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Add missing code to modify_kokkos

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This commit is contained in:
Stan Moore
2021-10-06 08:27:25 -07:00
parent 0c6707bf0c
commit bbfb2d2712
2 changed files with 97 additions and 8 deletions
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102
src/KOKKOS/modify_kokkos.cpp
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@ -38,7 +38,20 @@ ModifyKokkos::ModifyKokkos(LAMMPS *lmp) : Modify(lmp)
void ModifyKokkos::setup(int vflag)
{
// compute setup needs to come before fix setup
// b/c NH fixes need use DOF of temperature computes
// b/c NH fixes need DOF of temperature computes
// fix group setup() is special case since populates a dynamic group
// needs to be done before temperature compute setup
for (int i = 0; i < nfix; i++) {
if (strcmp(fix[i]->style,"GROUP") == 0) {
atomKK->sync(fix[i]->execution_space,fix[i]->datamask_read);
int prev_auto_sync = lmp->kokkos->auto_sync;
if (!fix[i]->kokkosable) lmp->kokkos->auto_sync = 1;
fix[i]->setup(vflag);
lmp->kokkos->auto_sync = prev_auto_sync;
atomKK->modified(fix[i]->execution_space,fix[i]->datamask_modify);
}
}
for (int i = 0; i < ncompute; i++) compute[i]->setup();
@ -124,6 +137,37 @@ void ModifyKokkos::setup_pre_neighbor()
}
}
/* ----------------------------------------------------------------------
setup post_neighbor call, only for fixes that define post_neighbor
called from Verlet, RESPA
------------------------------------------------------------------------- */
void ModifyKokkos::setup_post_neighbor()
{
if (update->whichflag == 1)
for (int i = 0; i < n_post_neighbor; i++) {
atomKK->sync(fix[list_post_neighbor[i]]->execution_space,
fix[list_post_neighbor[i]]->datamask_read);
int prev_auto_sync = lmp->kokkos->auto_sync;
if (!fix[list_post_neighbor[i]]->kokkosable) lmp->kokkos->auto_sync = 1;
fix[list_post_neighbor[i]]->setup_post_neighbor();
lmp->kokkos->auto_sync = prev_auto_sync;
atomKK->modified(fix[list_post_neighbor[i]]->execution_space,
fix[list_post_neighbor[i]]->datamask_modify);
}
else if (update->whichflag == 2)
for (int i = 0; i < n_min_post_neighbor; i++) {
atomKK->sync(fix[list_min_post_neighbor[i]]->execution_space,
fix[list_min_post_neighbor[i]]->datamask_read);
int prev_auto_sync = lmp->kokkos->auto_sync;
if (!fix[list_min_post_neighbor[i]]->kokkosable) lmp->kokkos->auto_sync = 1;
fix[list_min_post_neighbor[i]]->setup_post_neighbor();
lmp->kokkos->auto_sync = prev_auto_sync;
atomKK->modified(fix[list_min_post_neighbor[i]]->execution_space,
fix[list_min_post_neighbor[i]]->datamask_modify);
}
}
/* ----------------------------------------------------------------------
setup pre_force call, only for fixes that define pre_force
called from Verlet, RESPA, Min
@ -258,6 +302,24 @@ void ModifyKokkos::pre_neighbor()
}
}
/* ----------------------------------------------------------------------
post_neighbor call, only for relevant fixes
------------------------------------------------------------------------- */
void ModifyKokkos::post_neighbor()
{
for (int i = 0; i < n_post_neighbor; i++) {
atomKK->sync(fix[list_post_neighbor[i]]->execution_space,
fix[list_post_neighbor[i]]->datamask_read);
int prev_auto_sync = lmp->kokkos->auto_sync;
if (!fix[list_post_neighbor[i]]->kokkosable) lmp->kokkos->auto_sync = 1;
fix[list_post_neighbor[i]]->post_neighbor();
lmp->kokkos->auto_sync = prev_auto_sync;
atomKK->modified(fix[list_post_neighbor[i]]->execution_space,
fix[list_post_neighbor[i]]->datamask_modify);
}
}
/* ----------------------------------------------------------------------
pre_force call, only for relevant fixes
------------------------------------------------------------------------- */
@ -420,6 +482,12 @@ void ModifyKokkos::post_run()
atomKK->modified(fix[i]->execution_space,
fix[i]->datamask_modify);
}
// must reset this to its default value, since computes may be added
// or removed between runs and with this change we will redirect any
// calls to addstep_compute() to addstep_compute_all() instead.
n_timeflag = -1;
}
/* ----------------------------------------------------------------------
@ -567,6 +635,24 @@ void ModifyKokkos::min_pre_neighbor()
}
}
/* ----------------------------------------------------------------------
minimizer post-neighbor call, only for relevant fixes
------------------------------------------------------------------------- */
void ModifyKokkos::min_post_neighbor()
{
for (int i = 0; i < n_min_post_neighbor; i++) {
atomKK->sync(fix[list_min_post_neighbor[i]]->execution_space,
fix[list_min_post_neighbor[i]]->datamask_read);
int prev_auto_sync = lmp->kokkos->auto_sync;
if (!fix[list_min_post_neighbor[i]]->kokkosable) lmp->kokkos->auto_sync = 1;
fix[list_min_post_neighbor[i]]->min_post_neighbor();
lmp->kokkos->auto_sync = prev_auto_sync;
atomKK->modified(fix[list_min_post_neighbor[i]]->execution_space,
fix[list_min_post_neighbor[i]]->datamask_modify);
}
}
/* ----------------------------------------------------------------------
minimizer pre-force call, only for relevant fixes
------------------------------------------------------------------------- */
@ -646,7 +732,7 @@ double ModifyKokkos::min_energy(double *fextra)
}
/* ----------------------------------------------------------------------
store current state of extra dof, only for relevant fixes
store current state of extra minimizer dof, only for relevant fixes
------------------------------------------------------------------------- */
void ModifyKokkos::min_store()
@ -664,7 +750,7 @@ void ModifyKokkos::min_store()
}
/* ----------------------------------------------------------------------
mange state of extra dof on a stack, only for relevant fixes
manage state of extra minimizer dof on a stack, only for relevant fixes
------------------------------------------------------------------------- */
void ModifyKokkos::min_clearstore()
@ -710,7 +796,7 @@ void ModifyKokkos::min_popstore()
}
/* ----------------------------------------------------------------------
displace extra dof along vector hextra, only for relevant fixes
displace extra minimizer dof along vector hextra, only for relevant fixes
------------------------------------------------------------------------- */
void ModifyKokkos::min_step(double alpha, double *hextra)
@ -755,7 +841,7 @@ double ModifyKokkos::max_alpha(double *hextra)
}
/* ----------------------------------------------------------------------
extract extra dof for minimization, only for relevant fixes
extract extra minimizer dof, only for relevant fixes
------------------------------------------------------------------------- */
int ModifyKokkos::min_dof()
@ -775,7 +861,7 @@ int ModifyKokkos::min_dof()
}
/* ----------------------------------------------------------------------
reset reference state of fix, only for relevant fixes
reset minimizer reference state of fix, only for relevant fixes
------------------------------------------------------------------------- */
int ModifyKokkos::min_reset_ref()
@ -788,10 +874,10 @@ int ModifyKokkos::min_reset_ref()
int prev_auto_sync = lmp->kokkos->auto_sync;
if (!fix[list_min_energy[i]]->kokkosable) lmp->kokkos->auto_sync = 1;
itmp = fix[list_min_energy[i]]->min_reset_ref();
lmp->kokkos->auto_sync = prev_auto_sync;
if (itmp) itmpall = 1;
lmp->kokkos->auto_sync = prev_auto_sync;
atomKK->modified(fix[list_min_energy[i]]->execution_space,
fix[list_min_energy[i]]->datamask_modify);
}
return itmpall;
return itmpall;
}