tx258/lammps-gran-kokkos
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Small tweaks

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This commit is contained in:
Stan Gerald Moore
2022-06-28 08:51:42 -06:00
committed by Axel Kohlmeyer
parent 953d32f9b3
commit 001824e0f6
2 changed files with 6 additions and 7 deletions
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8
src/KOKKOS/min_kokkos.cpp
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@ -79,6 +79,8 @@ void MinKokkos::setup(int flag)
}
update->setupflag = 1;
lmp->kokkos->auto_sync = 1;
// setup extra global dof due to fixes
// cannot be done in init() b/c update init() is before modify init()
@ -170,7 +172,7 @@ void MinKokkos::setup(int flag)
}
else if (force->pair) force->pair->compute_dummy(eflag,vflag);
if (atomKK->molecular) {
if (atom->molecular != Atom::ATOMIC) {
if (force->bond) {
atomKK->sync(force->bond->execution_space,force->bond->datamask_read);
force->bond->compute(eflag,vflag);
@ -242,6 +244,8 @@ void MinKokkos::setup_minimal(int flag)
// acquire ghosts
// build neighbor lists
lmp->kokkos->auto_sync = 1;
if (flag) {
modify->setup_pre_exchange();
if (triclinic) domain->x2lamda(atom->nlocal);
@ -277,7 +281,7 @@ void MinKokkos::setup_minimal(int flag)
}
else if (force->pair) force->pair->compute_dummy(eflag,vflag);
if (atomKK->molecular) {
if (atom->molecular != Atom::ATOMIC) {
if (force->bond) {
atomKK->sync(force->bond->execution_space,force->bond->datamask_read);
force->bond->compute(eflag,vflag);

5
src/KOKKOS/verlet_kokkos.cpp
View File

@ -282,8 +282,6 @@ void VerletKokkos::run(int n)
f_merge_copy = DAT::t_f_array("VerletKokkos::f_merge_copy",atomKK->k_f.extent(0));
atomKK->sync(Device,ALL_MASK);
//static double time = 0.0;
//Kokkos::Timer ktimer;
timer->init_timeout();
for (int i = 0; i < n; i++) {
@ -297,10 +295,8 @@ void VerletKokkos::run(int n)
// initial time integration
//ktimer.reset();
timer->stamp();
modify->initial_integrate(vflag);
//time += ktimer.seconds();
if (n_post_integrate) modify->post_integrate();
timer->stamp(Timer::MODIFY);
@ -445,7 +441,6 @@ void VerletKokkos::run(int n)
if (pair_compute_flag) {
atomKK->sync(force->pair->execution_space,force->pair->datamask_read);
atomKK->sync(force->pair->execution_space,~(~force->pair->datamask_read|(F_MASK | ENERGY_MASK | VIRIAL_MASK)));
Kokkos::Timer ktimer;
force->pair->compute(eflag,vflag);
atomKK->modified(force->pair->execution_space,force->pair->datamask_modify);
atomKK->modified(force->pair->execution_space,~(~force->pair->datamask_modify|(F_MASK | ENERGY_MASK | VIRIAL_MASK)));