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avoid incorrect results with ghostneigh_flag on by skipping contributions from non-local i atoms

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This commit is contained in:
Axel Kohlmeyer
2022-09-24 21:09:27 -04:00
parent 0ed0d757ec
commit ebf69f2e79
1 changed files with 13 additions and 9 deletions
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22
src/ML-IAP/mliap_unified.cpp
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@ -244,7 +244,7 @@ MLIAPBuildUnified_t LAMMPS_NS::build_unified(char *unified_fname, MLIAPData *dat
void LAMMPS_NS::update_pair_energy(MLIAPData *data, double *eij)
{
double e_total = 0;
double e_total = 0.0;
const auto nlistatoms = data->nlistatoms;
for (int ii = 0; ii < nlistatoms; ii++) data->eatoms[ii] = 0;
@ -252,7 +252,7 @@ void LAMMPS_NS::update_pair_energy(MLIAPData *data, double *eij)
int i = data->pair_i[ii];
double e = 0.5 * eij[ii];
// TODO: the if avoids memory corruption with ghostneigh_flag = 1,
// must not count any contribution where i is not a local atom
if (i < nlistatoms) {
data->eatoms[i] += e;
e_total += e;
@ -267,20 +267,24 @@ void LAMMPS_NS::update_pair_energy(MLIAPData *data, double *eij)
void LAMMPS_NS::update_pair_forces(MLIAPData *data, double *fij)
{
const auto nlistatoms = data->nlistatoms;
double **f = data->f;
for (int ii = 0; ii < data->npairs; ii++) {
int ii3 = ii * 3;
int i = data->pair_i[ii];
int j = data->jatoms[ii];
f[i][0] += fij[ii3];
f[i][1] += fij[ii3 + 1];
f[i][2] += fij[ii3 + 2];
f[j][0] -= fij[ii3];
f[j][1] -= fij[ii3 + 1];
f[j][2] -= fij[ii3 + 2];
// must not count any contribution where i is not a local atom
if (i < nlistatoms) {
f[i][0] += fij[ii3];
f[i][1] += fij[ii3 + 1];
f[i][2] += fij[ii3 + 2];
f[j][0] -= fij[ii3];
f[j][1] -= fij[ii3 + 1];
f[j][2] -= fij[ii3 + 2];
if (data->vflag) data->pairmliap->v_tally(i, j, &fij[ii3], data->rij[ii]);
if (data->vflag) data->pairmliap->v_tally(i, j, &fij[ii3], data->rij[ii]);
}
}
}