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fix(lmp): call model deviation interface without atomic properties when they are not requested #4012

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merged 2 commits into from
Jul 24, 2024
Merged

fix(lmp): call model deviation interface without atomic properties when they are not requested #4012

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fix(lmp): call model deviation interface without atomic properties wh…
njzjz Jul 24, 2024
75120b2
Merge branch 'devel' into lmp-atomic-model-devi
njzjz Jul 24, 2024
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27 changes: 19 additions & 8 deletions source/lmp/pair_deepmd.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -662,12 +662,23 @@
vector<double> all_energy;
vector<vector<double>> all_atom_energy;
vector<vector<double>> all_atom_virial;
try {
deep_pot_model_devi.compute(
all_energy, all_force, all_virial, all_atom_energy, all_atom_virial,
dcoord, dtype, dbox, nghost, lmp_list, ago, fparam, daparam);
} catch (deepmd_compat::deepmd_exception &e) {
error->one(FLERR, e.what());
if (!(eflag_atom || cvflag_atom)) {
try {
deep_pot_model_devi.compute(all_energy, all_force, all_virial, dcoord,
dtype, dbox, nghost, lmp_list, ago,
fparam, daparam);
} catch (deepmd_compat::deepmd_exception &e) {
error->one(FLERR, e.what());

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source/lmp/pair_deepmd.cpp#L670-L671 

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}
} else {
try {
deep_pot_model_devi.compute(all_energy, all_force, all_virial,
all_atom_energy, all_atom_virial, dcoord,
dtype, dbox, nghost, lmp_list, ago,
fparam, daparam);
} catch (deepmd_compat::deepmd_exception &e) {
error->one(FLERR, e.what());

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source/lmp/pair_deepmd.cpp#L679-L680 

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}
}
// deep_pot_model_devi.compute_avg (dener, all_energy);
// deep_pot_model_devi.compute_avg (dforce, all_force);
Expand All @@ -677,9 +688,8 @@
dener = all_energy[0];
dforce = all_force[0];
dvirial = all_virial[0];
deatom = all_atom_energy[0];
dvatom = all_atom_virial[0];
if (eflag_atom) {
deatom = all_atom_energy[0];

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source/lmp/pair_deepmd.cpp#L692 

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for (int ii = 0; ii < nlocal; ++ii) {
eatom[ii] += scale[1][1] * deatom[ii] * ener_unit_cvt_factor;
}
Expand All @@ -688,6 +698,7 @@
// interface the atomic virial computed by DeepMD
// with the one used in centroid atoms
if (cvflag_atom) {
dvatom = all_atom_virial[0];
for (int ii = 0; ii < nall; ++ii) {
// vatom[ii][0] += 1.0 * dvatom[9*ii+0];
// vatom[ii][1] += 1.0 * dvatom[9*ii+4];
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