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Merge pull request #4074 from bathmatt/bounds-mliap

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fixed bounds of loops in ML-IAP
This commit is contained in:
Axel Kohlmeyer
2024-02-19 12:45:30 -05:00
committed by GitHub
parent 49ece2af25 804ad0aec2
commit e299e4967d
1 changed files with 9 additions and 7 deletions
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16
src/KOKKOS/mliap_data_kokkos.cpp
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@ -72,7 +72,6 @@ void MLIAPDataKokkos<DeviceType>::generate_neighdata(class NeighList *list_in, i
list = list_in;
// grow nmax gradforce array if necessary
if (atom->nmax > nmax) {
nmax = atom->nmax;
if (gradgradflag > -1){
@ -149,13 +148,13 @@ void MLIAPDataKokkos<DeviceType>::generate_neighdata(class NeighList *list_in, i
auto type = atomKK->k_type.view<DeviceType>();
auto map=k_pairmliap->k_map.template view<DeviceType>();
Kokkos::parallel_scan(nlistatoms, KOKKOS_LAMBDA (int ii, int &update, const bool final) {
Kokkos::parallel_scan(natomneigh, KOKKOS_LAMBDA (int ii, int &update, const bool final) {
if (final)
d_ij(ii) = update;
update += d_numneighs(ii);
});
Kokkos::parallel_for(nlistatoms, KOKKOS_LAMBDA (int ii) {
Kokkos::parallel_for(natomneigh, KOKKOS_LAMBDA (int ii) {
int ij = d_ij(ii);
const int i = d_ilist[ii];
const double xtmp = x(i, 0);
@ -186,10 +185,12 @@ void MLIAPDataKokkos<DeviceType>::generate_neighdata(class NeighList *list_in, i
d_iatoms[ii] = i;
d_ielems[ii] = ielem;
});
Kokkos::parallel_for(nmax, KOKKOS_LAMBDA (int i) {
const int itype = type(i);
d_elems(i) = map(itype);
});
modified(execution_space, NUMNEIGHS_MASK | IATOMS_MASK | IELEMS_MASK | ELEMS_MASK | JATOMS_MASK | PAIR_I_MASK | JELEMS_MASK | RIJ_MASK | IJ_MASK );
eflag = eflag_in;
vflag = vflag_in;
@ -203,9 +204,10 @@ void MLIAPDataKokkos<DeviceType>::grow_neigharrays() {
f = atom->f;
f_device = atomKK->k_f.view<DeviceType>().data();
// grow neighbor arrays if necessary
if (natomneigh_max < nlistatoms) {
natomneigh_max = nlistatoms;
natomneigh = list->inum;
if (list->ghost == 1) natomneigh += list->gnum;
if (natomneigh_max < natomneigh) {
natomneigh_max = natomneigh;
memoryKK->destroy_kokkos(k_iatoms,iatoms);
memoryKK->create_kokkos(k_iatoms, iatoms, natomneigh_max, "mliap_data:iatoms");
@ -227,7 +229,7 @@ void MLIAPDataKokkos<DeviceType>::grow_neigharrays() {
auto d_cutsq=k_pairmliap->k_cutsq.template view<DeviceType>();
auto h_cutsq=k_pairmliap->k_cutsq.template view<LMPHostType>();
auto d_numneighs = k_numneighs.template view<DeviceType>();
Kokkos::parallel_reduce(nlistatoms, KOKKOS_LAMBDA (int ii, int &contrib) {
Kokkos::parallel_reduce(natomneigh, KOKKOS_LAMBDA (int ii, int &contrib) {
const int i = d_ilist[ii];
int count=0;
const double xtmp = x(i, 0);