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lmp: improve error message when compute/fix is not found #3801

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Merged
njzjz merged 3 commits into from
May 23, 2024
Merged

lmp: improve error message when compute/fix is not found #3801

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0a8b228
lmp: improve error message when compute/fix is not found
njzjz May 21, 2024
3bce171
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot] May 21, 2024
2a1be58
Merge branch 'devel' into njzjz-patch-33
wanghan-iapcm May 23, 2024
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16 changes: 12 additions & 4 deletions source/lmp/pair_deepmd.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -219,7 +219,9 @@ void PairDeepMD::make_fparam_from_compute(vector<double> &fparam) {
int icompute = modify->find_compute(compute_fparam_id);
Compute *compute = modify->compute[icompute];

assert(compute);
if (!compute) {
error->all(FLERR, "compute id is not found: " + compute_fparam_id);
}
fparam.resize(dim_fparam);

if (dim_fparam == 1) {
Expand All @@ -246,7 +248,9 @@ void PairDeepMD::make_aparam_from_compute(vector<double> &aparam) {
int icompute = modify->find_compute(compute_aparam_id);
Compute *compute = modify->compute[icompute];

assert(compute);
if (!compute) {
error->all(FLERR, "compute id is not found: " + compute_aparam_id);
}
int nlocal = atom->nlocal;
aparam.resize(static_cast<size_t>(dim_aparam) * nlocal);

Expand Down Expand Up @@ -277,7 +281,9 @@ void PairDeepMD::make_ttm_fparam(vector<double> &fparam) {
ttm_fix = dynamic_cast<FixTTMDP *>(modify->fix[ii]);
}
}
assert(ttm_fix);
if (!ttm_fix) {
error->all(FLERR, "fix ttm id is not found: " + ttm_fix_id);
}

fparam.resize(dim_fparam);

Expand Down Expand Up @@ -316,7 +322,9 @@ void PairDeepMD::make_ttm_aparam(vector<double> &daparam) {
ttm_fix = dynamic_cast<FixTTMDP *>(modify->fix[ii]);
}
}
assert(ttm_fix);
if (!ttm_fix) {
error->all(FLERR, "fix ttm id is not found: " + ttm_fix_id);
}
// modify
double **x = atom->x;
int *mask = atom->mask;
Expand Down