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remove dead code and protect from neighbor list with special neighbors

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this addresses most of issue #4639
This commit is contained in:
Axel Kohlmeyer
2025-06-27 23:25:15 -04:00
parent c279d194dc
commit 3ffe858a8b
1 changed files with 6 additions and 26 deletions
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32
src/ML-IAP/mliap_descriptor_ace.cpp
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@ -175,7 +175,6 @@ void MLIAPDescriptorACE::compute_forces(class MLIAPData *data)
{ {
double fij[3]; double fij[3];
double **f = atom->f; double **f = atom->f;
int ij = 0;
int max_jnum = -1; int max_jnum = -1;
int nei = 0; int nei = 0;
@ -206,14 +205,7 @@ void MLIAPDescriptorACE::compute_forces(class MLIAPData *data)
acemlimpl->ace->resize_neighbours_cache(jnum); acemlimpl->ace->resize_neighbours_cache(jnum);
acemlimpl->ace->compute_atom(i, atom->x, atom->type, data->numneighs[ii], acemlimpl->ace->compute_atom(i, atom->x, atom->type, data->numneighs[ii],
data->lmp_firstneigh[ii]); data->lmp_firstneigh[ii]);
int ij0 = ij;
int ninside = 0;
for (int jj = 0; jj < jnum; jj++) {
ninside++;
ij++;
}
ij = ij0;
const int *const jlist = data->lmp_firstneigh[ii]; const int *const jlist = data->lmp_firstneigh[ii];
double **x = atom->x; double **x = atom->x;
const double xtmp = x[i][0]; const double xtmp = x[i][0];
@ -221,7 +213,7 @@ void MLIAPDescriptorACE::compute_forces(class MLIAPData *data)
const double ztmp = x[i][2]; const double ztmp = x[i][2];
for (int jj = 0; jj < jnum; jj++) { for (int jj = 0; jj < jnum; jj++) {
const int j = jlist[jj]; const int j = jlist[jj] & NEIGMASK;
for (int idim = 0; idim < 3; idim++) { fij[idim] = 0.0; } for (int idim = 0; idim < 3; idim++) { fij[idim] = 0.0; }
for (int iicoeff = 0; iicoeff < ndescriptors; iicoeff++) { for (int iicoeff = 0; iicoeff < ndescriptors; iicoeff++) {
DOUBLE_TYPE fx_dB = DOUBLE_TYPE fx_dB =
@ -246,7 +238,6 @@ void MLIAPDescriptorACE::compute_forces(class MLIAPData *data)
const double delz = x[j][2] - ztmp; const double delz = x[j][2] - ztmp;
double rij_tmp[3] = {delx, dely, delz}; double rij_tmp[3] = {delx, dely, delz};
if (data->vflag) data->pairmliap->v_tally(i, j, fij, rij_tmp); if (data->vflag) data->pairmliap->v_tally(i, j, fij, rij_tmp);
ij++;
} }
} }
} }
@ -257,8 +248,6 @@ void MLIAPDescriptorACE::compute_forces(class MLIAPData *data)
void MLIAPDescriptorACE::compute_force_gradients(class MLIAPData *data) void MLIAPDescriptorACE::compute_force_gradients(class MLIAPData *data)
{ {
int ij = 0;
int max_jnum = -1; int max_jnum = -1;
int nei = 0; int nei = 0;
int jtmp = 0; int jtmp = 0;
@ -290,7 +279,7 @@ void MLIAPDescriptorACE::compute_force_gradients(class MLIAPData *data)
acemlimpl->ace->compute_atom(i, atom->x, atom->type, data->numneighs[ii], acemlimpl->ace->compute_atom(i, atom->x, atom->type, data->numneighs[ii],
data->lmp_firstneigh[ii]); data->lmp_firstneigh[ii]);
for (int jj = 0; jj < jnum; jj++) { for (int jj = 0; jj < jnum; jj++) {
const int j = jlist[jj]; const int j = jlist[jj] & NEIGHMASK;
for (int inz = 0; inz < data->gamma_nnz; inz++) { for (int inz = 0; inz < data->gamma_nnz; inz++) {
const int l = data->gamma_row_index[ii][inz]; const int l = data->gamma_row_index[ii][inz];
const int k = data->gamma_col_index[ii][inz]; const int k = data->gamma_col_index[ii][inz];
@ -304,7 +293,6 @@ void MLIAPDescriptorACE::compute_force_gradients(class MLIAPData *data)
data->gradforce[j][l + data->yoffset] -= data->gamma[ii][inz] * fy_dB; data->gradforce[j][l + data->yoffset] -= data->gamma[ii][inz] * fy_dB;
data->gradforce[j][l + data->zoffset] -= data->gamma[ii][inz] * fz_dB; data->gradforce[j][l + data->zoffset] -= data->gamma[ii][inz] * fz_dB;
} }
ij++;
} }
} }
} }
@ -315,7 +303,6 @@ void MLIAPDescriptorACE::compute_force_gradients(class MLIAPData *data)
void MLIAPDescriptorACE::compute_descriptor_gradients(class MLIAPData *data) void MLIAPDescriptorACE::compute_descriptor_gradients(class MLIAPData *data)
{ {
int ij = 0;
int max_jnum = -1; int max_jnum = -1;
int nei = 0; int nei = 0;
int jtmp = 0; int jtmp = 0;
@ -344,25 +331,18 @@ void MLIAPDescriptorACE::compute_descriptor_gradients(class MLIAPData *data)
acemlimpl->ace->resize_neighbours_cache(jnum); acemlimpl->ace->resize_neighbours_cache(jnum);
acemlimpl->ace->compute_atom(i, atom->x, atom->type, data->numneighs[ii], acemlimpl->ace->compute_atom(i, atom->x, atom->type, data->numneighs[ii],
data->lmp_firstneigh[ii]); data->lmp_firstneigh[ii]);
int ij0 = ij;
int ninside = 0;
for (int jj = 0; jj < jnum; jj++) {
ninside++;
ij++;
}
ij = ij0; // TODO: should this loop really store with index jj and not j = jlist[jj] & NEIGHMASK;
for (int jj = 0; jj < data->numneighs[ii]; jj++) { for (int jj = 0; jj < data->numneighs[ii]; jj++) {
for (int iicoeff = 0; iicoeff < ndescriptors; iicoeff++) { for (int iicoeff = 0; iicoeff < ndescriptors; iicoeff++) {
DOUBLE_TYPE fx_dB = acemlimpl->ace->neighbours_dB(iicoeff, jj, 0); DOUBLE_TYPE fx_dB = acemlimpl->ace->neighbours_dB(iicoeff, jj, 0);
DOUBLE_TYPE fy_dB = acemlimpl->ace->neighbours_dB(iicoeff, jj, 1); DOUBLE_TYPE fy_dB = acemlimpl->ace->neighbours_dB(iicoeff, jj, 1);
DOUBLE_TYPE fz_dB = acemlimpl->ace->neighbours_dB(iicoeff, jj, 2); DOUBLE_TYPE fz_dB = acemlimpl->ace->neighbours_dB(iicoeff, jj, 2);
// Accumulate dB_k^i/dRi, dB_k^i/dRj // Accumulate dB_k^i/dRi, dB_k^i/dRj
data->graddesc[ij][iicoeff][0] = fx_dB; data->graddesc[jj][iicoeff][0] = fx_dB;
data->graddesc[ij][iicoeff][1] = fy_dB; data->graddesc[jj][iicoeff][1] = fy_dB;
data->graddesc[ij][iicoeff][2] = fz_dB; data->graddesc[jj][iicoeff][2] = fz_dB;
} }
ij++;
} }
} }
} }