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more changes to Kokkos Modify class

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This commit is contained in:
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
View File

@ -350,27 +350,62 @@ void ModifyKokkos::end_of_step()
} }
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------
thermo energy call, only for relevant fixes coupling energy call, only for relevant fixes
called by Thermo class each thermostsat fix returns this via compute_scalar()
compute_scalar() is fix call to return energy ecouple = cumulative energy added to reservoir by thermostatting
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
double ModifyKokkos::thermo_energy() double Modify::energy_couple()
{ {
double energy = 0.0; double energy = 0.0;
for (int i = 0; i < n_thermo_energy; i++) { for (int i = 0; i < n_energy_couple; i++) {
atomKK->sync(fix[list_thermo_energy[i]]->execution_space,
fix[list_thermo_energy[i]]->datamask_read);
int prev_auto_sync = lmp->kokkos->auto_sync; int prev_auto_sync = lmp->kokkos->auto_sync;
if (!fix[list_thermo_energy[i]]->kokkosable) lmp->kokkos->auto_sync = 1; if (!fix[list_energy_couple[i]]->kokkosable) lmp->kokkos->auto_sync = 1;
energy += fix[list_thermo_energy[i]]->compute_scalar(); energy += fix[list_energy_couple[i]]->compute_scalar();
lmp->kokkos->auto_sync = prev_auto_sync; lmp->kokkos->auto_sync = prev_auto_sync;
atomKK->modified(fix[list_thermo_energy[i]]->execution_space, atomKK->modified(fix[list_energy_couple[i]]->execution_space,
fix[list_thermo_energy[i]]->datamask_modify); fix[list_energy_couple[i]]->datamask_modify);
} }
return energy; 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 post_run call
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */

4
src/KOKKOS/modify_kokkos.h
View File

@ -37,7 +37,9 @@ class ModifyKokkos : public Modify {
void post_force(int); void post_force(int);
void final_integrate(); void final_integrate();
void end_of_step(); void end_of_step();
double thermo_energy(); double energy_couple();
double energy_global();
void energy_atom();
void post_run(); void post_run();
void setup_pre_force_respa(int, int); void setup_pre_force_respa(int, int);