Writing option added

CompPhysVienna · Aug 4, 2021 · 08c5ae8 · 08c5ae8
1 parent 3c05bc8
commit 08c5ae8
Show file tree

Hide file tree

Showing 5 changed files with 33 additions and 3 deletions.
diff --git a/examples/interface-LAMMPS/H2O_RPBE-D3_Committee/md.lmp b/examples/interface-LAMMPS/H2O_RPBE-D3_Committee/md.lmp
@@ -9,7 +9,7 @@ clear
 # Configuration files
 variable cfgFile         string "h2o_8640_liquid_NpT_RPBE-D3.data"
 # Timesteps
-variable numSteps        equal  100
+variable numSteps        equal  100 
 variable dt              equal  0.0005
 # NN
 variable nnpCutoff       equal  6.36
@@ -35,7 +35,7 @@ dump 4a all custom 100 dump.myforce.* id type fx fy fz
 ###############################################################################
 # NN
 ###############################################################################
-pair_style nnp dir ${nnpDir} showew no showewsum 10 resetew no maxew 100 calcd 5 maxcd 0.1 cflength 1.8897261328 cfenergy 0.0367493254 emap "1:H,2:O"
+pair_style nnp dir ${nnpDir} showew no showewsum 10 resetew no maxew 100 calcd 5 maxcd 0.1 wricd 10 cflength 1.8897261328 cfenergy 0.0367493254 emap "1:H,2:O"
 pair_coeff * * ${nnpCutoff}
 
 ###############################################################################

diff --git a/src/interface/LAMMPS/src/USER-NNP/pair_nnp.cpp b/src/interface/LAMMPS/src/USER-NNP/pair_nnp.cpp
@@ -82,6 +82,8 @@ void PairNNP::compute(int eflag, int vflag)
     double* comSumForces = &committeeSumForces[0];
     MPI_Bcast(comSumForces, globalNumAtoms, MPI_DOUBLE, 0, MPI_COMM_WORLD);
     maxcdExceeded = interface.averageComDis(committeeSumForces, maxcd);
+    if (update->ntimestep % wricd == 0){
+      interface.writeCommitteeForces(update->ntimestep);}
   }
   else {
     interface.getForces(atom->f);
@@ -132,6 +134,7 @@ void PairNNP::settings(int narg, char **arg)
   comSize = 1;
   calcd = 1;
   maxcd = 0.0;
+  wricd = 1000;
   maxcdExceeded = false;
   resetew = false;
   cflength = 1.0;
@@ -213,6 +216,12 @@ void PairNNP::settings(int narg, char **arg)
         error->all(FLERR,"Illegal pair_style command");
       calcd = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
       iarg += 2;
+    // write to file committee disagreement for each wricd step
+    } else if (strcmp(arg[iarg],"wricd") == 0) {
+      if (iarg+2 > narg)
+        error->all(FLERR,"Illegal pair_style command");
+      wricd = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
+      iarg += 2;
     // committee disagreement threshold
     } else if (strcmp(arg[iarg],"maxcd") == 0) {
       if (iarg+2 > narg)

diff --git a/src/interface/LAMMPS/src/USER-NNP/pair_nnp.h b/src/interface/LAMMPS/src/USER-NNP/pair_nnp.h
@@ -49,6 +49,7 @@ class PairNNP : public Pair {
   int globalNumAtoms;
   int comSize;
   int calcd;
+  int wricd;
   long numExtrapolationWarningsTotal;
   long numExtrapolationWarningsSummary;
   double cflength;

diff --git a/src/libnnpif/LAMMPS/InterfaceLammps.cpp b/src/libnnpif/LAMMPS/InterfaceLammps.cpp
@@ -457,7 +457,7 @@ bool InterfaceLammps::averageComDis(std::vector<double> const& committeeSumForce
         ai->aveComDis = sqrt(ai->aveComDis/(3*(ai->numNeighborsCom+1)));
         if (ai->aveComDis > maxcd){
             maxcdExceeded = true;
-            outfile.open("committee-force.txt", std::ios_base::app);
+            outfile.open("committee.stop", std::ios_base::app);
             outfile << strpr("%i %16.6E %i\n", ai->tag, ai->aveComDis, ai->numNeighborsCom+1);
             outfile.close(); 
         }
@@ -799,4 +799,19 @@ void InterfaceLammps::writeEnergyCommittee() const
     outfile.close();
 
     return; 
+}
+
+void InterfaceLammps::writeCommitteeForces(std::size_t const& timestep)
+{
+    ofstream outfile;
+    outfile.open(strpr("committee.%d", timestep).c_str(), std::ios_base::app);
+    Atom* ai = NULL;
+    for (size_t i = 0; i < structure.atoms.size(); ++i)
+    {
+        ai = &(structure.atoms.at(i));
+        outfile << strpr("%i %16.6E %i\n", ai->tag, ai->aveComDis, ai->numNeighborsCom+1);
+    }
+    outfile.close(); 
+
+    return;
 }
diff --git a/src/libnnpif/LAMMPS/InterfaceLammps.h b/src/libnnpif/LAMMPS/InterfaceLammps.h
@@ -229,6 +229,11 @@ class InterfaceLammps : public Mode
     /** Write committee energies and committee disagreement to file.
      */
     void   writeEnergyCommittee() const;
+    /** Write committee force disagreement to file.
+     *
+     * @param[in] timestep Lammps molecular dynamics timestep.
+     */
+    void    writeCommitteeForces(std::size_t const& timestep);
 
 protected:
     /// Process rank.