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Should be nall not nghost

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This commit is contained in:
Stan Gerald Moore
2022-04-04 12:08:38 -06:00
parent b4fc86e467
commit f42635a40d
5 changed files with 18 additions and 16 deletions
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1
src/KOKKOS/fix_acks2_reaxff_kokkos.cpp
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@ -205,7 +205,6 @@ void FixACKS2ReaxFFKokkos<DeviceType>::pre_force(int vflag)
type = atomKK->k_type.view<DeviceType>();
mask = atomKK->k_mask.view<DeviceType>();
nlocal = atomKK->nlocal;
nall = atom->nlocal + atom->nghost;
newton_pair = force->newton_pair;
k_params.template sync<DeviceType>();

3
src/KOKKOS/fix_qeq_reaxff_kokkos.cpp
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@ -871,7 +871,8 @@ void FixQEqReaxFFKokkos<DeviceType>::sparse_matvec_kokkos(typename AT::t_ffloat2
}
if (neighflag != FULL) {
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType,TagQEqZeroQGhosts>(atom->nlocal,atom->nghost),*this);
int nall = nlocal + atomKK->nghost;
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType,TagQEqZeroQGhosts>(atom->nlocal,nall),*this);
if (need_dup)
dup_o.reset_except(d_o);

25
src/OPENMP/fix_qeq_reaxff_omp.cpp
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@ -254,8 +254,6 @@ void FixQEqReaxFFOMP::pre_force(int /* vflag */)
{
if (update->ntimestep % nevery) return;
int n = atom->nlocal;
if (reaxff) {
nn = reaxff->list->inum;
ilist = reaxff->list->ilist;
@ -272,7 +270,7 @@ void FixQEqReaxFFOMP::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();
@ -486,6 +484,9 @@ void FixQEqReaxFFOMP::sparse_matvec(sparse_matrix *A, double *x, double *b)
int i, j, itr_j;
int ii;
int nthreads = comm->nthreads;
int nlocal = atom->nlocal;
int nall = atom->nlocal + atom->nghost;
#if defined(_OPENMP)
int tid = omp_get_thread_num();
#else
@ -503,14 +504,14 @@ void FixQEqReaxFFOMP::sparse_matvec(sparse_matrix *A, double *x, double *b)
#if defined(_OPENMP)
#pragma omp for schedule(dynamic,50)
#endif
for (i = atom->nlocal; i < atom->nghost; ++i) {
for (i = nlocal; i < nall; ++i) {
if (atom->mask[i] & groupbit) b[i] = 0;
}
#if defined(_OPENMP)
#pragma omp for schedule(dynamic,50)
#endif
for (i = 0; i < atom->nghost; ++i)
for (i = 0; i < nall; ++i)
for (int t=0; t<nthreads; t++) b_temp[t][i] = 0.0;
// Wait for b accumulated and b_temp zeroed.
@ -535,7 +536,7 @@ void FixQEqReaxFFOMP::sparse_matvec(sparse_matrix *A, double *x, double *b)
#pragma omp barrier
#pragma omp for schedule(dynamic,50)
#endif
for (i = 0; i < atom->nghost; ++i)
for (i = 0; i < nall; ++i)
for (int t = 0; t < nthreads; ++t) b[i] += b_temp[t][i];
} //end omp parallel
@ -835,7 +836,7 @@ void FixQEqReaxFFOMP::dual_sparse_matvec(sparse_matrix *A, double *x1, double *x
#if defined(_OPENMP)
#pragma omp for schedule(dynamic,50)
#endif
for (i = atom->nlocal; i < atom->nghost; ++i) {
for (i = nlocal; i < nall; ++i) {
if (atom->mask[i] & groupbit) {
indxI = 2 * i;
b[indxI] = 0;
@ -846,7 +847,7 @@ void FixQEqReaxFFOMP::dual_sparse_matvec(sparse_matrix *A, double *x1, double *x
#if defined(_OPENMP)
#pragma omp for schedule(dynamic,50)
#endif
for (i = 0; i < atom->nghost; ++i) {
for (i = 0; i < nall; ++i) {
indxI = 2 * i;
for (int t=0; t<nthreads; t++) {
b_temp[t][indxI] = 0.0;
@ -880,7 +881,7 @@ void FixQEqReaxFFOMP::dual_sparse_matvec(sparse_matrix *A, double *x1, double *x
#pragma omp barrier
#pragma omp for schedule(dynamic,50)
#endif
for (i = 0; i < atom->nghost; ++i) {
for (i = 0; i < nall; ++i) {
indxI = 2 * i;
for (int t = 0; t < nthreads; ++t) {
b[indxI] += b_temp[t][indxI];
@ -925,7 +926,7 @@ void FixQEqReaxFFOMP::dual_sparse_matvec(sparse_matrix *A, double *x, double *b)
#if defined(_OPENMP)
#pragma omp for schedule(dynamic,50)
#endif
for (i = atom->nlocal; i < atom->nghost; ++i) {
for (i = nlocal; i < nall; ++i) {
if (atom->mask[i] & groupbit) {
indxI = 2 * i;
b[indxI] = 0;
@ -936,7 +937,7 @@ void FixQEqReaxFFOMP::dual_sparse_matvec(sparse_matrix *A, double *x, double *b)
#if defined(_OPENMP)
#pragma omp for schedule(dynamic,50)
#endif
for (i = 0; i < atom->nghost; ++i) {
for (i = 0; i < nall; ++i) {
indxI = 2 * i;
for (int t=0; t<nthreads; t++) {
b_temp[t][indxI] = 0.0;
@ -970,7 +971,7 @@ void FixQEqReaxFFOMP::dual_sparse_matvec(sparse_matrix *A, double *x, double *b)
#pragma omp barrier
#pragma omp for schedule(dynamic,50)
#endif
for (i = 0; i < atom->nghost; ++i) {
for (i = 0; i < nall; ++i) {
indxI = 2 * i;
for (int t = 0; t < nthreads; ++t) {
b[indxI] += b_temp[t][indxI];

2
src/REAXFF/fix_acks2_reaxff.cpp
View File

@ -624,7 +624,7 @@ void FixACKS2ReaxFF::sparse_matvec_acks2(sparse_matrix *H, sparse_matrix *X, dou
}
}
for (i = atom->nlocal; i < atom->nghost; ++i) {
for (i = atom->nlocal; i < NN; ++i) {
if (atom->mask[i] & groupbit) {
b[i] = 0;
b[NN + i] = 0;

3
src/REAXFF/fix_qeq_reaxff.cpp
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@ -786,7 +786,8 @@ void FixQEqReaxFF::sparse_matvec(sparse_matrix *A, double *x, double *b)
b[i] = eta[atom->type[i]] * x[i];
}
for (i = atom->nlocal; i < atom->nghost; ++i)
int nall = atom->nlocal + atom->nghost;
for (i = atom->nlocal; i < nall; ++i)
b[i] = 0;
for (ii = 0; ii < nn; ++ii) {