tx258/lammps-gran-kokkos
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pair TIP4P bug fix for cutoffs >> box size

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This commit is contained in:
Steve Plimpton
2017-01-06 09:57:27 -07:00
parent 62dea1bb63
commit f6a819580c
45 changed files with 663 additions and 416 deletions
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70
src/KOKKOS/modify_kokkos.cpp
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@ -81,7 +81,7 @@ void ModifyKokkos::setup_pre_exchange()
atomKK->sync(fix[list_min_pre_exchange[i]]->execution_space,
fix[list_min_pre_exchange[i]]->datamask_read);
if (!fix[list_min_pre_exchange[i]]->kokkosable) lmp->kokkos->auto_sync = 1;
fix[list_min_pre_exchange[i]]->min_setup_pre_exchange();
fix[list_min_pre_exchange[i]]->setup_pre_exchange();
lmp->kokkos->auto_sync = 0;
atomKK->modified(fix[list_min_pre_exchange[i]]->execution_space,
fix[list_min_pre_exchange[i]]->datamask_modify);
@ -110,7 +110,7 @@ void ModifyKokkos::setup_pre_neighbor()
atomKK->sync(fix[list_min_pre_neighbor[i]]->execution_space,
fix[list_min_pre_neighbor[i]]->datamask_read);
if (!fix[list_min_pre_neighbor[i]]->kokkosable) lmp->kokkos->auto_sync = 1;
fix[list_min_pre_neighbor[i]]->min_setup_pre_neighbor();
fix[list_min_pre_neighbor[i]]->setup_pre_neighbor();
lmp->kokkos->auto_sync = 0;
atomKK->modified(fix[list_min_pre_neighbor[i]]->execution_space,
fix[list_min_pre_neighbor[i]]->datamask_modify);
@ -139,13 +139,42 @@ void ModifyKokkos::setup_pre_force(int vflag)
atomKK->sync(fix[list_min_pre_force[i]]->execution_space,
fix[list_min_pre_force[i]]->datamask_read);
if (!fix[list_min_pre_force[i]]->kokkosable) lmp->kokkos->auto_sync = 1;
fix[list_min_pre_force[i]]->min_setup_pre_force(vflag);
fix[list_min_pre_force[i]]->setup_pre_force(vflag);
lmp->kokkos->auto_sync = 0;
atomKK->modified(fix[list_min_pre_force[i]]->execution_space,
fix[list_min_pre_force[i]]->datamask_modify);
}
}
/* ----------------------------------------------------------------------
setup pre_reverse call, only for fixes that define pre_reverse
called from Verlet, RESPA, Min
------------------------------------------------------------------------- */
void ModifyKokkos::setup_pre_reverse(int eflag, int vflag)
{
if (update->whichflag == 1)
for (int i = 0; i < n_pre_reverse; i++) {
atomKK->sync(fix[list_pre_reverse[i]]->execution_space,
fix[list_pre_reverse[i]]->datamask_read);
if (!fix[list_pre_reverse[i]]->kokkosable) lmp->kokkos->auto_sync = 1;
fix[list_pre_reverse[i]]->setup_pre_reverse(eflag,vflag);
lmp->kokkos->auto_sync = 0;
atomKK->modified(fix[list_pre_reverse[i]]->execution_space,
fix[list_pre_reverse[i]]->datamask_modify);
}
else if (update->whichflag == 2)
for (int i = 0; i < n_min_pre_reverse; i++) {
atomKK->sync(fix[list_min_pre_reverse[i]]->execution_space,
fix[list_min_pre_reverse[i]]->datamask_read);
if (!fix[list_min_pre_reverse[i]]->kokkosable) lmp->kokkos->auto_sync = 1;
fix[list_min_pre_reverse[i]]->setup_pre_reverse(eflag,vflag);
lmp->kokkos->auto_sync = 0;
atomKK->modified(fix[list_min_pre_reverse[i]]->execution_space,
fix[list_min_pre_reverse[i]]->datamask_modify);
}
}
/* ----------------------------------------------------------------------
1st half of integrate call, only for relevant fixes
------------------------------------------------------------------------- */
@ -231,6 +260,23 @@ void ModifyKokkos::pre_force(int vflag)
}
}
/* ----------------------------------------------------------------------
pre_reverse call, only for relevant fixes
------------------------------------------------------------------------- */
void ModifyKokkos::pre_reverse(int eflag, int vflag)
{
for (int i = 0; i < n_pre_reverse; i++) {
atomKK->sync(fix[list_pre_reverse[i]]->execution_space,
fix[list_pre_reverse[i]]->datamask_read);
if (!fix[list_pre_reverse[i]]->kokkosable) lmp->kokkos->auto_sync = 1;
fix[list_pre_reverse[i]]->pre_reverse(eflag,vflag);
lmp->kokkos->auto_sync = 0;
atomKK->modified(fix[list_pre_reverse[i]]->execution_space,
fix[list_pre_reverse[i]]->datamask_modify);
}
}
/* ----------------------------------------------------------------------
post_force call, only for relevant fixes
------------------------------------------------------------------------- */
@ -476,6 +522,23 @@ void ModifyKokkos::min_pre_force(int vflag)
}
}
/* ----------------------------------------------------------------------
minimizer pre-reverse call, only for relevant fixes
------------------------------------------------------------------------- */
void ModifyKokkos::min_pre_reverse(int eflag, int vflag)
{
for (int i = 0; i < n_min_pre_reverse; i++) {
atomKK->sync(fix[list_min_pre_reverse[i]]->execution_space,
fix[list_min_pre_reverse[i]]->datamask_read);
if (!fix[list_min_pre_reverse[i]]->kokkosable) lmp->kokkos->auto_sync = 1;
fix[list_min_pre_reverse[i]]->min_pre_reverse(eflag,vflag);
lmp->kokkos->auto_sync = 0;
atomKK->modified(fix[list_min_pre_reverse[i]]->execution_space,
fix[list_min_pre_reverse[i]]->datamask_modify);
}
}
/* ----------------------------------------------------------------------
minimizer force adjustment call, only for relevant fixes
------------------------------------------------------------------------- */
@ -658,4 +721,3 @@ int ModifyKokkos::min_reset_ref()
}
return itmpall;
}