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lmp: forward errors to error->one instead of error->all #2539

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Merged
wanghan-iapcm merged 1 commit into from
May 19, 2023
Merged

lmp: forward errors to error->one instead of error->all #2539

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9 changes: 6 additions & 3 deletions source/lmp/compute_deeptensor_atom.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -32,8 +32,11 @@ ComputeDeeptensorAtom::ComputeDeeptensorAtom(LAMMPS *lmp, int narg, char **arg)

// initialize deeptensor
int gpu_rank = dp.get_node_rank();
std::string model_file_content = dp.get_file_content(model_file);
dt.init(model_file, gpu_rank);
try {
dt.init(model_file, gpu_rank);
} catch (deepmd_compat::deepmd_exception &e) {
error->one(FLERR, e.what());
}
sel_types = dt.sel_types();
std::sort(sel_types.begin(), sel_types.end());

Expand Down Expand Up @@ -128,7 +131,7 @@ void ComputeDeeptensorAtom::compute_peratom() {
dt.compute(gtensor, force, virial, atensor, avirial, dcoord, dtype, dbox,
nghost, lmp_list);
} catch (deepmd_compat::deepmd_exception &e) {
error->all(FLERR, e.what());
error->one(FLERR, e.what());
}

// store the result in tensor
Expand Down
22 changes: 17 additions & 5 deletions source/lmp/fix_dplr.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -102,8 +102,12 @@ FixDPLR::FixDPLR(LAMMPS *lmp, int narg, char **arg)

// dpt.init(model);
// dtm.init("frozen_model.pb");
dpt.init(model, 0, "dipole_charge");
dtm.init(model, 0, "dipole_charge");
try {
dpt.init(model, 0, "dipole_charge");
dtm.init(model, 0, "dipole_charge");
} catch (deepmd_compat::deepmd_exception &e) {
error->one(FLERR, e.what());
}

sel_type = dpt.sel_types();
sort(sel_type.begin(), sel_type.end());
Expand Down Expand Up @@ -271,7 +275,11 @@ void FixDPLR::pre_force(int vflag) {
// declear output
vector<FLOAT_PREC> tensor;
// compute
dpt.compute(tensor, dcoord, dtype, dbox, nghost, lmp_list);
try {
dpt.compute(tensor, dcoord, dtype, dbox, nghost, lmp_list);
} catch (deepmd_compat::deepmd_exception &e) {
error->one(FLERR, e.what());
}
// cout << "tensor of size " << tensor.size() << endl;
// cout << "nghost " << nghost << endl;
// cout << "nall " << dtype.size() << endl;
Expand Down Expand Up @@ -434,8 +442,12 @@ void FixDPLR::post_force(int vflag) {
// output vects
vector<FLOAT_PREC> dfcorr, dvcorr;
// compute
dtm.compute(dfcorr, dvcorr, dcoord, dtype, dbox, valid_pairs, dfele, nghost,
lmp_list);
try {
dtm.compute(dfcorr, dvcorr, dcoord, dtype, dbox, valid_pairs, dfele, nghost,
lmp_list);
} catch (deepmd_compat::deepmd_exception &e) {
error->one(FLERR, e.what());
}
assert(dfcorr.size() == dcoord.size());
assert(dfcorr.size() == nall * 3);
// backward communication of fcorr
Expand Down
12 changes: 6 additions & 6 deletions source/lmp/pair_deepmd.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -501,7 +501,7 @@ void PairDeepMD::compute(int eflag, int vflag) {
deep_pot.compute(dener, dforce, dvirial, dcoord, dtype, dbox,
nghost, lmp_list, ago, fparam, daparam);
} catch (deepmd_compat::deepmd_exception &e) {
error->all(FLERR, e.what());
error->one(FLERR, e.what());
}
} else {
dforce.resize((extend_inum + extend_nghost) * 3);
Expand All @@ -510,7 +510,7 @@ void PairDeepMD::compute(int eflag, int vflag) {
extend_dtype, dbox, extend_nghost, extend_lmp_list,
ago, fparam, daparam);
} catch (deepmd_compat::deepmd_exception &e) {
error->all(FLERR, e.what());
error->one(FLERR, e.what());
}
}
}
Expand All @@ -524,7 +524,7 @@ void PairDeepMD::compute(int eflag, int vflag) {
dtype, dbox, nghost, lmp_list, ago, fparam,
daparam);
} catch (deepmd_compat::deepmd_exception &e) {
error->all(FLERR, e.what());
error->one(FLERR, e.what());
}
} else {
dforce.resize((extend_inum + extend_nghost) * 3);
Expand All @@ -533,7 +533,7 @@ void PairDeepMD::compute(int eflag, int vflag) {
extend_dtype, dbox, extend_nghost, extend_lmp_list,
ago, fparam, daparam);
} catch (deepmd_compat::deepmd_exception &e) {
error->all(FLERR, e.what());
error->one(FLERR, e.what());
}
}
if (eflag_atom) {
Expand Down Expand Up @@ -574,7 +574,7 @@ void PairDeepMD::compute(int eflag, int vflag) {
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->all(FLERR, e.what());
error->one(FLERR, e.what());
}
// deep_pot_model_devi.compute_avg (dener, all_energy);
// deep_pot_model_devi.compute_avg (dforce, all_force);
Expand Down Expand Up @@ -720,7 +720,7 @@ void PairDeepMD::compute(int eflag, int vflag) {
try {
deep_pot.compute(dener, dforce, dvirial, dcoord, dtype, dbox);
} catch (deepmd_compat::deepmd_exception &e) {
error->all(FLERR, e.what());
error->one(FLERR, e.what());
}
} else {
error->all(FLERR, "Serial version does not support model devi");
Expand Down