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more changes to Kokkos Modify class

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Plimpton
2021-01-25 09:01:51 -07:00
parent d8fbf7f0ca
commit 46b4043966
2 changed files with 49 additions and 12 deletions
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57
src/KOKKOS/modify_kokkos.cpp
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@ -350,27 +350,62 @@ void ModifyKokkos::end_of_step()
}
/* ----------------------------------------------------------------------
thermo energy call, only for relevant fixes
called by Thermo class
compute_scalar() is fix call to return energy
coupling energy call, only for relevant fixes
each thermostsat fix returns this via compute_scalar()
ecouple = cumulative energy added to reservoir by thermostatting
------------------------------------------------------------------------- */
double ModifyKokkos::thermo_energy()
double Modify::energy_couple()
{
double energy = 0.0;
for (int i = 0; i < n_thermo_energy; i++) {
atomKK->sync(fix[list_thermo_energy[i]]->execution_space,
fix[list_thermo_energy[i]]->datamask_read);
for (int i = 0; i < n_energy_couple; i++) {
int prev_auto_sync = lmp->kokkos->auto_sync;
if (!fix[list_thermo_energy[i]]->kokkosable) lmp->kokkos->auto_sync = 1;
energy += fix[list_thermo_energy[i]]->compute_scalar();
if (!fix[list_energy_couple[i]]->kokkosable) lmp->kokkos->auto_sync = 1;
energy += fix[list_energy_couple[i]]->compute_scalar();
lmp->kokkos->auto_sync = prev_auto_sync;
atomKK->modified(fix[list_thermo_energy[i]]->execution_space,
fix[list_thermo_energy[i]]->datamask_modify);
atomKK->modified(fix[list_energy_couple[i]]->execution_space,
fix[list_energy_couple[i]]->datamask_modify);
}
return energy;
}
/* ----------------------------------------------------------------------
global energy call, only for relevant fixes
they return energy via compute_scalar()
called by compute pe
------------------------------------------------------------------------- */
double Modify::energy_global()
{
double energy = 0.0;
for (int i = 0; i < n_energy_global; i++) {
int prev_auto_sync = lmp->kokkos->auto_sync;
if (!fix[list_energy_global[i]]->kokkosable) lmp->kokkos->auto_sync = 1;
energy += fix[list_energy_global[i]]->compute_scalar();
lmp->kokkos->auto_sync = prev_auto_sync;
atomKK->modified(fix[list_energy_global[i]]->execution_space,
fix[list_energy_global[i]]->datamask_modify);
}
return energy;
}
/* ----------------------------------------------------------------------
peratom energy call, only for relevant fixes
called by compute pe/atom
------------------------------------------------------------------------- */
void Modify::energy_atom(int nlocal, double *energy)
{
int i,j;
double *eatom;
//for (i = 0; i < n_energy_atom; i++) {
// eatom = fix[list_energy_atom[i]]->eatom;
// if (!eatom) continue;
// for (j = 0; j < nlocal; j++) energy[j] += eatom[j];
//}
}
/* ----------------------------------------------------------------------
post_run call
------------------------------------------------------------------------- */