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Add hoomd v4 single point energy raw and log files (#264)
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@CalCraven
CalCraven authored May 20, 2024
1 parent 5d53c91 commit 8d505f4
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2 changes: 2 additions & 0 deletions ...ibility_project/spe_subproject/workspace/2133a6ccb1c0a7dfaa59c74b09df8a44/log-spe-raw.txt
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pair_LJ pair_LJ_tail bond_Harmonic angle_Harmonic dihedral_OPLS potential_energy
537737.484000041 -181.107803669136 5.53819893825059e-07 6.68619961920037e-06 2.92194221925724e-09 537737.484007284
2 changes: 2 additions & 0 deletions ...oducibility_project/spe_subproject/workspace/2133a6ccb1c0a7dfaa59c74b09df8a44/log-spe.txt
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potential_energy tot_vdw_energy tail_energy short_range_electrostatics long_range_electrostatics tot_pair_energy bonds_energy angles_energy dihedrals_energy tot_bonded_energy tot_electrostatics intramolecular_energy intermolecular_energy
537737.484007284 537737.484000041 -181.107803669136 0 0 537737.484000041 5.53819893825059e-07 6.68619961920037e-06 2.92194221925724e-09 7.24294145524469e-06 0 0 0
2 changes: 2 additions & 0 deletions ...ibility_project/spe_subproject/workspace/547c59c634af329f2a24f5ad2998421a/log-spe-raw.txt
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pair_LJ pair_LJ_tail bond_Harmonic angle_Harmonic dihedral_OPLS potential_energy
388939.009526006 -250.558686917935 1.53615277086747e-22 2.88255557109613e-10 0 388939.009526007
2 changes: 2 additions & 0 deletions ...oducibility_project/spe_subproject/workspace/547c59c634af329f2a24f5ad2998421a/log-spe.txt
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potential_energy tot_vdw_energy tail_energy short_range_electrostatics long_range_electrostatics tot_pair_energy bonds_energy angles_energy dihedrals_energy tot_bonded_energy tot_electrostatics intramolecular_energy intermolecular_energy
388939.009526007 388939.009526006 -250.558686917935 0 0 388939.009526006 1.53615277086747e-22 2.88255557109613e-10 0 2.88255557109767e-10 0 0 0
2 changes: 2 additions & 0 deletions ...ibility_project/spe_subproject/workspace/90c2d76b18753ac06172788dc32f35d6/log-spe-raw.txt
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pair_LJ pair_LJ_tail pair_Ewald pppm_Coulomb special_pair_LJ special_pair_Coulomb bond_Harmonic angle_Harmonic dihedral_OPLS potential_energy
19363.9493078645 -417.875752330603 2307.3432211009 16059.7907382132 44.3213624364397 -14791.66696853 5.96524545191986e-05 7233.27051100042 1192.63049177032 31409.6386935969
2 changes: 2 additions & 0 deletions ...oducibility_project/spe_subproject/workspace/90c2d76b18753ac06172788dc32f35d6/log-spe.txt
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potential_energy tot_vdw_energy tail_energy short_range_electrostatics long_range_electrostatics tot_pair_energy bonds_energy angles_energy dihedrals_energy tot_bonded_energy tot_electrostatics intramolecular_energy intermolecular_energy
31409.6386935969 19408.2706703009 -417.875752330603 2307.3432211009 1268.1237696832 22983.737661085 5.96524545191986e-05 7233.27051100042 1192.63049177032 8425.90106242319 3575.4669907841 0 0
2 changes: 2 additions & 0 deletions ...ibility_project/spe_subproject/workspace/a05fa90049836bafee625b96db944eaa/log-spe-raw.txt
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pair_LJ pair_LJ_tail potential_energy
536736.470216156 -128.229542383854 536736.470216157
2 changes: 2 additions & 0 deletions ...oducibility_project/spe_subproject/workspace/a05fa90049836bafee625b96db944eaa/log-spe.txt
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potential_energy tot_vdw_energy tail_energy short_range_electrostatics long_range_electrostatics tot_pair_energy bonds_energy angles_energy dihedrals_energy tot_bonded_energy tot_electrostatics intramolecular_energy intermolecular_energy
536736.470216157 536736.470216156 -128.229542383854 0 0 536736.470216156 0 0 0 0 0 0 0
2 changes: 2 additions & 0 deletions ...ibility_project/spe_subproject/workspace/d5bbd8bc1695c3b88fc5e1a49ccbc3c4/log-spe-raw.txt
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pair_LJ pair_LJ_tail pair_Ewald pppm_Coulomb potential_energy
76663.7606760111 -275.65118284735 -18732.0788230695 -755.208659586083 57176.4729980335
2 changes: 2 additions & 0 deletions ...oducibility_project/spe_subproject/workspace/d5bbd8bc1695c3b88fc5e1a49ccbc3c4/log-spe.txt
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potential_energy tot_vdw_energy tail_energy short_range_electrostatics long_range_electrostatics tot_pair_energy bonds_energy angles_energy dihedrals_energy tot_bonded_energy tot_electrostatics intramolecular_energy intermolecular_energy
57176.4729980335 76663.7606760111 -275.65118284735 -18732.0788230695 -755.208659586083 57176.4731933555 0 0 0 0 -19487.2874826556 0 0

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