); + it != structure.atoms.end(); ++it) + { + // First the charge NN. + NeuralNetwork& nnCharge = elements.at(it->element) +- .neuralNetworks.at("charge"); ++ .neuralNetworks.at("elec"); + nnCharge.setInput(&((it->G).front())); + nnCharge.propagate(); + if (derivatives) +@@ -1296,6 +1490,7 @@ void Mode::calculateAtomicNeuralNetworks(Structure& structure, + // Now the short-range NN (have to set input neurons individually). + NeuralNetwork& nnShort = elements.at(it->element) + .neuralNetworks.at("short"); ++ // TODO: This part should simplify with improved NN class. + for (size_t i = 0; i < it->G.size(); ++i) + { + nnShort.setInput(i, it->G.at(i)); +@@ -1314,6 +1509,47 @@ void Mode::calculateAtomicNeuralNetworks(Structure& structure, + return; + } + ++// TODO: Make this const? ++void Mode::chargeEquilibration(Structure& structure) ++{ ++ Structure& s = structure; ++ ++ // Prepare hardness vector and precalculate gamma(i, j). ++ VectorXd hardness(numElements); ++ MatrixXd siggam(numElements, numElements); ++ for (size_t i = 0; i < numElements; ++i) ++ { ++ hardness(i) = elements.at(i).getHardness(); ++ double const iSigma = elements.at(i).getQsigma(); ++ for (size_t j = 0; j < numElements; ++j) ++ { ++ double const jSigma = elements.at(j).getQsigma(); ++ if (i == j) siggam(i, j) = sqrt(M_PI) * iSigma; ++ else siggam(i, j) = sqrt(2.0 * (iSigma * iSigma ++ + jSigma * jSigma)); ++ } ++ } ++ ++ double const error = s.calculateElectrostaticEnergy(hardness, siggam); ++ ++ cout << "A: " << endl; ++ cout << s.A << endl; ++ log << strpr("Solve relative error: %16.8E\n", error); ++ ++ for (auto const& a : structure.atoms) ++ { ++ log << strpr("Atom %5zu (%2s) q: %16.8E\n", ++ a.index, elementMap[a.element].c_str(), a.charge); ++ structure.charge += a.charge; ++ } ++ log << strpr("Total charge: %16.8E (ref: %16.8E)\n", ++ structure.charge, structure.chargeRef); ++ ++ log << strpr("Electrostatic energy: %16.8E\n", structure.energyElec); ++ ++ return; ++} ++ + void Mode::calculateEnergy(Structure& structure) const + { + // Loop over all atoms and add atomic contributions to total energy. +@@ -1321,8 +1557,21 @@ void Mode::calculateEnergy(Structure& structure) const + for (vector::iterator it = structure.atoms.begin(); + it != structure.atoms.end(); ++it) + { +- structure.energy += it->energy; ++ structure.energyShort += it->energy; + } ++ structure.energy = structure.energyShort + structure.energyElec; ++ ++ //cout << strpr("Electrostatic energy: %24.16E\n", structure.energyElec); ++ //cout << strpr("Short-range energy: %24.16E\n", structure.energyShort); ++ //cout << strpr("Sum energy: %24.16E\n", structure.energy); ++ //cout << strpr("Offset energy: %24.16E\n", getEnergyOffset(structure)); ++ //cout << "---------------------\n"; ++ //cout << strpr("Total energy: %24.16E\n", structure.energy + getEnergyOffset(structure)); ++ //cout << strpr("Reference energy: %24.16E\n", structure.energyRef + getEnergyOffset(structure)); ++ //cout << "---------------------\n"; ++ //cout << "without offset: \n"; ++ //cout << strpr("Total energy: %24.16E\n", structure.energy); ++ //cout << strpr("Reference energy: %24.16E\n", structure.energyRef); + + return; + } +@@ -1337,75 +1586,162 @@ void Mode::calculateCharge(Structure& structure) const + structure.charge += it->charge; + } + ++ cout << "---------------------\n"; ++ cout << strpr("Total charge: %24.16E\n", structure.charge); ++ cout << strpr("Reference charge: %24.16E\n", structure.chargeRef); ++ ++ //throw runtime_error("ERROR: Here ends code for 4G-HDNNPs\n"); ++ + return; + } + + void Mode::calculateForces(Structure& structure) const + { +- Atom* ai = NULL; +- // Loop over all atoms, center atom i (ai). ++ if (nnpType == NNPType::HDNNP_2G) ++ { ++ Atom* ai = NULL; ++ // Loop over all atoms, center atom i (ai). + #ifdef _OPENMP +- #pragma omp parallel for private(ai) ++ #pragma omp parallel for private(ai) + #endif +- for (size_t i = 0; i < structure.atoms.size(); ++i) ++ for (size_t i = 0; i < structure.atoms.size(); ++i) ++ { ++ // Set pointer to atom. ++ ai = &(structure.atoms.at(i)); ++ ++ // Reset forces. ++ ai->f[0] = 0.0; ++ ai->f[1] = 0.0; ++ ai->f[2] = 0.0; ++ ++ // First add force contributions from atom i itself (gradient of ++ // atomic energy E_i). ++ for (size_t j = 0; j < ai->numSymmetryFunctions; ++j) ++ { ++ ai->f -= ai->dEdG.at(j) * ai->dGdr.at(j); ++ } ++ ++ // Now loop over all neighbor atoms j of atom i. These may hold ++ // non-zero derivatives of their symmetry functions with respect to ++ // atom i's coordinates. Some atoms may appear multiple times in the ++ // neighbor list because of periodic boundary conditions. To avoid ++ // that the same contributions are added multiple times use the ++ // "unique neighbor" list (but skip the first entry, this is always ++ // atom i itself). ++ for (vector::const_iterator it = ++ ai->neighborsUnique.begin() + 1; ++ it != ai->neighborsUnique.end(); ++it) ++ { ++ // Define shortcut for atom j (aj). ++ Atom& aj = structure.atoms.at(*it); ++#ifndef NNP_FULL_SFD_MEMORY ++ vector > const& tableFull ++ = elements.at(aj.element).getSymmetryFunctionTable(); ++#endif ++ // Loop over atom j's neighbors (n), atom i should be one of them. ++ for (vector::const_iterator n = ++ aj.neighbors.begin(); n != aj.neighbors.end(); ++n) ++ { ++ // If atom j's neighbor is atom i add force contributions. ++ if (n->index == ai->index) ++ { ++#ifndef NNP_FULL_SFD_MEMORY ++ vector const& table = tableFull.at(n->element); ++ for (size_t j = 0; j < n->dGdr.size(); ++j) ++ { ++ ai->f -= aj.dEdG.at(table.at(j)) * n->dGdr.at(j); ++ } ++#else ++ for (size_t j = 0; j < aj.numSymmetryFunctions; ++j) ++ { ++ ai->f -= aj.dEdG.at(j) * n->dGdr.at(j); ++ } ++#endif ++ } ++ } ++ } ++ } ++ return; ++ } ++ else if (nnpType == NNPType::HDNNP_Q) + { +- // Set pointer to atom. +- ai = &(structure.atoms.at(i)); +- +- // Reset forces. +- ai->f[0] = 0.0; +- ai->f[1] = 0.0; +- ai->f[2] = 0.0; +- +- // First add force contributions from atom i itself (gradient of +- // atomic energy E_i). +- for (size_t j = 0; j < ai->numSymmetryFunctions; ++j) +- { +- ai->f -= ai->dEdG.at(j) * ai->dGdr.at(j); +- } +- +- // Now loop over all neighbor atoms j of atom i. These may hold +- // non-zero derivatives of their symmetry functions with respect to +- // atom i's coordinates. Some atoms may appear multiple times in the +- // neighbor list because of periodic boundary conditions. To avoid +- // that the same contributions are added multiple times use the +- // "unique neighbor" list (but skip the first entry, this is always +- // atom i itself). +- for (vector::const_iterator it = +- ai->neighborsUnique.begin() + 1; +- it != ai->neighborsUnique.end(); ++it) +- { +- // Define shortcut for atom j (aj). +- Atom& aj = structure.atoms.at(*it); ++ Atom* ai = NULL; ++ // Loop over all atoms, center atom i (ai). ++#ifdef _OPENMP ++ #pragma omp parallel for private(ai) ++#endif ++ for (size_t i = 0; i < structure.atoms.size(); ++i) ++ { ++ // Set pointer to atom. ++ ai = &(structure.atoms.at(i)); ++ ++ size_t idQ = ai->numSymmetryFunctions; ++ ++ // Reset forces. ++ ai->f[0] = 0.0; ++ ai->f[1] = 0.0; ++ ai->f[2] = 0.0; ++ ++ // First add force contributions from atom i itself (gradient of ++ // atomic energy E_i). ++ // Formally: \sum_G dE/dG*dG/dR + dE/dQ dQ/dR ++ // = \sum_G dE/dG*dG/dR + \sum_G dE/dQ dQ/dG dG/dR ++ // = \sum_G (dE/dG + dE/dQ * dQ/dG) * dG/dR ++ ++ for (size_t j = 0; j < idQ; ++j) ++ { ++ ai->f -= (ai->dEdG.at(j) + ai->dEdG.at(idQ) * ai->dQdG.at(j)) * ai->dGdr.at(j); ++ } ++ ++ // Now loop over all neighbor atoms j of atom i. These may hold ++ // non-zero derivatives of their symmetry functions with respect to ++ // atom i's coordinates. Some atoms may appear multiple times in the ++ // neighbor list because of periodic boundary conditions. To avoid ++ // that the same contributions are added multiple times use the ++ // "unique neighbor" list (but skip the first entry, this is always ++ // atom i itself). ++ for (vector::const_iterator it = ++ ai->neighborsUnique.begin() + 1; ++ it != ai->neighborsUnique.end(); ++it) ++ { ++ // Define shortcut for atom j (aj). ++ Atom& aj = structure.atoms.at(*it); + #ifndef NNP_FULL_SFD_MEMORY +- vector > const& tableFull +- = elements.at(aj.element).getSymmetryFunctionTable(); ++ vector > const& tableFull ++ = elements.at(aj.element).getSymmetryFunctionTable(); + #endif +- // Loop over atom j's neighbors (n), atom i should be one of them. +- for (vector::const_iterator n = +- aj.neighbors.begin(); n != aj.neighbors.end(); ++n) +- { +- // If atom j's neighbor is atom i add force contributions. +- if (n->index == ai->index) +- { ++ // Loop over atom j's neighbors (n), atom i should be one of them. ++ for (vector::const_iterator n = ++ aj.neighbors.begin(); n != aj.neighbors.end(); ++n) ++ { ++ // If atom j's neighbor is atom i add force contributions. ++ if (n->index == ai->index) ++ { + #ifndef NNP_FULL_SFD_MEMORY +- vector const& table = tableFull.at(n->element); +- for (size_t j = 0; j < n->dGdr.size(); ++j) +- { +- ai->f -= aj.dEdG.at(table.at(j)) * n->dGdr.at(j); +- } ++ idQ = aj.numSymmetryFunctions; ++ vector const& table = tableFull.at(n->element); ++ for (size_t j = 0; j < n->dGdr.size(); ++j) ++ { ++ ai->f -= ( aj.dEdG.at(table.at(j)) + aj.dEdG.at(idQ) * aj.dQdG.at(table.at(j)) ) * n->dGdr.at(j); ++ } + #else +- for (size_t j = 0; j < aj.numSymmetryFunctions; ++j) +- { +- ai->f -= aj.dEdG.at(j) * n->dGdr.at(j); +- } ++ idQ = aj.numSymmetryFunctions - 1; ++ for (size_t j = 0; j < idQ; ++j) ++ { ++ ai->f -= ( aj.dEdG.at(j) + aj.dEdG.at(idQ) * aj.dQdG.at(j) ) * n->dGdr.at(j); ++ } + #endif +- } +- } +- } ++ } ++ } ++ } ++ } ++ return; ++ } ++ else ++ { ++ cout << "WARNING: Forces are not yet implemented.\n"; ++ return; + } +- +- return; + } + + void Mode::addEnergyOffset(Structure& structure, bool ref) +@@ -1646,30 +1982,21 @@ vector Mode::pruneSymmetryFunctionsSensitivity( + return prune; + } + +-void Mode::readNeuralNetworkWeights(string const& type, ++void Mode::readNeuralNetworkWeights(string const& id, + string const& fileNameFormat) + { +- string s = ""; +- if (type == "short" ) s = "short NN"; +- else if (type == "charge") s = "charge NN"; +- else +- { +- throw runtime_error("ERROR: Unknown neural network type.\n"); +- } +- + for (vector::iterator it = elements.begin(); + it != elements.end(); ++it) + { + string fileName = strpr(fileNameFormat.c_str(), + it->getAtomicNumber()); +- log << strpr("Setting %s weights for element %2s from file: %s\n", +- s.c_str(), ++ log << strpr("Setting weights for element %2s from file: %s\n", + it->getSymbol().c_str(), + fileName.c_str()); + vector weights = readColumnsFromFile(fileName, + vector(1, 0) + ).at(0); +- NeuralNetwork& nn = it->neuralNetworks.at(type); ++ NeuralNetwork& nn = it->neuralNetworks.at(id); + nn.setConnections(&(weights.front())); + } + +diff --git a/src/libnnp/Mode.h b/src/libnnp/Mode.h +index 4a299f8..306f081 100644 +--- a/src/libnnp/Mode.h ++++ b/src/libnnp/Mode.h +@@ -25,6 +25,7 @@ + #include "Structure.h" + #include "SymFnc.h" + #include // std::size_t ++#include // std::map + #include // std::string + #include // std::vector + +@@ -84,10 +85,18 @@ class Mode + public: + enum class NNPType + { +- /// Short range NNP only. +- SHORT_ONLY, +- /// Short range NNP with additional charge NN (M. Bircher). +- SHORT_CHARGE_NN ++ /// Short range NNP (2G-HDNNP). ++ HDNNP_2G = 2, ++ /// NNP with electrostatics and non-local charge transfer (4G-HDNNP). ++ HDNNP_4G = 4, ++ /** Short range NNP with charge NN, no electrostatics/Qeq (M. Bircher). ++ * ++ * This is a simplified version of a 4G-HDNNP. Two neural networks are ++ * used: the first one predicts atomic charges, which will be used for ++ * the second NN as additional input neuron. There is no electrostatic ++ * energy and no global charge equilibration as in 4G-HDNNP. ++ */ ++ HDNNP_Q = 10 + }; + + Mode(); +@@ -209,23 +218,48 @@ public: + * known. + */ + virtual void setupNeuralNetwork(); +- /** Set up neural network weights from files. ++ /** Set up neural network weights from files with given name format. + * +- * @param[in] fileNameFormatShort Format for weights file name. The string +- * must contain one placeholder for the +- * atomic number. +- * @param[in] fileNameFormatCharge Format for charge NN weights file name. +- * The string must contain one placeholder +- * for the atomic number. ++ * @param[in] fileNameFormats Map of NN ids to format for weight file ++ * names. Must contain a placeholder "%zu" for ++ * the element atomic number. Map keys are ++ * "short", "elec". Map argument may be ++ * ommitted, then default name formats are used. + * + * Does not use any keywords. The weight files should contain one weight + * per line, see NeuralNetwork::setConnections() for the correct order. + */ + virtual void setupNeuralNetworkWeights( +- std::string const& fileNameFormatShort +- = "weights.%03zu.data", +- std::string const& fileNameFormatCharge +- = "weightse.%03zu.data"); ++ std::map fileNameFormats = ++ std::map()); ++ /** Set up neural network weights from files with given name format. ++ * ++ * @param[in] directoryPrefix Directory prefix which is applied to all ++ * fileNameFormats. ++ * @param[in] fileNameFormats Map of NN ids to format for weight file ++ * names. Must contain a placeholder "%zu" for ++ * the element atomic number. Map keys are ++ * "short", "elec". Map argument may be ++ * ommitted, then default name formats are used. ++ * ++ * Does not use any keywords. The weight files should contain one weight ++ * per line, see NeuralNetwork::setConnections() for the correct order. ++ */ ++ virtual void setupNeuralNetworkWeights( ++ std::string directoryPrefix, ++ std::map fileNameFormats = ++ std::map()); ++ /** Read in atomic hardness from file. ++ * ++ * @param[in] fileNameFormat Name format of file containing atomic ++ * hardness data. ++ */ ++ virtual void setupAtomicHardness(std::string fileNameFormat = ++ "hardness.%03zu.data"); + /** Calculate all symmetry functions for all atoms in given structure. + * + * @param[in] structure Input structure. +@@ -277,13 +311,18 @@ public: + * @param[in] derivatives If `true` calculate also derivatives of neural + * networks with respect to input layer neurons + * (required for force calculation). +- * +- * This internally calls calculateAtomicNeuralNetwork with appropriate +- * neural network identifiers depending on the NNP type. ++ * @param[in] id Neural network ID to use. If empty, the first entry ++ * nnk.front() is used. + */ + void calculateAtomicNeuralNetworks( +- Structure& structure, +- bool const derivatives); ++ Structure& structure, ++ bool const derivatives, ++ std::string id = ""); ++ /** Perform global charge equilibration method. ++ * ++ * @param[in] structure Input structure. ++ */ ++ void chargeEquilibration(Structure& structure); + /** Calculate potential energy for a given structure. + * + * @param[in] structure Input structure. +@@ -501,10 +540,40 @@ public: + Log log; + + protected: ++ /// Setup data for one neural network. ++ struct NNSetup ++ { ++ struct Topology ++ { ++ /// Number of NN layers (including input and output layer). ++ int numLayers; ++ /// Number of neurons per layer. ++ std::vector numNeuronsPerLayer; ++ /// Activation function type per layer. ++ std::vector< ++ NeuralNetwork::ActivationFunction> activationFunctionsPerLayer; ++ ++ /// Constructor. ++ Topology() : numLayers(0) {}; ++ }; ++ ++ /// NN identifier, e.g. "short", "charge",... ++ std::string id; ++ /// Description string for log output, e.g. "electronegativity". ++ std::string name; ++ /// Format for weight files. ++ std::string weightFileFormat; ++ /// Suffix for keywords (NN topology related). ++ std::string keywordSuffix; ++ /// Suffix for some other keywords (weight file loading related). ++ std::string keywordSuffix2; ++ /// Per-element NN topology. ++ std::vector topology; ++ }; ++ + NNPType nnpType; + bool normalize; + bool checkExtrapolationWarnings; +- bool useChargeNN; + std::size_t numElements; + std::vector minNeighbors; + std::vector minCutoffRadius; +@@ -517,13 +586,16 @@ protected: + SymFnc::ScalingType scalingType; + CutoffFunction::CutoffType cutoffType; + std::vector elements; ++ std::vector nnk; ++ std::map< ++ std::string, NNSetup> nns; + + /** Read in weights for a specific type of neural network. + * +- * @param[in] type Actual network type to initialize ("short" or "charge"). ++ * @param[in] id Actual network type to initialize ("short" or "elec"). + * @param[in] fileNameFormat Weights file name format. + */ +- void readNeuralNetworkWeights(std::string const& type, ++ void readNeuralNetworkWeights(std::string const& id, + std::string const& fileName); + }; + +diff --git a/src/libnnp/NeuralNetwork.cpp b/src/libnnp/NeuralNetwork.cpp +index 96f236b..fda73e6 100644 +--- a/src/libnnp/NeuralNetwork.cpp ++++ b/src/libnnp/NeuralNetwork.cpp +@@ -1072,3 +1072,25 @@ vector NeuralNetwork::info() const + + return v; + } ++ ++NeuralNetwork::ActivationFunction nnp::activationFromString(string c) ++{ ++ NeuralNetwork::ActivationFunction a; ++ ++ if (c == "l") a = NeuralNetwork::AF_IDENTITY; ++ else if (c == "t") a = NeuralNetwork::AF_TANH; ++ else if (c == "s") a = NeuralNetwork::AF_LOGISTIC; ++ else if (c == "p") a = NeuralNetwork::AF_SOFTPLUS; ++ else if (c == "r") a = NeuralNetwork::AF_RELU; ++ else if (c == "g") a = NeuralNetwork::AF_GAUSSIAN; ++ else if (c == "c") a = NeuralNetwork::AF_COS; ++ else if (c == "S") a = NeuralNetwork::AF_REVLOGISTIC; ++ else if (c == "e") a = NeuralNetwork::AF_EXP; ++ else if (c == "h") a = NeuralNetwork::AF_HARMONIC; ++ else ++ { ++ throw runtime_error("ERROR: Unknown activation function.\n"); ++ } ++ ++ return a; ++} +diff --git a/src/libnnp/NeuralNetwork.h b/src/libnnp/NeuralNetwork.h +index ac448ad..08fd662 100644 +--- a/src/libnnp/NeuralNetwork.h ++++ b/src/libnnp/NeuralNetwork.h +@@ -31,6 +31,8 @@ public: + /// List of available activation function types. + enum ActivationFunction + { ++ /// Unset activation function. ++ AF_UNSET, + /// @f$f_a(x) = x@f$ + AF_IDENTITY, + /// @f$f_a(x) = \tanh(x)@f$ +@@ -490,6 +492,14 @@ private: + void propagateLayer(Layer& layer, Layer& layerPrev); + }; + ++/** Convert string to activation function. ++ * ++ * @param[in] letter String representing activation function. ++ * ++ * @return Activation corresponding to string. ++ */ ++NeuralNetwork::ActivationFunction activationFromString(std::string c); ++ + } + + #endif +diff --git a/src/libnnp/Prediction.cpp b/src/libnnp/Prediction.cpp +index c05e0fc..b5b8c2d 100644 +--- a/src/libnnp/Prediction.cpp ++++ b/src/libnnp/Prediction.cpp +@@ -16,6 +16,7 @@ + + #include "Prediction.h" + #include // std::ifstream ++#include // std::map + #include // std::runtime_error + #include "utility.h" + +@@ -36,8 +37,12 @@ void Prediction::setup() + loadSettingsFile(fileNameSettings); + setupGeneric(); + setupSymmetryFunctionScaling(fileNameScaling); +- setupNeuralNetworkWeights(formatWeightsFilesShort, +- formatWeightsFilesCharge); ++ map formatWeights { ++ {"short", formatWeightsFilesShort}, ++ {"elec", formatWeightsFilesCharge} ++ }; ++ setupNeuralNetworkWeights(formatWeights); ++ if (nnpType == NNPType::HDNNP_4G) setupAtomicHardness(); + setupSymmetryFunctionStatistics(false, false, true, false); + } + +@@ -67,8 +72,14 @@ void Prediction::predict() + calculateSymmetryFunctionGroups(structure, true); + #endif + calculateAtomicNeuralNetworks(structure, true); ++ if (nnpType == NNPType::HDNNP_4G) ++ { ++ chargeEquilibration(structure); ++ calculateAtomicNeuralNetworks(structure, true, "short"); ++ } + calculateEnergy(structure); +- if (nnpType == NNPType::SHORT_CHARGE_NN) calculateCharge(structure); ++ if (nnpType == NNPType::HDNNP_4G || ++ nnpType == NNPType::HDNNP_Q) calculateCharge(structure); + calculateForces(structure); + if (normalize) + { +diff --git a/src/libnnp/Settings.cpp b/src/libnnp/Settings.cpp +index 063e6ef..b8fc3d9 100644 +--- a/src/libnnp/Settings.cpp ++++ b/src/libnnp/Settings.cpp +@@ -33,89 +33,98 @@ map> const createKnownKeywordsMap() + map> r; + + // Required for prediction. +- m["number_of_elements" ] = ""; +- m["elements" ] = ""; +- m["atom_energy" ] = ""; +- m["cutoff_type" ] = ""; +- m["symfunction_short" ] = ""; +- m["scale_symmetry_functions" ] = ""; +- m["scale_min_short" ] = ""; +- m["scale_max_short" ] = ""; +- m["center_symmetry_functions" ] = ""; +- m["scale_symmetry_functions_sigma"] = ""; +- m["global_hidden_layers_short" ] = ""; +- m["global_nodes_short" ] = ""; +- m["global_activation_short" ] = ""; +- m["element_nodes_short" ] = ""; +- m["normalize_nodes" ] = ""; +- m["mean_energy" ] = ""; +- m["conv_length" ] = ""; +- m["conv_energy" ] = ""; +- m["nnp_type" ] = ""; ++ m["number_of_elements" ] = ""; ++ m["elements" ] = ""; ++ m["atom_energy" ] = ""; ++ m["cutoff_type" ] = ""; ++ m["symfunction_short" ] = ""; ++ m["scale_symmetry_functions" ] = ""; ++ m["scale_min_short" ] = ""; ++ m["scale_max_short" ] = ""; ++ m["center_symmetry_functions" ] = ""; ++ m["scale_symmetry_functions_sigma" ] = ""; ++ m["global_hidden_layers_short" ] = ""; ++ m["global_hidden_layers_electrostatic" ] = ""; ++ m["global_nodes_short" ] = ""; ++ m["global_nodes_electrostatic" ] = ""; ++ m["global_activation_short" ] = ""; ++ m["global_activation_electrostatic" ] = ""; ++ m["element_hidden_layers_short" ] = ""; ++ m["element_hidden_layers_electrostatic"] = ""; ++ m["element_nodes_short" ] = ""; ++ m["element_nodes_electrostatic" ] = ""; ++ m["element_activation_short" ] = ""; ++ m["element_activation_electrostatic" ] = ""; ++ m["normalize_nodes" ] = ""; ++ m["mean_energy" ] = ""; ++ m["conv_length" ] = ""; ++ m["conv_energy" ] = ""; ++ m["nnp_type" ] = ""; ++ m["fixed_gausswidth" ] = ""; + + // Training keywords. +- m["random_seed" ] = ""; +- m["test_fraction" ] = ""; +- m["epochs" ] = ""; +- m["use_short_forces" ] = ""; +- m["rmse_threshold" ] = ""; +- m["rmse_threshold_energy" ] = ""; +- m["rmse_threshold_force" ] = ""; +- m["rmse_threshold_charge" ] = ""; +- m["rmse_threshold_trials" ] = ""; +- m["rmse_threshold_trials_energy" ] = ""; +- m["rmse_threshold_trials_force" ] = ""; +- m["rmse_threshold_trials_charge" ] = ""; +- m["energy_fraction" ] = ""; +- m["force_fraction" ] = ""; +- m["charge_fraction" ] = ""; +- m["use_old_weights_short" ] = ""; +- m["use_old_weights_charge" ] = ""; +- m["weights_min" ] = ""; +- m["weights_max" ] = ""; +- m["nguyen_widrow_weights_short" ] = ""; +- m["nguyen_widrow_weights_charge" ] = ""; +- m["precondition_weights" ] = ""; +- m["main_error_metric" ] = ""; +- m["write_trainpoints" ] = ""; +- m["write_trainforces" ] = ""; +- m["write_traincharges" ] = ""; +- m["write_weights_epoch" ] = ""; +- m["write_neuronstats" ] = ""; +- m["write_trainlog" ] = ""; +- m["repeated_energy_update" ] = ""; +- m["updater_type" ] = ""; +- m["parallel_mode" ] = ""; +- m["jacobian_mode" ] = ""; +- m["update_strategy" ] = ""; +- m["selection_mode" ] = ""; +- m["selection_mode_energy" ] = ""; +- m["selection_mode_force" ] = ""; +- m["selection_mode_charge" ] = ""; +- m["task_batch_size_energy" ] = ""; +- m["task_batch_size_force" ] = ""; +- m["task_batch_size_charge" ] = ""; +- m["gradient_type" ] = ""; +- m["gradient_eta" ] = ""; +- m["gradient_adam_eta" ] = ""; +- m["gradient_adam_beta1" ] = ""; +- m["gradient_adam_beta2" ] = ""; +- m["gradient_adam_epsilon" ] = ""; +- m["kalman_type" ] = ""; +- m["kalman_epsilon" ] = ""; +- m["kalman_eta" ] = ""; +- m["kalman_etatau" ] = ""; +- m["kalman_etamax" ] = ""; +- m["kalman_q0" ] = ""; +- m["kalman_qtau" ] = ""; +- m["kalman_qmin" ] = ""; +- m["kalman_lambda_short" ] = ""; +- m["kalman_nue_short" ] = ""; +- m["memorize_symfunc_results" ] = ""; +- m["force_weight" ] = ""; ++ m["random_seed" ] = ""; ++ m["test_fraction" ] = ""; ++ m["epochs" ] = ""; ++ m["use_short_forces" ] = ""; ++ m["rmse_threshold" ] = ""; ++ m["rmse_threshold_energy" ] = ""; ++ m["rmse_threshold_force" ] = ""; ++ m["rmse_threshold_charge" ] = ""; ++ m["rmse_threshold_trials" ] = ""; ++ m["rmse_threshold_trials_energy" ] = ""; ++ m["rmse_threshold_trials_force" ] = ""; ++ m["rmse_threshold_trials_charge" ] = ""; ++ m["energy_fraction" ] = ""; ++ m["force_fraction" ] = ""; ++ m["charge_fraction" ] = ""; ++ m["use_old_weights_short" ] = ""; ++ m["use_old_weights_charge" ] = ""; ++ m["weights_min" ] = ""; ++ m["weights_max" ] = ""; ++ m["nguyen_widrow_weights_short" ] = ""; ++ m["nguyen_widrow_weights_charge" ] = ""; ++ m["precondition_weights" ] = ""; ++ m["main_error_metric" ] = ""; ++ m["write_trainpoints" ] = ""; ++ m["write_trainforces" ] = ""; ++ m["write_traincharges" ] = ""; ++ m["write_weights_epoch" ] = ""; ++ m["write_neuronstats" ] = ""; ++ m["write_trainlog" ] = ""; ++ m["repeated_energy_update" ] = ""; ++ m["updater_type" ] = ""; ++ m["parallel_mode" ] = ""; ++ m["jacobian_mode" ] = ""; ++ m["update_strategy" ] = ""; ++ m["selection_mode" ] = ""; ++ m["selection_mode_energy" ] = ""; ++ m["selection_mode_force" ] = ""; ++ m["selection_mode_charge" ] = ""; ++ m["task_batch_size_energy" ] = ""; ++ m["task_batch_size_force" ] = ""; ++ m["task_batch_size_charge" ] = ""; ++ m["gradient_type" ] = ""; ++ m["gradient_eta" ] = ""; ++ m["gradient_adam_eta" ] = ""; ++ m["gradient_adam_beta1" ] = ""; ++ m["gradient_adam_beta2" ] = ""; ++ m["gradient_adam_epsilon" ] = ""; ++ m["kalman_type" ] = ""; ++ m["kalman_epsilon" ] = ""; ++ m["kalman_eta" ] = ""; ++ m["kalman_etatau" ] = ""; ++ m["kalman_etamax" ] = ""; ++ m["kalman_q0" ] = ""; ++ m["kalman_qtau" ] = ""; ++ m["kalman_qmin" ] = ""; ++ m["kalman_lambda_short" ] = ""; ++ m["kalman_nue_short" ] = ""; ++ m["memorize_symfunc_results" ] = ""; ++ m["force_weight" ] = ""; + + // Alternative keyword names. +- a["nnp_type"] = {"nn_type"}; ++ a["nnp_type" ] = {"nnp_generation", "nnp_type_gen"}; + a["rmse_threshold_energy"] = {"short_energy_error_threshold"}; + a["rmse_threshold_force" ] = {"short_force_error_threshold"}; + a["energy_fraction" ] = {"short_energy_fraction"}; +@@ -379,7 +388,8 @@ pair Settings::sanityCheck() + if (contents.count((*it).first) > 1 + && (*it).first != "symfunction_short" + && (*it).first != "atom_energy" +- && (*it).first != "element_nodes_short") ++ && (*it).first != "element_nodes_short" ++ && (*it).first != "fixed_gausswidth") + { + countProblems++; + countCritical++; +diff --git a/src/libnnp/Structure.cpp b/src/libnnp/Structure.cpp +index 9f11a23..76601b6 100644 +--- a/src/libnnp/Structure.cpp ++++ b/src/libnnp/Structure.cpp +@@ -16,8 +16,9 @@ + + #include "Structure.h" + #include "utility.h" ++#include + #include // std::max +-#include // fabs ++#include // fabs, erf + #include // atof + #include // std::numeric_limits + #include // std::runtime_error +@@ -26,6 +27,7 @@ + + using namespace std; + using namespace nnp; ++using namespace Eigen; + + Structure::Structure() : + isPeriodic (false ), +@@ -39,6 +41,8 @@ Structure::Structure() : + numElementsPresent (0 ), + energy (0.0 ), + energyRef (0.0 ), ++ energyShort (0.0 ), ++ energyElec (0.0 ), + charge (0.0 ), + chargeRef (0.0 ), + volume (0.0 ), +@@ -432,6 +436,78 @@ void Structure::calculateVolume() + return; + } + ++double Structure::calculateElectrostaticEnergy(VectorXd hardness, ++ MatrixXd siggam) ++{ ++ A.resize(numAtoms + 1, numAtoms + 1); ++ A.setZero(); ++ VectorXd b(numAtoms + 1); ++ ++ // TODO: Precompute eta!! ++ double const sqrt2eta = 1.0; ++ ++ if (isPeriodic) ++ { ++ for (size_t i = 0; i < numAtoms; ++i) ++ { ++ Atom const& ai = atoms.at(i); ++ size_t const ei = ai.element; ++ A(i, i) = hardness(ei) + 1.0 / siggam(ei, ei); ++ b(i) = -ai.chi; ++ for (size_t j = i + 1; j < numAtoms; ++j) ++ { ++ // TODO: Ewald in k-space. ++ Atom const& aj = atoms.at(j); ++ size_t const ej = aj.element; ++ double const rij = (ai.r - aj.r).norm(); ++ if (ai.isNeighbor(j)) ++ { ++ A(i, j) += (erfc(rij / sqrt2eta) ++ - erfc(rij / siggam(ei, ej))) / rij; ++ } ++ A(j, i) = A(i, j); ++ } ++ } ++ } ++ else ++ { ++ for (size_t i = 0; i < numAtoms; ++i) ++ { ++ Atom const& ai = atoms.at(i); ++ size_t const ei = ai.element; ++ A(i, i) = hardness(ei) + 1.0 / siggam(ei, ei); ++ b(i) = -ai.chi; ++ for (size_t j = i + 1; j < numAtoms; ++j) ++ { ++ Atom const& aj = atoms.at(j); ++ size_t const ej = aj.element; ++ double const rij = (ai.r - aj.r).norm(); ++ A(i, j) = erf(rij / siggam(ei, ej)) / rij; ++ A(j, i) = A(i, j); ++ } ++ } ++ } ++ ++ A.col(numAtoms).setOnes(); ++ A.row(numAtoms).setOnes(); ++ A(numAtoms, numAtoms) = 0.0; ++ b(numAtoms) = chargeRef; ++ ++ VectorXd const Q = A.colPivHouseholderQr().solve(b); ++ ++ for (size_t i = 0; i < numAtoms; ++i) ++ { ++ atoms.at(i).charge = Q(i); ++ } ++ lambda = Q(numAtoms); ++ double error = (A * Q - b).norm() / b.norm(); ++ ++ energyElec = 0.5 * Q.head(numAtoms).transpose() ++ * A.topLeftCorner(numAtoms, numAtoms) * Q.head(numAtoms); ++ ++ return error; ++} ++ + void Structure::remap(Atom& atom) + { + Vec3D f = atom.r[0] * invbox[0] +diff --git a/src/libnnp/Structure.h b/src/libnnp/Structure.h +index 67f27b7..c10e8f5 100644 +--- a/src/libnnp/Structure.h ++++ b/src/libnnp/Structure.h +@@ -20,6 +20,7 @@ + #include "Atom.h" + #include "ElementMap.h" + #include "Vec3D.h" ++#include + #include // std::size_t + #include // std::ofstream + #include // std::map +@@ -76,12 +77,21 @@ struct Structure + double energy; + /// Reference potential energy. + double energyRef; ++ // TODO: MPI_Pack ++ /// Short-range part of the potential energy predicted by NNP. ++ double energyShort; ++ // TODO: MPI_Pack ++ /// Electrostatics part of the potential energy predicted by NNP. ++ double energyElec; + /// Charge determined by neural network potential. + double charge; + /// Reference charge. + double chargeRef; + /// Simulation box volume. + double volume; ++ // TODO: MPI_Pack ++ /// Lagrange multiplier used for charge equilibration. ++ double lambda; + /// Sample type (training or test set). + SampleType sampleType; + /// Structure comment. +@@ -90,6 +100,8 @@ struct Structure + Vec3D box[3]; + /// Inverse simulation box vectors. + Vec3D invbox[3]; ++ /// Global charge equilibration matrix A'. ++ Eigen::MatrixXd A; + /// Number of atoms of each element in this structure. + std::vector numAtomsPerElement; + /// Vector of all atoms in this structure. +@@ -197,6 +209,21 @@ struct Structure + /** Calculate volume from box vectors. + */ + void calculateVolume(); ++ /** Compute electrostatic energy with global charge equilibration. ++ * ++ * @param[in] hardness Vector containing the hardness of all elements. ++ * @param[in] siggam Matrix combining sigma and gamma for all elements, ++ * including some prefactors. ++ * @f$ \text{siggam}_{ij} = ++ * \begin{cases} ++ * \sqrt{\pi} \sigma_i, & \text{for } i = j \\ ++ * \sqrt{2} \gamma_{ij} = \sqrt{2 (\sigma_i^2 ++ * + \sigma_j^2)}, & \text{for } i \neq j ++ * \end{cases} @f$ ++ */ ++ double calculateElectrostaticEnergy( ++ Eigen::VectorXd hardness, ++ Eigen::MatrixXd siggam); + /** Translate atom back into box if outside. + * + * @param[in,out] atom Atom to be remapped. +diff --git a/src/libnnp/makefile b/src/libnnp/makefile +index 12bef5e..a45daf0 100644 +--- a/src/libnnp/makefile ++++ b/src/libnnp/makefile +@@ -45,7 +45,7 @@ AR=$(PROJECT_AR) + ARFLAGS=$(PROJECT_ARFLAGS) + + # Extra include paths for compiling. +-INCLUDES=-I./ ++INCLUDES=-I./ -I$(PROJECT_EIGEN) + + + ############################################################################### +diff --git a/src/libnnp/utility.cpp b/src/libnnp/utility.cpp +index 6a5e84a..81fa084 100644 +--- a/src/libnnp/utility.cpp ++++ b/src/libnnp/utility.cpp +@@ -101,6 +101,13 @@ string strpr(const char* format, ...) + return s; + } + ++string cap(string word) ++{ ++ word[0] = toupper(word[0]); ++ ++ return word; ++} ++ + vector createFileHeader(vector const& title, + vector const& colSize, + vector const& colName, +diff --git a/src/libnnp/utility.h b/src/libnnp/utility.h +index 48beeda..6744383 100644 +--- a/src/libnnp/utility.h ++++ b/src/libnnp/utility.h +@@ -75,6 +75,13 @@ std::string pad(std::string const& input, + /** String version of printf function. + */ + std::string strpr(const char* format, ...); ++/** Capitalize first letter of word. ++ * ++ * @param[in] word String to capitalize. ++ * ++ * @return Input string with first letter in capital letters. ++ */ ++std::string cap(std::string word); + /** Generate output file header with info section and column labels. + * + * @param[in] title Multiple lines of title text. +diff --git a/src/libnnp/version.h b/src/libnnp/version.h +index 460beff..9517ca8 100644 +--- a/src/libnnp/version.h ++++ b/src/libnnp/version.h +@@ -17,7 +17,6 @@ + #ifndef VERSION_H + #define VERSION_H + +-#define NNP_VERSION "v2.1.0" + #define NNP_GIT_VERSION "" + #define NNP_GIT_REV "" + #define NNP_GIT_BRANCH "" +diff --git a/src/libnnpif/LAMMPS/InterfaceLammps.cpp b/src/libnnpif/LAMMPS/InterfaceLammps.cpp +index c002a37..b0f8bcb 100644 +--- a/src/libnnpif/LAMMPS/InterfaceLammps.cpp ++++ b/src/libnnpif/LAMMPS/InterfaceLammps.cpp +@@ -82,7 +82,7 @@ void InterfaceLammps::initialize(char* const& directory, + collectExtrapolationWarnings, + writeExtrapolationWarnings, + stopOnExtrapolationWarnings); +- setupNeuralNetworkWeights(dir + "weights.%03d.data"); ++ setupNeuralNetworkWeights(dir); + + log << "\n"; + log << "*** SETUP: LAMMPS INTERFACE *************" +diff --git a/src/libnnpif/makefile b/src/libnnpif/makefile +index 55ec87e..03337f9 100644 +--- a/src/libnnpif/makefile ++++ b/src/libnnpif/makefile +@@ -62,7 +62,7 @@ AR=$(PROJECT_AR) + ARFLAGS=$(PROJECT_ARFLAGS) + + # Extra include paths for compiling. +-INCLUDES=-I./ -I$(PROJECT_INCLUDE)/ ++INCLUDES=-I./ -I$(PROJECT_INCLUDE)/ -I$(PROJECT_EIGEN) + + + ############################################################################### +diff --git a/src/libnnptrain/Dataset.cpp b/src/libnnptrain/Dataset.cpp +index 8c8d189..4b8b435 100644 +--- a/src/libnnptrain/Dataset.cpp ++++ b/src/libnnptrain/Dataset.cpp +@@ -189,7 +189,7 @@ int Dataset::calculateBufferSize(Structure const& structure) const + bs += s.numAtomsPerElement.size() * ss; + // Structure.atoms + bs += ss; +- bs += s.atoms.size() * (4 * cs + 7 * ss + 3 * ds + 3 * 3 * ds); ++ bs += s.atoms.size() * (4 * cs + 7 * ss + 4 * ds + 3 * 3 * ds); + for (vector::const_iterator it = s.atoms.begin(); + it != s.atoms.end(); ++it) + { +@@ -320,6 +320,7 @@ int Dataset::sendStructure(Structure const& structure, int dest) const + MPI_Pack(&(it->numNeighborsUnique ), 1, MPI_SIZE_T, buf, bs, &p, comm); + MPI_Pack(&(it->numSymmetryFunctions ), 1, MPI_SIZE_T, buf, bs, &p, comm); + MPI_Pack(&(it->energy ), 1, MPI_DOUBLE, buf, bs, &p, comm); ++ MPI_Pack(&(it->chi ), 1, MPI_DOUBLE, buf, bs, &p, comm); + MPI_Pack(&(it->charge ), 1, MPI_DOUBLE, buf, bs, &p, comm); + MPI_Pack(&(it->chargeRef ), 1, MPI_DOUBLE, buf, bs, &p, comm); + MPI_Pack(&(it->r.r ), 3, MPI_DOUBLE, buf, bs, &p, comm); +@@ -544,6 +545,7 @@ int Dataset::recvStructure(Structure* const structure, int src) + MPI_Unpack(buf, bs, &p, &(it->numNeighborsUnique ), 1, MPI_SIZE_T, comm); + MPI_Unpack(buf, bs, &p, &(it->numSymmetryFunctions ), 1, MPI_SIZE_T, comm); + MPI_Unpack(buf, bs, &p, &(it->energy ), 1, MPI_DOUBLE, comm); ++ MPI_Unpack(buf, bs, &p, &(it->chi ), 1, MPI_DOUBLE, comm); + MPI_Unpack(buf, bs, &p, &(it->charge ), 1, MPI_DOUBLE, comm); + MPI_Unpack(buf, bs, &p, &(it->chargeRef ), 1, MPI_DOUBLE, comm); + MPI_Unpack(buf, bs, &p, &(it->r.r ), 3, MPI_DOUBLE, comm); +diff --git a/src/libnnptrain/Training.cpp b/src/libnnptrain/Training.cpp +index 7acef74..ebfe598 100644 +--- a/src/libnnptrain/Training.cpp ++++ b/src/libnnptrain/Training.cpp +@@ -260,40 +260,23 @@ void Training::initializeWeights() + " initialization are incompatible\n"); + } + +- // Charge NN. +- if (nnpType == NNPType::SHORT_CHARGE_NN) ++ // Training stage 2 requires electrostatics NN weights from file. ++ if ((nnpType == NNPType::HDNNP_4G && stage == 2) || ++ (nnpType == NNPType::HDNNP_Q && stage == 2)) + { +- log << "Setting up charge neural networks:\n"; +- if ((stage == 1 && settings.keywordExists("use_old_weights_charge")) || +- (stage == 2)) +- { +- log << "Reading old weights from files.\n"; +- readNeuralNetworkWeights("charge", "weightse.%03zu.data"); +- } +- else randomizeNeuralNetworkWeights("charge"); ++ log << "Setting up " + nns.at("elec").name + " neural networks:\n"; ++ readNeuralNetworkWeights("elec", nns.at("elec").weightFileFormat); + } + +- // Short-range NN. +- if(nnpType == NNPType::SHORT_ONLY) ++ // Currently trained NN weights may be read from file or randomized. ++ NNSetup const& nn = nns.at(nnId); ++ log << "Setting up " + nn.name + " neural networks:\n"; ++ if (settings.keywordExists("use_old_weights" + nn.keywordSuffix2)) + { +- log << "Setting up short-range neural networks:\n"; +- if (settings.keywordExists("use_old_weights_short")) +- { +- log << "Reading old weights from files.\n"; +- readNeuralNetworkWeights("short", "weights.%03zu.data"); +- } +- else randomizeNeuralNetworkWeights("short"); +- } +- else if(nnpType == NNPType::SHORT_CHARGE_NN && stage == 2) +- { +- log << "Setting up short-range neural networks:\n"; +- if (settings.keywordExists("use_old_weights_short")) +- { +- log << "Reading old weights from files.\n"; +- readNeuralNetworkWeights("short", "weights.%03zu.data"); +- } +- else randomizeNeuralNetworkWeights("short"); ++ log << "Reading old weights from files.\n"; ++ readNeuralNetworkWeights(nnId, nn.weightFileFormat); + } ++ else randomizeNeuralNetworkWeights(nnId); + + log << "*****************************************" + "**************************************\n"; +@@ -352,19 +335,25 @@ void Training::setStage(size_t stage) + { + this->stage = stage; + +- // NNP of type SHORT_ONLY requires: +- // * "energy" (optionally: "force") +- if (nnpType == NNPType::SHORT_ONLY) ++ // NNP of type HDNNP_2G trains "properties" -> "network": ++ // * "energy" (optionally: "force") -> "short" ++ if (nnpType == NNPType::HDNNP_2G) + { + pk.push_back("energy"); + if (settings.keywordExists("use_short_forces")) pk.push_back("force"); ++ nnId = "short"; + } +- // NNP of type SHORT_CHARGE_NN requires: +- // * stage 1: "charge" +- // * stage 2: "energy" (optionally: "force") +- else if (nnpType == NNPType::SHORT_CHARGE_NN) ++ // NNP of type HDNNP_4G or HDNNP_Q trains "properties" -> "network": ++ // * stage 1: "charge" -> "elec" ++ // * stage 2: "energy" (optionally: "force") -> "short" ++ else if (nnpType == NNPType::HDNNP_4G || ++ nnpType == NNPType::HDNNP_Q) + { +- if (stage == 1) pk.push_back("charge"); ++ if (stage == 1) ++ { ++ pk.push_back("charge"); ++ nnId = "elec"; ++ } + else if (stage == 2) + { + pk.push_back("energy"); +@@ -372,6 +361,7 @@ void Training::setStage(size_t stage) + { + pk.push_back("force"); + } ++ nnId = "short"; + } + } + +@@ -392,18 +382,19 @@ void Training::setupTraining() + "**************************************\n"; + log << "\n"; + +- if (nnpType == NNPType::SHORT_CHARGE_NN) ++ if (nnpType == NNPType::HDNNP_4G || ++ nnpType == NNPType::HDNNP_Q) + { + log << strpr("Running stage %zu of training:", stage); +- if (stage == 1) log << "charge NN fitting.\n"; ++ if (stage == 1) log << "electrostatic NN fitting.\n"; + else if (stage == 2) log << "short-range NN fitting.\n"; + else throw runtime_error("\nERROR: Unknown training stage.\n"); + } + +- if (nnpType == NNPType::SHORT_ONLY || +- (nnpType == NNPType::SHORT_CHARGE_NN && stage == 2)) ++ if ( nnpType == NNPType::HDNNP_2G || ++ (nnpType == NNPType::HDNNP_4G && stage == 2) || ++ (nnpType == NNPType::HDNNP_Q && stage == 2)) + { +- nnId = "short"; + useForces = settings.keywordExists("use_short_forces"); + if (useForces) + { +@@ -421,14 +412,11 @@ void Training::setupTraining() + } + else + { +- log << "Only energies will used for training.\n"; ++ log << "Only energies will be used for training.\n"; + } + } +- else if (nnpType == NNPType::SHORT_CHARGE_NN && stage == 1) +- { +- nnId = "charge"; +- } +- log << "Training will act on \"" << nnId << "\" neural networks.\n"; ++ log << "Training will act on \"" << nns.at(nnId).name ++ << "\" neural networks.\n"; + + if (settings.keywordExists("main_error_metric")) + { +@@ -601,7 +589,8 @@ void Training::setupTraining() + writeTrainingLog = settings.keywordExists("write_trainlog"); + if (writeTrainingLog && myRank == 0) + { +- if (nnpType == NNPType::SHORT_CHARGE_NN) ++ if (nnpType == NNPType::HDNNP_4G || ++ nnpType == NNPType::HDNNP_Q) + { + trainingLogFileName += strpr(".stage-%zu", stage); + } +@@ -1227,15 +1216,19 @@ void Training::writeWeightsEpoch() const + if (writeWeightsEvery > 0 && + (epoch % writeWeightsEvery == 0 || epoch <= writeWeightsAlways)) + { +- if (nnpType == NNPType::SHORT_ONLY || +- (nnpType == NNPType::SHORT_CHARGE_NN && stage == 2)) ++ string weightFileFormat = strpr(".%%03zu.%06d.out", epoch); ++ if ( nnpType == NNPType::HDNNP_2G || ++ (nnpType == NNPType::HDNNP_4G && stage == 2) || ++ (nnpType == NNPType::HDNNP_Q && stage == 2)) + { +- writeWeights("short", strpr("weights.%%03zu.%06d.out", epoch)); ++ weightFileFormat = "weights" + weightFileFormat; + } +- else if (nnpType == NNPType::SHORT_CHARGE_NN && stage == 1) ++ else if ((nnpType == NNPType::HDNNP_4G && stage == 1) || ++ (nnpType == NNPType::HDNNP_Q && stage == 1)) + { +- writeWeights("charge", strpr("weightse.%%03zu.%06d.out", epoch)); ++ weightFileFormat = "weightse" + weightFileFormat; + } ++ writeWeights(nnId, weightFileFormat); + } + + return; +@@ -1245,7 +1238,8 @@ void Training::writeLearningCurve(bool append, string const fileName) const + { + ofstream file; + string fileNameActual = fileName; +- if (nnpType == NNPType::SHORT_CHARGE_NN) ++ if (nnpType == NNPType::HDNNP_4G || ++ nnpType == NNPType::HDNNP_Q) + { + fileNameActual += strpr(".stage-%zu", stage); + } +@@ -1260,14 +1254,10 @@ void Training::writeLearningCurve(bool append, string const fileName) const + vector colName; + vector colInfo; + vector colSize; +- if (nnpType == NNPType::SHORT_ONLY || +- (nnpType == NNPType::SHORT_CHARGE_NN && stage == 2)) +- { +- title.push_back("Learning curves for energies and forces."); +- } +- else if (nnpType == NNPType::SHORT_CHARGE_NN && stage == 1) ++ title.push_back("Learning curves for training properties:"); ++ for (auto k : pk) + { +- title.push_back("Learning curves for charges."); ++ title.push_back(" * " + p[k].plural); + } + colSize.push_back(10); + colName.push_back("epoch"); +@@ -1354,7 +1344,7 @@ void Training::writeLearningCurve(bool append, string const fileName) const + return; + } + +-void Training::writeNeuronStatistics(string const& nnName, ++void Training::writeNeuronStatistics(string const& id, + string const& fileName) const + { + ofstream file; +@@ -1368,7 +1358,7 @@ void Training::writeNeuronStatistics(string const& nnName, + vector colInfo; + vector colSize; + title.push_back("Statistics for individual neurons of network \"" +- + nnName + "\" gathered during RMSE calculation."); ++ + id + "\" gathered during RMSE calculation."); + colSize.push_back(10); + colName.push_back("element"); + colInfo.push_back("Element index."); +@@ -1396,13 +1386,13 @@ void Training::writeNeuronStatistics(string const& nnName, + + for (size_t i = 0; i < numElements; ++i) + { +- size_t n = elements.at(i).neuralNetworks.at(nnName).getNumNeurons(); ++ size_t n = elements.at(i).neuralNetworks.at(id).getNumNeurons(); + vector count(n, 0); + vector min(n, 0.0); + vector max(n, 0.0); + vector mean(n, 0.0); + vector sigma(n, 0.0); +- elements.at(i).neuralNetworks.at(nnName). ++ elements.at(i).neuralNetworks.at(id). + getNeuronStatistics(&(count.front()), + &(min.front()), + &(max.front()), +@@ -1455,39 +1445,18 @@ void Training::writeNeuronStatistics(string const& nnName, + + void Training::writeNeuronStatisticsEpoch() const + { +- vector> nnInfo; // NN name and file name. +- + if (writeNeuronStatisticsEvery > 0 && + (epoch % writeNeuronStatisticsEvery == 0 + || epoch <= writeNeuronStatisticsAlways)) + { +- if (nnpType == NNPType::SHORT_ONLY) +- { +- nnInfo.push_back( +- make_pair("short", strpr("neuron-stats.%06zu.out", epoch))); +- } +- else if (nnpType == NNPType::SHORT_CHARGE_NN) ++ string fileName = strpr("neuron-stats.%s.%06zu.out", ++ nnId.c_str(), epoch); ++ if (nnpType == NNPType::HDNNP_4G || ++ nnpType == NNPType::HDNNP_Q) + { +- if (stage == 1) +- { +- nnInfo.push_back( +- make_pair("charge", +- strpr("neuron-stats.%s.%06zu.out.stage-%zu", +- "charge", epoch, stage))); +- } +- else if (stage == 2) +- { +- nnInfo.push_back( +- make_pair("charge", +- strpr("neuron-stats.%s.%06zu.out.stage-%zu", +- "charge", epoch, stage))); +- nnInfo.push_back( +- make_pair("short", +- strpr("neuron-stats.%s.%06zu.out.stage-%zu", +- "short", epoch, stage))); +- } ++ fileName += strpr(".stage-%zu", stage); + } +- for (auto const& i : nnInfo) writeNeuronStatistics(i.first, i.second); ++ writeNeuronStatistics(nnId, fileName); + } + + return; +@@ -1508,7 +1477,8 @@ void Training::writeUpdaterStatus(bool append, + { + ofstream file; + string fileNameFormatActual = fileNameFormat; +- if (nnpType == NNPType::SHORT_CHARGE_NN) ++ if (nnpType == NNPType::HDNNP_4G || ++ nnpType == NNPType::HDNNP_Q) + { + fileNameFormatActual += strpr(".stage-%zu", stage); + } +@@ -1815,7 +1785,7 @@ void Training::update(string const& property) + { + if (k == "energy") + { +- if (nnpType == NNPType::SHORT_ONLY) ++ if (nnpType == NNPType::HDNNP_2G) + { + calculateAtomicNeuralNetworks(s, derivatives); + calculateEnergy(s); +@@ -1824,7 +1794,17 @@ void Training::update(string const& property) + / (s.numAtoms * pu.errorTrain.at("RMSEpa")); + } + // Assume stage 2. +- else if (nnpType == NNPType::SHORT_CHARGE_NN) ++ else if (nnpType == NNPType::HDNNP_Q) ++ { ++ // First trial: Call standard routine and re-calculate ++ // charge-NN data, followed by short-NN. ++ calculateAtomicNeuralNetworks(s, derivatives); ++ calculateEnergy(s); ++ currentRmseFraction.at(b) = ++ fabs(s.energyRef - s.energy) ++ / (s.numAtoms * pu.errorTrain.at("RMSEpa")); ++ } ++ else if (nnpType == NNPType::HDNNP_4G) + { + // TODO: Reuse already present charge-NN data and + // compute only short-NN energy contributions. +@@ -1833,7 +1813,7 @@ void Training::update(string const& property) + } + else if (k == "force") + { +- if (nnpType == NNPType::SHORT_ONLY) ++ if (nnpType == NNPType::HDNNP_2G) + { + calculateAtomicNeuralNetworks(s, derivatives); + calculateForces(s); +@@ -1843,7 +1823,18 @@ void Training::update(string const& property) + / pu.errorTrain.at("RMSE"); + } + // Assume stage 2. +- else if (nnpType == NNPType::SHORT_CHARGE_NN) ++ else if (nnpType == NNPType::HDNNP_Q) ++ { ++ // First trial: Call standard routine and re-calculate ++ // charge-NN data, followed by short-NN. ++ calculateAtomicNeuralNetworks(s, derivatives); ++ calculateForces(s); ++ Atom const& a = s.atoms.at(c->a); ++ currentRmseFraction.at(b) = ++ fabs(a.fRef[c->c] - a.f[c->c]) ++ / pu.errorTrain.at("RMSE"); ++ } ++ else if (nnpType == NNPType::HDNNP_4G) + { + // TODO: Reuse already present charge-NN data and + // compute only short-NN force contributions. +@@ -1852,16 +1843,25 @@ void Training::update(string const& property) + } + else if (k == "charge") + { +- // Assume NNPType::SHORT_CHARGE_NN stage 1. +- // Compute only charge-NN +- Atom& a = s.atoms.at(c->a); +- NeuralNetwork& nn = +- elements.at(a.element).neuralNetworks.at("charge"); +- nn.setInput(&(a.G.front())); +- nn.propagate(); +- nn.getOutput(&(a.charge)); +- currentRmseFraction.at(b) = fabs(a.chargeRef - a.charge) +- / pu.errorTrain.at("RMSE"); ++ // Assume stage 1. ++ if (nnpType == NNPType::HDNNP_4G) ++ { ++ // TODO: Lots of stuff. ++ throw runtime_error("ERROR: Not implemented.\n"); ++ } ++ else if (nnpType == NNPType::HDNNP_Q) ++ { ++ // Compute only charge-NN ++ Atom& a = s.atoms.at(c->a); ++ NeuralNetwork& nn = ++ elements.at(a.element).neuralNetworks.at(nnId); ++ nn.setInput(&(a.G.front())); ++ nn.propagate(); ++ nn.getOutput(&(a.charge)); ++ currentRmseFraction.at(b) = ++ fabs(a.chargeRef - a.charge) ++ / pu.errorTrain.at("RMSE"); ++ } + } + // If force RMSE is above threshold stop loop immediately. + if (currentRmseFraction.at(b) > pu.rmseThreshold) +@@ -1956,7 +1956,7 @@ void Training::update(string const& property) + // Now compute Jacobian. + if (k == "energy") + { +- if (nnpType == NNPType::SHORT_ONLY) ++ if (nnpType == NNPType::HDNNP_2G) + { + // Loop over atoms and calculate atomic energy contributions. + for (vector::iterator it = s.atoms.begin(); +@@ -1980,14 +1980,51 @@ void Training::update(string const& property) + } + } + } +- else if (nnpType == NNPType::SHORT_CHARGE_NN) ++ // Assume stage 2. ++ else if (nnpType == NNPType::HDNNP_Q) ++ { ++ // Ignore ID, both NNs are computed here. ++ for (vector::iterator it = s.atoms.begin(); ++ it != s.atoms.end(); ++it) ++ { ++ size_t i = it->element; ++ NeuralNetwork& nnCharge = elements.at(i).neuralNetworks.at("elec"); ++ nnCharge.setInput(&((it->G).front())); ++ nnCharge.propagate(); ++ nnCharge.getOutput(&(it->charge)); ++ // Now the short-range NN (have to set input neurons individually). ++ NeuralNetwork& nnShort = elements.at(i).neuralNetworks.at(nnId); ++ for (size_t j = 0; j < it->G.size(); ++j) ++ { ++ nnShort.setInput(j, it->G.at(j)); ++ } ++ // Set additional charge neuron. ++ nnShort.setInput(it->G.size(), it->charge); ++ nnShort.propagate(); ++ nnShort.getOutput(&(it->energy)); ++ // Compute derivative of output node with respect to all ++ // neural network connections (weights + biases). ++ nnShort.calculateDEdc(&(dXdc.at(i).front())); ++ // Finally sum up Jacobian. ++ if (updateStrategy == US_ELEMENT) iu = i; ++ else iu = 0; ++ for (size_t j = 0; j < dXdc.at(i).size(); ++j) ++ { ++ pu.jacobian.at(iu).at(offset.at(i) + j) += ++ dXdc.at(i).at(j); ++ } ++ } ++ } ++ // Assume stage 2. ++ else if (nnpType == NNPType::HDNNP_4G) + { ++ // TODO: Lots of stuff. + throw runtime_error("ERROR: Not implemented.\n"); + } + } + else if (k == "force") + { +- if (nnpType == NNPType::SHORT_ONLY) ++ if (nnpType == NNPType::HDNNP_2G) + { + // Loop over atoms and calculate atomic energy contributions. + for (vector::iterator it = s.atoms.begin(); +@@ -2026,31 +2063,99 @@ void Training::update(string const& property) + } + + } +- else if (nnpType == NNPType::SHORT_CHARGE_NN) ++ // Assume stage 2. ++ else if (nnpType == NNPType::HDNNP_Q) + { ++ for (vector::iterator it = s.atoms.begin(); ++ it != s.atoms.end(); ++it) ++ { ++ // For force update save derivative of symmetry function ++ // with respect to coordinate. ++#ifndef NNP_FULL_SFD_MEMORY ++ collectDGdxia((*it), c->a, c->c); ++#else ++ it->collectDGdxia(c->a, c->c); ++#endif ++ size_t i = it->element; ++ // First the charge NN. ++ NeuralNetwork& nnCharge = elements.at(i).neuralNetworks.at("elec"); ++ nnCharge.setInput(&((it->G).front())); ++ nnCharge.propagate(); ++ if (derivatives) ++ { ++ nnCharge.calculateDEdG(&((it->dQdG).front())); ++ } ++ nnCharge.getOutput(&(it->charge)); ++ ++ // Now the short-range NN (have to set input neurons individually). ++ NeuralNetwork& nnShort = elements.at(i).neuralNetworks.at(nnId); ++ // TODO: This part should simplify with improved NN class. ++ for (size_t j = 0; j < it->G.size(); ++j) ++ { ++ nnShort.setInput(j, it->G.at(j)); ++ } ++ // Set additional charge neuron. ++ nnShort.setInput(it->G.size(), it->charge); ++ nnShort.propagate(); ++ if (derivatives) ++ { ++ nnShort.calculateDEdG(&((it->dEdG).front())); ++ } ++ nnShort.getOutput(&(it->energy)); ++ // Compute derivative of output node with respect to all ++ // neural network connections (weights + biases). ++#ifndef NNP_FULL_SFD_MEMORY ++ nnShort.calculateDFdc(&(dXdc.at(i).front()), ++ &(dGdxia.front())); ++#else ++ nnShort.calculateDFdc(&(dXdc.at(i).front()), ++ &(it->dGdxia.front())); ++#endif ++ // Finally sum up Jacobian. ++ if (updateStrategy == US_ELEMENT) iu = i; ++ else iu = 0; ++ for (size_t j = 0; j < dXdc.at(i).size(); ++j) ++ { ++ pu.jacobian.at(iu).at(offset.at(i) + j) += ++ dXdc.at(i).at(j); ++ } ++ } ++ } ++ // Assume stage 2. ++ else if (nnpType == NNPType::HDNNP_4G) ++ { ++ // TODO: Lots of stuff. + throw runtime_error("ERROR: Not implemented.\n"); + } + } + else if (k == "charge") + { +- // Assume NNPType::SHORT_CHARGE_NN stage 1. +- // Shortcut to selected atom. +- Atom& a = s.atoms.at(c->a); +- size_t i = a.element; +- NeuralNetwork& nn = elements.at(i).neuralNetworks.at(nnId); +- nn.setInput(&(a.G.front())); +- nn.propagate(); +- nn.getOutput(&(a.charge)); +- // Compute derivative of output node with respect to all +- // neural network connections (weights + biases). +- nn.calculateDEdc(&(dXdc.at(i).front())); +- // Finally sum up Jacobian. +- if (updateStrategy == US_ELEMENT) iu = i; +- else iu = 0; +- for (size_t j = 0; j < dXdc.at(i).size(); ++j) ++ // Assume stage 1. ++ if (nnpType == NNPType::HDNNP_4G) + { +- pu.jacobian.at(iu).at(offset.at(i) + j) += +- dXdc.at(i).at(j); ++ // TODO: Lots of stuff. ++ throw runtime_error("ERROR: Not implemented.\n"); ++ } ++ else if (nnpType == NNPType::HDNNP_Q) ++ { ++ // Shortcut to selected atom. ++ Atom& a = s.atoms.at(c->a); ++ size_t i = a.element; ++ NeuralNetwork& nn = elements.at(i).neuralNetworks.at(nnId); ++ nn.setInput(&(a.G.front())); ++ nn.propagate(); ++ nn.getOutput(&(a.charge)); ++ // Compute derivative of output node with respect to all ++ // neural network connections (weights + biases). ++ nn.calculateDEdc(&(dXdc.at(i).front())); ++ // Finally sum up Jacobian. ++ if (updateStrategy == US_ELEMENT) iu = i; ++ else iu = 0; ++ for (size_t j = 0; j < dXdc.at(i).size(); ++j) ++ { ++ pu.jacobian.at(iu).at(offset.at(i) + j) += ++ dXdc.at(i).at(j); ++ } + } + } + +@@ -2601,47 +2706,78 @@ void Training::collectDGdxia(Atom const& atom, + { + size_t const nsf = atom.numSymmetryFunctions; + +- // Reset dGdxia array. +- dGdxia.clear(); +- vector(dGdxia).swap(dGdxia); +- dGdxia.resize(nsf, 0.0); ++ if (nnpType == NNPType::HDNNP_Q) ++ { ++ size_t const nsq = nsf + 1; ++ // Reset dGdxia array. ++ dGdxia.clear(); ++ vector(dGdxia).swap(dGdxia); ++ dGdxia.resize(nsq, 0.0); + +- vector > const& tableFull +- = elements.at(atom.element).getSymmetryFunctionTable(); ++ vector > const& tableFull ++ = elements.at(atom.element).getSymmetryFunctionTable(); + +- for (size_t i = 0; i < atom.numNeighbors; i++) +- { +- if (atom.neighbors[i].index == indexAtom) ++ for (size_t i = 0; i < atom.numNeighbors; i++) + { +- Atom::Neighbor const& n = atom.neighbors[i]; +- vector const& table = tableFull.at(n.element); +- for (size_t j = 0; j < n.dGdr.size(); ++j) ++ if (atom.neighbors[i].index == indexAtom) + { +- dGdxia[table.at(j)] += n.dGdr[j][indexComponent]; ++ Atom::Neighbor const& n = atom.neighbors[i]; ++ vector const& table = tableFull.at(n.element); ++ for (size_t j = 0; j < n.dGdr.size(); ++j) ++ { ++ dGdxia[table.at(j)] += n.dGdr[j][indexComponent]; ++ dGdxia[nsf] += atom.dQdG[j] * n.dGdr[j][indexComponent]; ++ } ++ } ++ } ++ if (atom.index == indexAtom) ++ { ++ for (size_t i = 0; i < nsf; ++i) ++ { ++ dGdxia[i] += atom.dGdr[i][indexComponent]; ++ dGdxia[nsf] += atom.dQdG[i] * atom.dGdr[i][indexComponent]; + } + } + } +- if (atom.index == indexAtom) ++ else + { +- for (size_t i = 0; i < nsf; ++i) ++ // Reset dGdxia array. ++ dGdxia.clear(); ++ vector(dGdxia).swap(dGdxia); ++ dGdxia.resize(nsf, 0.0); ++ ++ vector > const& tableFull ++ = elements.at(atom.element).getSymmetryFunctionTable(); ++ ++ for (size_t i = 0; i < atom.numNeighbors; i++) ++ { ++ if (atom.neighbors[i].index == indexAtom) ++ { ++ Atom::Neighbor const& n = atom.neighbors[i]; ++ vector const& table = tableFull.at(n.element); ++ for (size_t j = 0; j < n.dGdr.size(); ++j) ++ { ++ dGdxia[table.at(j)] += n.dGdr[j][indexComponent]; ++ } ++ } ++ } ++ if (atom.index == indexAtom) + { +- dGdxia[i] += atom.dGdr[i][indexComponent]; ++ for (size_t i = 0; i < nsf; ++i) ++ { ++ dGdxia[i] += atom.dGdr[i][indexComponent]; ++ } + } + } + ++ + return; + } + #endif + +-void Training::randomizeNeuralNetworkWeights(string const& type) ++void Training::randomizeNeuralNetworkWeights(string const& id) + { +- string keywordNW = ""; +- if (type == "short" ) keywordNW = "nguyen_widrow_weights_short"; +- else if (type == "charge") keywordNW = "nguyen_widrow_weights_charge"; +- else +- { +- throw runtime_error("ERROR: Unknown neural network type.\n"); +- } ++ string keywordNW = "nguyen_widrow_weights" + nns.at(id).keywordSuffix2; + + double minWeights = atof(settings["weights_min"].c_str()); + double maxWeights = atof(settings["weights_max"].c_str()); +@@ -2650,7 +2786,7 @@ void Training::randomizeNeuralNetworkWeights(string const& type) + vector w; + for (size_t i = 0; i < numElements; ++i) + { +- NeuralNetwork& nn = elements.at(i).neuralNetworks.at(type); ++ NeuralNetwork& nn = elements.at(i).neuralNetworks.at(id); + w.resize(nn.getNumConnections(), 0); + for (size_t j = 0; j < w.size(); ++j) + { +@@ -2665,7 +2801,7 @@ void Training::randomizeNeuralNetworkWeights(string const& type) + for (vector::iterator it = elements.begin(); + it != elements.end(); ++it) + { +- NeuralNetwork& nn = it->neuralNetworks.at(type); ++ NeuralNetwork& nn = it->neuralNetworks.at(id); + nn.modifyConnections(NeuralNetwork::MS_NGUYENWIDROW); + } + } +@@ -2682,7 +2818,7 @@ void Training::randomizeNeuralNetworkWeights(string const& type) + for (vector::iterator it = elements.begin(); + it != elements.end(); ++it) + { +- NeuralNetwork& nn = it->neuralNetworks.at(type); ++ NeuralNetwork& nn = it->neuralNetworks.at(id); + nn.modifyConnections(NeuralNetwork::MS_GLOROTBENGIO); + //nn->modifyConnections(NeuralNetwork::MS_ZEROOUTPUTWEIGHTS); + nn.modifyConnections(NeuralNetwork::MS_ZEROBIAS); +@@ -2987,7 +3123,8 @@ void Training::writeTimingData(bool append, string const fileName) + { + ofstream file; + string fileNameActual = fileName; +- if (nnpType == NNPType::SHORT_CHARGE_NN) ++ if (nnpType == NNPType::HDNNP_4G || ++ nnpType == NNPType::HDNNP_Q) + { + fileNameActual += strpr(".stage-%zu", stage); + } +diff --git a/src/libnnptrain/Training.h b/src/libnnptrain/Training.h +index 9ca2a9c..135c5d2 100644 +--- a/src/libnnptrain/Training.h ++++ b/src/libnnptrain/Training.h +@@ -557,9 +557,9 @@ private: + #endif + /** Randomly initialize specificy neural network weights. + * +- * @param[in] type Actual network type to initialize ("short" or "charge"). ++ * @param[in] id Actual network type to initialize ("short" or "elec"). + */ +- void randomizeNeuralNetworkWeights(std::string const& type); ++ void randomizeNeuralNetworkWeights(std::string const& id); + /** Set selection mode for specific training property. + * + * @param[in] property Training property (uses corresponding keyword). +diff --git a/src/pynnp/Mode.pyx b/src/pynnp/Mode.pyx +index 288e765..5810b89 100644 +--- a/src/pynnp/Mode.pyx ++++ b/src/pynnp/Mode.pyx +@@ -55,11 +55,8 @@ cdef class Mode: + stopOnExtrapolationWarnings) + def setupNeuralNetwork(self): + self.thisptr.setupNeuralNetwork() +- def setupNeuralNetworkWeights(self, +- fileNameFormatShort="weights.%03zu.data", +- fileNameFormatCharge="weightse.%03zu.data"): +- self.thisptr.setupNeuralNetworkWeights(fileNameFormatShort, +- fileNameFormatCharge) ++ def setupNeuralNetworkWeights(self): ++ self.thisptr.setupNeuralNetworkWeights() + def calculateSymmetryFunctions(self, Structure structure, derivatives): + self.thisptr.calculateSymmetryFunctions(deref(structure.thisptr), + derivatives) +diff --git a/src/pynnp/makefile b/src/pynnp/makefile +index 9201686..d54e55a 100644 +--- a/src/pynnp/makefile ++++ b/src/pynnp/makefile +@@ -12,6 +12,9 @@ PROJECT_LIB=$(PROJECT_DIR)/lib + ############################################################################### + # GENERAL SETTINGS + ############################################################################### ++# Default compiler, may be overridden by master makefile or command line. ++COMP=gnu ++ + # Default build mode, may be overridden command line. + # Possible modes are "shared" and "test". + MODE=shared +@@ -20,24 +23,38 @@ ifeq ($(MODE), static) + override MODE=shared + endif + ++# Include global (project-wide) settings. ++include $(PROJECT_DIR)/src/makefile.$(COMP) + + ############################################################################### + # RULES + ############################################################################### +-.PHONY: all clean ++.PHONY: all setup-py clean-setup-py clean + + ifeq ($(MODE), shared) +-all: ++all: setup-py + python3 setup.py build_ext --inplace + cp pynnp*.so $(PROJECT_LIB) + else +-all: ++all: setup-py + python3 setup-test.py build_ext --inplace --define CYTHON_TRACE + cp pynnp*.so $(PROJECT_LIB) + endif + +-clean: ++setup-py: ++ @sed -i.bak -E "s,(includes =).*,\1 [\"$(PROJECT_EIGEN)\"]," setup.py ++ @rm setup.py.bak ++ @sed -i.bak -E "s,(includes =).*,\1 [\"$(PROJECT_EIGEN)\"]," setup-test.py ++ @rm setup-test.py.bak ++ ++clean: clean-setup-py + $(RM) pynnp.cpp pynnp*.so + $(RM) -r build + $(RM) $(PROJECT_LIB)/pynnp*.so + $(RM) ./*.html ++ ++clean-setup-py: ++ @sed -i.bak -E "s,(includes =).*,\1 []," setup.py ++ @rm setup.py.bak ++ @sed -i.bak -E "s,(includes =).*,\1 []," setup-test.py ++ @rm setup-test.py.bak +diff --git a/src/pynnp/pynnp_dec.pxd b/src/pynnp/pynnp_dec.pxd +index a4912ae..0e2c1fe 100644 +--- a/src/pynnp/pynnp_dec.pxd ++++ b/src/pynnp/pynnp_dec.pxd +@@ -277,9 +277,7 @@ cdef extern from "Mode.h" namespace "nnp": + bool writeExtrapolationWarnings, + bool stopOnExtrapolationWarnings) except + + void setupNeuralNetwork() +- void setupNeuralNetworkWeights( +- string fileNameFormatshort, +- string fileNameFormatCharge) except + ++ void setupNeuralNetworkWeights() except + + void calculateSymmetryFunctions( + Structure structure, + bool derivatives) except + +diff --git a/src/pynnp/setup-test.py b/src/pynnp/setup-test.py +index 09c4d9b..fbba9b1 100644 +--- a/src/pynnp/setup-test.py ++++ b/src/pynnp/setup-test.py +@@ -3,9 +3,10 @@ from distutils.extension import Extension + from Cython.Build import cythonize + import glob + +-include_dir = "../libnnp/" ++sources_dir = "../libnnp/" ++includes = [] + sources = ["pynnp.pyx"] +-sources += glob.glob(include_dir + "*.cpp") ++sources += glob.glob(sources_dir + "*.cpp") + compile_options = ["-std=c++11"] #, "-fopenmp"] + link_options = [] #"-fopenmp"] + +@@ -13,7 +14,7 @@ extension = [Extension("*", + sources, + extra_compile_args=compile_options, + extra_link_args=link_options, +- include_dirs=[include_dir], ++ include_dirs=[sources_dir]+includes, + language="c++")] + + setup( +diff --git a/src/pynnp/setup.py b/src/pynnp/setup.py +index 5f8b36a..343a81e 100644 +--- a/src/pynnp/setup.py ++++ b/src/pynnp/setup.py +@@ -3,9 +3,10 @@ from distutils.extension import Extension + from Cython.Build import cythonize + import glob + +-include_dir = "../libnnp/" ++sources_dir = "../libnnp/" ++includes = [] + sources = ["pynnp.pyx"] +-sources += glob.glob(include_dir + "*.cpp") ++sources += glob.glob(sources_dir + "*.cpp") + compile_options = ["-std=c++11"] #, "-fopenmp"] + link_options = [] #"-fopenmp"] + +@@ -13,7 +14,7 @@ extension = [Extension("*", + sources, + extra_compile_args=compile_options, + extra_link_args=link_options, +- include_dirs=[include_dir], ++ include_dirs=[sources_dir]+includes, + language="c++")] + + setup( +diff --git a/test/cpp/makefile b/test/cpp/makefile +index 19ede6c..64f65e7 100644 +--- a/test/cpp/makefile ++++ b/test/cpp/makefile +@@ -34,10 +34,10 @@ OPTIONS+=$(PROJECT_OPTIONS) + DEBUG=$(PROJECT_DEBUG) $(PROJECT_TEST) + + # Extra include paths for compiling. +-INCLUDES=-I./ -I$(PROJECT_DIR)/src/libnnp -I$(PROJECT_DIR)/src/libnnptrain ++INCLUDES=-I./ -I$(PROJECT_DIR)/src/libnnp -I$(PROJECT_DIR)/src/libnnptrain -I$(PROJECT_EIGEN) + + # Extra flags for linking. +-LDFLAGS=$(PROJECT_LIB)/libnnp.a $(PROJECT_LIB)/libnnptrain.a -lboost_system -lboost_unit_test_framework -lboost_filesystem -lpthread ++LDFLAGS=$(PROJECT_LIB)/libnnp.a $(PROJECT_LIB)/libnnptrain.a $(PROJECT_LDFLAGS_BLAS) -lboost_system -lboost_unit_test_framework -lboost_filesystem -lpthread + + + ############################################################################### diff --git a/src/application/nnp-dataset.cpp b/src/application/nnp-dataset.cpp index 68242a251..db1033b35 100644 --- a/src/application/nnp-dataset.cpp +++ b/src/application/nnp-dataset.cpp @@ -319,7 +319,8 @@ int main(int argc, char* argv[]) { it->toPhysicalUnits(dataset.getMeanEnergy(), dataset.getConvEnergy(), - dataset.getConvLength()); + dataset.getConvLength(), + dataset.getConvCharge()); } dataset.addEnergyOffset(*it, false); it->writeToFile(&fileOutputData, false); diff --git a/src/application/nnp-norm.cpp b/src/application/nnp-norm.cpp index df57a0cd0..08d23afbd 100644 --- a/src/application/nnp-norm.cpp +++ b/src/application/nnp-norm.cpp @@ -64,7 +64,8 @@ int main(int argc, char* argv[]) if (dataset.settingsKeywordExists("mean_energy") || dataset.settingsKeywordExists("conv_energy") || - dataset.settingsKeywordExists("conv_length")) + dataset.settingsKeywordExists("conv_length") || + dataset.settingsKeywordExists("conv_charge")) { throw runtime_error("ERROR: Normalization keywords found in settings, " "please remove them first.\n"); @@ -106,6 +107,7 @@ int main(int argc, char* argv[]) double sigmaEnergyPerAtom = 0.0; double meanForce = 0.0; double sigmaForce = 0.0; + double maxCharge = 0.0; for (vector::const_iterator it = dataset.structures.begin(); it != dataset.structures.end(); ++it) { @@ -122,7 +124,8 @@ int main(int argc, char* argv[]) for (vector::const_iterator it2 = it->atoms.begin(); it2 != it->atoms.end(); ++it2) { - meanForce += it2->fRef[0] + it2->fRef[1] + it2->fRef[2]; + meanForce += it2->fRef[0] + it2->fRef[1] + it2->fRef[2]; + if (abs(it2->chargeRef) >= abs(maxCharge)) maxCharge = it2->chargeRef; } } fileEvsV.flush(); @@ -135,6 +138,7 @@ int main(int argc, char* argv[]) MPI_Allreduce(MPI_IN_PLACE, &numAtomsTotal , 1, MPI_SIZE_T, MPI_SUM, MPI_COMM_WORLD); MPI_Allreduce(MPI_IN_PLACE, &meanEnergyPerAtom, 1, MPI_DOUBLE, MPI_SUM, MPI_COMM_WORLD); MPI_Allreduce(MPI_IN_PLACE, &meanForce , 1, MPI_DOUBLE, MPI_SUM, MPI_COMM_WORLD); + MPI_Allreduce(MPI_IN_PLACE, &maxCharge , 1, MPI_DOUBLE, MPI_SUM, MPI_COMM_WORLD); meanEnergyPerAtom /= numStructures; meanForce /= 3 * numAtomsTotal; for (vector::const_iterator it = dataset.structures.begin(); @@ -166,10 +170,15 @@ int main(int argc, char* argv[]) dataset.log << strpr("Mean/sigma force : %16.8E +/- %16.8E\n", meanForce, sigmaForce); + dataset.log << strpr("Largest charge component : %16.8E\n",maxCharge); double convEnergy = 1.0 / sigmaEnergyPerAtom; double convLength = sigmaForce / sigmaEnergyPerAtom; + double convCharge; + if (abs(maxCharge) >= 1.0e-12) convCharge = 1.0 / abs(maxCharge); + else convCharge = 1.0; dataset.log << strpr("Conversion factor energy : %24.16E\n", convEnergy); dataset.log << strpr("Conversion factor length : %24.16E\n", convLength); + dataset.log << strpr("Conversion factor charge : %24.16E\n", convCharge); ofstream fileCfg; fileCfg.open(strpr("output.data.%04d", myRank).c_str()); @@ -186,6 +195,7 @@ int main(int argc, char* argv[]) { it2->r *= convLength; it2->fRef *= convEnergy / convLength; + it2->chargeRef *= convCharge; } it->writeToFile(&fileCfg); } @@ -221,6 +231,7 @@ int main(int argc, char* argv[]) fileSettings << strpr("mean_energy %24.16E\n", meanEnergyPerAtom); fileSettings << strpr("conv_energy %24.16E\n", convEnergy); fileSettings << strpr("conv_length %24.16E\n", convLength); + fileSettings << strpr("conv_charge %24.16E\n", convCharge); fileSettings << "#########################################" "######################################\n"; fileSettings << "\n"; diff --git a/src/libnnp/Atom.cpp b/src/libnnp/Atom.cpp index e32cbcc6e..30d0558c5 100644 --- a/src/libnnp/Atom.cpp +++ b/src/libnnp/Atom.cpp @@ -96,16 +96,19 @@ void Atom::collectDGdxia(size_t indexAtom, size_t indexComponent) } #endif -void Atom::toNormalizedUnits(double convEnergy, double convLength) +void Atom::toNormalizedUnits(double convEnergy, double convLength, double convCharge) { energy *= convEnergy; r *= convLength; f *= convEnergy / convLength; fRef *= convEnergy / convLength; + charge *= convCharge; + chargeRef *= convCharge; if (hasSymmetryFunctionDerivatives) { for (size_t i = 0; i < numSymmetryFunctions; ++i) { + dQdG.at(i) *= convCharge; dEdG.at(i) *= convEnergy; dGdr.at(i) /= convLength; #ifdef NNP_FULL_SFD_MEMORY @@ -138,16 +141,19 @@ void Atom::toNormalizedUnits(double convEnergy, double convLength) return; } -void Atom::toPhysicalUnits(double convEnergy, double convLength) +void Atom::toPhysicalUnits(double convEnergy, double convLength, double convCharge) { energy /= convEnergy; r /= convLength; f /= convEnergy / convLength; fRef /= convEnergy / convLength; + charge /= convCharge; + chargeRef /= convCharge; if (hasSymmetryFunctionDerivatives) { for (size_t i = 0; i < numSymmetryFunctions; ++i) { + dQdG.at(i) /= convCharge; dEdG.at(i) /= convEnergy; dGdr.at(i) *= convLength; #ifdef NNP_FULL_SFD_MEMORY @@ -155,7 +161,7 @@ void Atom::toPhysicalUnits(double convEnergy, double convLength) #endif } // Take care of extra charge neuron. - if (useChargeNeuron) dEdG.at(numSymmetryFunctions) *= convEnergy; + if (useChargeNeuron) dEdG.at(numSymmetryFunctions) /= convEnergy; } if (hasNeighborList) diff --git a/src/libnnp/Atom.h b/src/libnnp/Atom.h index 53c128cc4..a9f40b77d 100644 --- a/src/libnnp/Atom.h +++ b/src/libnnp/Atom.h @@ -176,16 +176,20 @@ struct Atom * * @param[in] convEnergy Multiplicative energy unit conversion factor. * @param[in] convLength Multiplicative length unit conversion factor. + * @param[in] convLength Multiplicative charge unit conversion factor. */ void toNormalizedUnits(double convEnergy, - double convLength); + double convLength, + double convCharge); /** Switch to physical length and energy units. * * @param[in] convEnergy Multiplicative energy unit conversion factor. * @param[in] convLength Multiplicative length unit conversion factor. + * @param[in] convLength Multiplicative charge unit conversion factor. */ void toPhysicalUnits(double convEnergy, - double convLength); + double convLength, + double convCharge); /** Allocate vectors related to symmetry functions (#G, #dEdG). * * @param[in] all If `true` allocate also vectors corresponding to diff --git a/src/libnnp/Mode.cpp b/src/libnnp/Mode.cpp index 849d48f47..4f364c1a2 100644 --- a/src/libnnp/Mode.cpp +++ b/src/libnnp/Mode.cpp @@ -42,7 +42,8 @@ Mode::Mode() : nnpType (NNPType::HDNNP_2G), cutoffAlpha (0.0 ), meanEnergy (0.0 ), convEnergy (1.0 ), - convLength (1.0 ) + convLength (1.0 ), + convCharge (1.0 ) { } @@ -150,16 +151,19 @@ void Mode::setupNormalization() if (settings.keywordExists("mean_energy") && settings.keywordExists("conv_energy") && - settings.keywordExists("conv_length")) + settings.keywordExists("conv_length") && + settings.keywordExists("conv_charge")) { normalize = true; meanEnergy = atof(settings["mean_energy"].c_str()); convEnergy = atof(settings["conv_energy"].c_str()); convLength = atof(settings["conv_length"].c_str()); + convCharge = atof(settings["conv_charge"].c_str()); log << "Data set normalization is used.\n"; log << strpr("Mean energy per atom : %24.16E\n", meanEnergy); log << strpr("Conversion factor energy : %24.16E\n", convEnergy); log << strpr("Conversion factor length : %24.16E\n", convLength); + log << strpr("Conversion factor charge : %24.16E\n", convCharge); if (settings.keywordExists("atom_energy")) { log << "\n"; @@ -171,7 +175,8 @@ void Mode::setupNormalization() } else if ((!settings.keywordExists("mean_energy")) && (!settings.keywordExists("conv_energy")) && - (!settings.keywordExists("conv_length"))) + (!settings.keywordExists("conv_length")) && + (!settings.keywordExists("conv_charge"))) { normalize = false; log << "Data set normalization is not used.\n"; @@ -181,7 +186,7 @@ void Mode::setupNormalization() throw runtime_error("ERROR: Incorrect usage of normalization" " keywords.\n" " Use all or none of \"mean_energy\", " - "\"conv_energy\" and \"conv_length\".\n"); + "\"conv_energy\", \"conv_charge\" and \"conv_length\".\n"); } log << "*****************************************" @@ -1814,7 +1819,8 @@ double Mode::getEnergyWithOffset(Structure const& structure, bool ref) const double Mode::normalized(string const& property, double value) const { if (property == "energy") return value * convEnergy; - else if (property == "force") return value * convEnergy / convLength; + else if (property == "force") return value * convEnergy / convLength; + else if (property == "charge") return value * convCharge; else throw runtime_error("ERROR: Unknown property to convert to " "normalized units.\n"); } @@ -1836,7 +1842,8 @@ double Mode::normalizedEnergy(Structure const& structure, bool ref) const double Mode::physical(string const& property, double value) const { if (property == "energy") return value / convEnergy; - else if (property == "force") return value * convLength / convEnergy; + else if (property == "force") return value * convLength / convEnergy; + else if (property == "charge") return value / convCharge; else throw runtime_error("ERROR: Unknown property to convert to physical " "units.\n"); } @@ -1856,14 +1863,14 @@ double Mode::physicalEnergy(Structure const& structure, bool ref) const void Mode::convertToNormalizedUnits(Structure& structure) const { - structure.toNormalizedUnits(meanEnergy, convEnergy, convLength); + structure.toNormalizedUnits(meanEnergy, convEnergy, convLength, convCharge); return; } void Mode::convertToPhysicalUnits(Structure& structure) const { - structure.toPhysicalUnits(meanEnergy, convEnergy, convLength); + structure.toPhysicalUnits(meanEnergy, convEnergy, convLength, convCharge); return; } diff --git a/src/libnnp/Mode.h b/src/libnnp/Mode.h index 306f081da..899e39c3c 100644 --- a/src/libnnp/Mode.h +++ b/src/libnnp/Mode.h @@ -456,6 +456,11 @@ class Mode * @return Length unit conversion factor. */ double getConvLength() const; + /** Getter for Mode::convCharge. + * + * @return Charge unit conversion factor. + */ + double getConvCharge() const; /** Getter for Mode::maxCutoffRadius. * * @return Maximum cutoff radius of all symmetry functions. @@ -582,6 +587,7 @@ class Mode double meanEnergy; double convEnergy; double convLength; + double convCharge; Settings settings; SymFnc::ScalingType scalingType; CutoffFunction::CutoffType cutoffType; @@ -618,6 +624,11 @@ inline double Mode::getConvLength() const return convLength; } +inline double Mode::getConvCharge() const +{ + return convLength; +} + inline double Mode::getMaxCutoffRadius() const { return maxCutoffRadius; diff --git a/src/libnnp/Prediction.cpp b/src/libnnp/Prediction.cpp index b5b8c2dcc..7f1c84dac 100644 --- a/src/libnnp/Prediction.cpp +++ b/src/libnnp/Prediction.cpp @@ -56,7 +56,7 @@ void Prediction::readStructureFromFile(string const& fileName) removeEnergyOffset(structure); if (normalize) { - structure.toNormalizedUnits(meanEnergy, convEnergy, convLength); + structure.toNormalizedUnits(meanEnergy, convEnergy, convLength, convCharge); } file.close(); @@ -83,7 +83,7 @@ void Prediction::predict() calculateForces(structure); if (normalize) { - structure.toPhysicalUnits(meanEnergy, convEnergy, convLength); + structure.toPhysicalUnits(meanEnergy, convEnergy, convLength, convCharge); } addEnergyOffset(structure, false); addEnergyOffset(structure, true); diff --git a/src/libnnp/Settings.cpp b/src/libnnp/Settings.cpp index b8fc3d98b..9acd59575 100644 --- a/src/libnnp/Settings.cpp +++ b/src/libnnp/Settings.cpp @@ -59,6 +59,7 @@ map> const createKnownKeywordsMap() m["mean_energy" ] = ""; m["conv_length" ] = ""; m["conv_energy" ] = ""; + m["conv_charge" ] = ""; m["nnp_type" ] = ""; m["fixed_gausswidth" ] = ""; diff --git a/src/libnnp/Structure.cpp b/src/libnnp/Structure.cpp index 76601b6b0..84a34766a 100644 --- a/src/libnnp/Structure.cpp +++ b/src/libnnp/Structure.cpp @@ -536,7 +536,8 @@ void Structure::remap(Atom& atom) void Structure::toNormalizedUnits(double meanEnergy, double convEnergy, - double convLength) + double convLength, + double convCharge) { if (isPeriodic) { @@ -554,7 +555,7 @@ void Structure::toNormalizedUnits(double meanEnergy, for (vector::iterator it = atoms.begin(); it != atoms.end(); ++it) { - it->toNormalizedUnits(convEnergy, convLength); + it->toNormalizedUnits(convEnergy, convLength, convCharge); } return; @@ -562,7 +563,8 @@ void Structure::toNormalizedUnits(double meanEnergy, void Structure::toPhysicalUnits(double meanEnergy, double convEnergy, - double convLength) + double convLength, + double convCharge) { if (isPeriodic) { @@ -580,7 +582,7 @@ void Structure::toPhysicalUnits(double meanEnergy, for (vector::iterator it = atoms.begin(); it != atoms.end(); ++it) { - it->toPhysicalUnits(convEnergy, convLength); + it->toPhysicalUnits(convEnergy, convLength, convCharge); } return; diff --git a/src/libnnp/Structure.h b/src/libnnp/Structure.h index c10e8f523..7e35cd8ea 100644 --- a/src/libnnp/Structure.h +++ b/src/libnnp/Structure.h @@ -234,19 +234,23 @@ struct Structure * @param[in] meanEnergy Mean energy per atom (in old units). * @param[in] convEnergy Multiplicative energy unit conversion factor. * @param[in] convLength Multiplicative length unit conversion factor. + * @param[in] convCharge Multiplicative charge unit conversion factor. */ void toNormalizedUnits(double meanEnergy, double convEnergy, - double convLength); + double convLength, + double convCharge); /** Switch to physical units, shift energy and change energy and length unit. * * @param[in] meanEnergy Mean energy per atom (in old units). * @param[in] convEnergy Multiplicative energy unit conversion factor. * @param[in] convLength Multiplicative length unit conversion factor. + * @param[in] convCharge Multiplicative charge unit conversion factor. */ void toPhysicalUnits(double meanEnergy, double convEnergy, - double convLength); + double convLength, + double convCharge); /** Find maximum number of neighbors. * * @return Maximum numbor of neighbors of all atoms in this structure. diff --git a/src/libnnptrain/Dataset.cpp b/src/libnnptrain/Dataset.cpp index 4b8b435f6..5ec3e1796 100644 --- a/src/libnnptrain/Dataset.cpp +++ b/src/libnnptrain/Dataset.cpp @@ -887,7 +887,7 @@ void Dataset::toNormalizedUnits() for (vector::iterator it = structures.begin(); it != structures.end(); ++it) { - it->toNormalizedUnits(meanEnergy, convEnergy, convLength); + it->toNormalizedUnits(meanEnergy, convEnergy, convLength, convCharge); } return; @@ -898,7 +898,7 @@ void Dataset::toPhysicalUnits() for (vector::iterator it = structures.begin(); it != structures.end(); ++it) { - it->toPhysicalUnits(meanEnergy, convEnergy, convLength); + it->toPhysicalUnits(meanEnergy, convEnergy, convLength, convCharge); } return; From 19577ca857a3a6dd5ea0a5924c81c71204b9277c Mon Sep 17 00:00:00 2001 From: "Martin P. Bircher" <60005787+mpbircher@users.noreply.github.com> Date: Wed, 3 Feb 2021 13:39:30 +0100 Subject: [PATCH 27/27] Fixed definition of Q-HDNNP force & derivative --- src/libnnp/Mode.cpp | 4 +++- src/libnnptrain/Training.cpp | 20 +++++++++++--------- 2 files changed, 14 insertions(+), 10 deletions(-) diff --git a/src/libnnp/Mode.cpp b/src/libnnp/Mode.cpp index 4f364c1a2..7793b5244 100644 --- a/src/libnnp/Mode.cpp +++ b/src/libnnp/Mode.cpp @@ -1691,12 +1691,14 @@ void Mode::calculateForces(Structure& structure) const // First add force contributions from atom i itself (gradient of // atomic energy E_i). // Formally: \sum_G dE/dG*dG/dR + dE/dQ dQ/dR - // = \sum_G dE/dG*dG/dR + \sum_G dE/dQ dQ/dG dG/dR + // = \sum_G dE/dG*dG/dR + dE/dQ \sum_G dQ/dG dG/dR // = \sum_G (dE/dG + dE/dQ * dQ/dG) * dG/dR for (size_t j = 0; j < idQ; ++j) { ai->f -= (ai->dEdG.at(j) + ai->dEdG.at(idQ) * ai->dQdG.at(j)) * ai->dGdr.at(j); + // --------------- ---------------- --------------- + // dEdG dEdQ dQdG } // Now loop over all neighbor atoms j of atom i. These may hold diff --git a/src/libnnptrain/Training.cpp b/src/libnnptrain/Training.cpp index ebfe5984a..3f9c240ef 100644 --- a/src/libnnptrain/Training.cpp +++ b/src/libnnptrain/Training.cpp @@ -2066,16 +2066,10 @@ void Training::update(string const& property) // Assume stage 2. else if (nnpType == NNPType::HDNNP_Q) { + // Now we loop over atoms for (vector::iterator it = s.atoms.begin(); it != s.atoms.end(); ++it) { - // For force update save derivative of symmetry function - // with respect to coordinate. -#ifndef NNP_FULL_SFD_MEMORY - collectDGdxia((*it), c->a, c->c); -#else - it->collectDGdxia(c->a, c->c); -#endif size_t i = it->element; // First the charge NN. NeuralNetwork& nnCharge = elements.at(i).neuralNetworks.at("elec"); @@ -2087,8 +2081,14 @@ void Training::update(string const& property) } nnCharge.getOutput(&(it->charge)); +#ifndef NNP_FULL_SFD_MEMORY + collectDGdxia((*it), c->a, c->c); +#else + it->collectDGdxia(c->a, c->c); +#endif + // Now the short-range NN (have to set input neurons individually). - NeuralNetwork& nnShort = elements.at(i).neuralNetworks.at(nnId); + NeuralNetwork& nnShort = elements.at(i).neuralNetworks.at("short"); // TODO: This part should simplify with improved NN class. for (size_t j = 0; j < it->G.size(); ++j) { @@ -2726,7 +2726,9 @@ void Training::collectDGdxia(Atom const& atom, for (size_t j = 0; j < n.dGdr.size(); ++j) { dGdxia[table.at(j)] += n.dGdr[j][indexComponent]; - dGdxia[nsf] += atom.dQdG[j] * n.dGdr[j][indexComponent]; + // in case indexAtom is a neighbour of atom, atom contributes + // its own dQdG to the force on indexAtom. + dGdxia[nsf] += atom.dQdG[table.at(j)] * n.dGdr[j][indexComponent]; } } }