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Rely on auto_sync in verlet setup

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This commit is contained in:
Stan Moore
2021-08-26 14:54:48 -06:00
parent ddbb8f1aa6
commit f63d0202be
1 changed files with 11 additions and 43 deletions
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54
src/KOKKOS/verlet_kokkos.cpp
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@ -92,40 +92,22 @@ void VerletKokkos::setup(int flag)
// acquire ghosts
// build neighbor lists
atomKK->sync(Host,ALL_MASK);
atomKK->modified(Host,ALL_MASK);
lmp->kokkos->auto_sync = 1;
atomKK->setup();
atom->setup();
modify->setup_pre_exchange();
// debug
atomKK->sync(Host,ALL_MASK);
atomKK->modified(Host,ALL_MASK);
if (triclinic) domain->x2lamda(atomKK->nlocal);
if (triclinic) domain->x2lamda(atom->nlocal);
domain->pbc();
atomKK->sync(Host,ALL_MASK);
domain->reset_box();
comm->setup();
if (neighbor->style) neighbor->setup_bins();
comm->exchange();
if (atomKK->sortfreq > 0) atomKK->sort();
if (atom->sortfreq > 0) atom->sort();
comm->borders();
if (triclinic) domain->lamda2x(atomKK->nlocal+atomKK->nghost);
atomKK->sync(Host,ALL_MASK);
if (triclinic) domain->lamda2x(atom->nlocal+atom->nghost);
domain->image_check();
domain->box_too_small_check();
modify->setup_pre_neighbor();
atomKK->modified(Host,ALL_MASK);
neighbor->build(1);
modify->setup_post_neighbor();
neighbor->ncalls = 0;
@ -144,7 +126,7 @@ void VerletKokkos::setup(int flag)
}
else if (force->pair) force->pair->compute_dummy(eflag,vflag);
if (atomKK->molecular != Atom::ATOMIC) {
if (atom->molecular != Atom::ATOMIC) {
if (force->bond) {
atomKK->sync(force->bond->execution_space,force->bond->datamask_read);
force->bond->compute(eflag,vflag);
@ -200,35 +182,21 @@ void VerletKokkos::setup_minimal(int flag)
// acquire ghosts
// build neighbor lists
lmp->kokkos->auto_sync = 1;
if (flag) {
atomKK->sync(Host,ALL_MASK);
atomKK->modified(Host,ALL_MASK);
modify->setup_pre_exchange();
// debug
atomKK->sync(Host,ALL_MASK);
atomKK->modified(Host,ALL_MASK);
if (triclinic) domain->x2lamda(atomKK->nlocal);
if (triclinic) domain->x2lamda(atom->nlocal);
domain->pbc();
atomKK->sync(Host,ALL_MASK);
domain->reset_box();
comm->setup();
if (neighbor->style) neighbor->setup_bins();
comm->exchange();
comm->borders();
if (triclinic) domain->lamda2x(atomKK->nlocal+atomKK->nghost);
atomKK->sync(Host,ALL_MASK);
if (triclinic) domain->lamda2x(atom->nlocal+atom->nghost);
domain->image_check();
domain->box_too_small_check();
modify->setup_pre_neighbor();
atomKK->modified(Host,ALL_MASK);
neighbor->build(1);
modify->setup_post_neighbor();
neighbor->ncalls = 0;
@ -247,7 +215,7 @@ void VerletKokkos::setup_minimal(int flag)
}
else if (force->pair) force->pair->compute_dummy(eflag,vflag);
if (atomKK->molecular != Atom::ATOMIC) {
if (atom->molecular != Atom::ATOMIC) {
if (force->bond) {
atomKK->sync(force->bond->execution_space,force->bond->datamask_read);
force->bond->compute(eflag,vflag);