ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

Revert a3c6baad4c

Browse Source
This commit is contained in:
Stan Moore
2022-04-29 09:03:44 -06:00
parent c34efcc718
commit 641e769bde
1 changed files with 14 additions and 16 deletions
Download Patch File Download Diff File Expand all files Collapse all files

30
src/KOKKOS/pair_snap_kokkos_impl.h
View File

@ -90,16 +90,15 @@ template<class DeviceType, typename real_type, int vector_length>
void PairSNAPKokkos<DeviceType, real_type, vector_length>::init_style()
{
// Disabled for DEBUGGING on CPU
// if (host_flag) {
// if (lmp->kokkos->nthreads > 1)
// if (comm->me == 0)
// utils::logmesg(lmp,"Pair style snap/kk currently only runs on a single "
// "CPU thread, even if more threads are requested\n");
if (host_flag) {
if (lmp->kokkos->nthreads > 1)
if (comm->me == 0)
utils::logmesg(lmp,"Pair style snap/kk currently only runs on a single "
"CPU thread, even if more threads are requested\n");
// PairSNAP::init_style();
// return;
// }
PairSNAP::init_style();
return;
}
if (force->newton_pair == 0)
error->all(FLERR,"Pair style SNAP requires newton pair on");
@ -141,13 +140,12 @@ struct FindMaxNumNeighs {
template<class DeviceType, typename real_type, int vector_length>
void PairSNAPKokkos<DeviceType, real_type, vector_length>::compute(int eflag_in, int vflag_in)
{
// Disabled for DEBUGGING on CPU
// if (host_flag) {
// atomKK->sync(Host,X_MASK|TYPE_MASK);
// PairSNAP::compute(eflag_in,vflag_in);
// atomKK->modified(Host,F_MASK);
// return;
// }
if (host_flag) {
atomKK->sync(Host,X_MASK|TYPE_MASK);
PairSNAP::compute(eflag_in,vflag_in);
atomKK->modified(Host,F_MASK);
return;
}
eflag = eflag_in;
vflag = vflag_in;