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Add missing method to Kokkos verlet

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This commit is contained in:
Stan Gerald Moore
2021-07-27 11:22:20 -06:00
parent 8838fbc1c3
commit dbe14d9ee7
1 changed files with 17 additions and 16 deletions
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33
src/KOKKOS/verlet_kokkos.cpp
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@ -76,12 +76,12 @@ VerletKokkos::VerletKokkos(LAMMPS *lmp, int narg, char **arg) :
void VerletKokkos::setup(int flag)
{
if (comm->me == 0 && screen) {
fprintf(screen,"Setting up Verlet run ...\n");
fputs("Setting up Verlet run ...\n",screen);
if (flag) {
fprintf(screen," Unit style : %s\n", update->unit_style);
fprintf(screen," Current step : " BIGINT_FORMAT "\n",
update->ntimestep);
fprintf(screen," Time step : %g\n", update->dt);
fmt::print(screen," Unit style : {}\n"
" Current step : {}\n"
" Time step : {}\n",
update->unit_style,update->ntimestep,update->dt);
timer->print_timeout(screen);
}
}
@ -132,6 +132,7 @@ void VerletKokkos::setup(int flag)
// compute all forces
force->setup();
ev_set(update->ntimestep);
force_clear();
modify->setup_pre_force(vflag);
@ -140,11 +141,10 @@ void VerletKokkos::setup(int flag)
atomKK->sync(force->pair->execution_space,force->pair->datamask_read);
force->pair->compute(eflag,vflag);
atomKK->modified(force->pair->execution_space,force->pair->datamask_modify);
timer->stamp(Timer::PAIR);
}
else if (force->pair) force->pair->compute_dummy(eflag,vflag);
if (atomKK->molecular) {
if (atomKK->molecular != Atomic::ATOMIC) {
if (force->bond) {
atomKK->sync(force->bond->execution_space,force->bond->datamask_read);
force->bond->compute(eflag,vflag);
@ -165,7 +165,6 @@ void VerletKokkos::setup(int flag)
force->improper->compute(eflag,vflag);
atomKK->modified(force->improper->execution_space,force->improper->datamask_modify);
}
timer->stamp(Timer::BOND);
}
if (force->kspace) {
@ -174,9 +173,10 @@ void VerletKokkos::setup(int flag)
atomKK->sync(force->kspace->execution_space,force->kspace->datamask_read);
force->kspace->compute(eflag,vflag);
atomKK->modified(force->kspace->execution_space,force->kspace->datamask_modify);
timer->stamp(Timer::KSPACE);
} else force->kspace->compute_dummy(eflag,vflag);
}
modify->setup_pre_reverse(eflag,vflag);
if (force->newton) comm->reverse_comm();
lmp->kokkos->auto_sync = 0;
@ -244,11 +244,10 @@ void VerletKokkos::setup_minimal(int flag)
atomKK->sync(force->pair->execution_space,force->pair->datamask_read);
force->pair->compute(eflag,vflag);
atomKK->modified(force->pair->execution_space,force->pair->datamask_modify);
timer->stamp(Timer::PAIR);
}
else if (force->pair) force->pair->compute_dummy(eflag,vflag);
if (atomKK->molecular) {
if (atomKK->molecular != Atom::ATOMIC) {
if (force->bond) {
atomKK->sync(force->bond->execution_space,force->bond->datamask_read);
force->bond->compute(eflag,vflag);
@ -269,7 +268,6 @@ void VerletKokkos::setup_minimal(int flag)
force->improper->compute(eflag,vflag);
atomKK->modified(force->improper->execution_space,force->improper->datamask_modify);
}
timer->stamp(Timer::BOND);
}
if (force->kspace) {
@ -278,10 +276,10 @@ void VerletKokkos::setup_minimal(int flag)
atomKK->sync(force->kspace->execution_space,force->kspace->datamask_read);
force->kspace->compute(eflag,vflag);
atomKK->modified(force->kspace->execution_space,force->kspace->datamask_modify);
timer->stamp(Timer::KSPACE);
} else force->kspace->compute_dummy(eflag,vflag);
}
modify->setup_pre_reverse(eflag,vflag);
if (force->newton) comm->reverse_comm();
lmp->kokkos->auto_sync = 0;
@ -302,6 +300,7 @@ void VerletKokkos::run(int n)
int n_post_integrate = modify->n_post_integrate;
int n_pre_exchange = modify->n_pre_exchange;
int n_pre_neighbor = modify->n_pre_neighbor;
int n_post_neighbor = modify->n_post_neighbor;
int n_pre_force = modify->n_pre_force;
int n_pre_reverse = modify->n_pre_reverse;
int n_post_force = modify->n_post_force;
@ -320,11 +319,11 @@ void VerletKokkos::run(int n)
timer->init_timeout();
for (int i = 0; i < n; i++) {
if (timer->check_timeout(i)) {
update->nsteps = i;
break;
}
ntimestep = ++update->ntimestep;
ev_set(ntimestep);
@ -388,6 +387,10 @@ void VerletKokkos::run(int n)
}
neighbor->build(1);
timer->stamp(Timer::NEIGH);
if (n_post_neighbor) {
modify->post_neighbor();
timer->stamp(Timer::MODIFY);
timer->stamp(Timer::NEIGH);
}
// force computations
@ -648,5 +651,3 @@ void VerletKokkos::force_clear()
}
}
}