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Fix issues in ReaxFF QEq and ACKS2

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This commit is contained in:
Stan Gerald Moore
2022-04-04 10:24:54 -06:00
parent db00b49a50
commit b4fc86e467
9 changed files with 51 additions and 79 deletions
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32
src/REAXFF/fix_acks2_reaxff.cpp
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@ -306,7 +306,7 @@ void FixACKS2ReaxFF::init_storage()
{
if (efield) get_chi_field();
for (int ii = 0; ii < NN; ii++) {
for (int ii = 0; ii < nn; ii++) {
int i = ilist[ii];
if (atom->mask[i] & groupbit) {
b_s[i] = -chi[atom->type[i]];
@ -329,17 +329,15 @@ void FixACKS2ReaxFF::pre_force(int /*vflag*/)
{
if (update->ntimestep % nevery) return;
int n = atom->nlocal;
NN = atom->nlocal + atom->nghost;
if (reaxff) {
nn = reaxff->list->inum;
NN = reaxff->list->inum + reaxff->list->gnum;
ilist = reaxff->list->ilist;
numneigh = reaxff->list->numneigh;
firstneigh = reaxff->list->firstneigh;
} else {
nn = list->inum;
NN = list->inum + list->gnum;
ilist = list->ilist;
numneigh = list->numneigh;
firstneigh = list->firstneigh;
@ -349,7 +347,7 @@ void FixACKS2ReaxFF::pre_force(int /*vflag*/)
// need to be atom->nmax in length
if (atom->nmax > nmax) reallocate_storage();
if (n > n_cap*DANGER_ZONE || m_fill > m_cap*DANGER_ZONE)
if (atom->nlocal > n_cap*DANGER_ZONE || m_fill > m_cap*DANGER_ZONE)
reallocate_matrix();
if (efield) get_chi_field();
@ -626,8 +624,7 @@ void FixACKS2ReaxFF::sparse_matvec_acks2(sparse_matrix *H, sparse_matrix *X, dou
}
}
for (ii = nn; ii < NN; ++ii) {
i = ilist[ii];
for (i = atom->nlocal; i < atom->nghost; ++i) {
if (atom->mask[i] & groupbit) {
b[i] = 0;
b[NN + i] = 0;
@ -680,6 +677,8 @@ void FixACKS2ReaxFF::calculate_Q()
i = ilist[ii];
if (atom->mask[i] & groupbit) {
atom->q[i] = s[i];
/* backup s */
for (k = nprev-1; k > 0; --k) {
s_hist[i][k] = s_hist[i][k-1];
@ -698,14 +697,8 @@ void FixACKS2ReaxFF::calculate_Q()
}
}
pack_flag = 2;
comm->forward_comm(this); //Dist_vector(s);
for (int ii = 0; ii < NN; ++ii) {
i = ilist[ii];
if (atom->mask[i] & groupbit)
atom->q[i] = s[i];
}
pack_flag = 4;
comm->forward_comm(this); //Dist_vector(q);
}
/* ---------------------------------------------------------------------- */
@ -733,6 +726,11 @@ int FixACKS2ReaxFF::pack_forward_comm(int n, int *list, double *buf,
buf[m++] = q_hat[j];
buf[m++] = q_hat[NN+j];
}
} else if (pack_flag == 4) {
for(int i = 0; i < n; i++) {
int j = list[i];
buf[m++] = atom->q[j];
}
}
return m;
}
@ -761,6 +759,10 @@ void FixACKS2ReaxFF::unpack_forward_comm(int n, int first, double *buf)
q_hat[i] = buf[m++];
q_hat[NN+i] = buf[m++];
}
} else if (pack_flag == 4) {
for(i = first; i < last; i++) {
atom->q[i] = buf[m++];
}
}
}