ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

modernize loops over fixes

Browse Source
This commit is contained in:
Axel Kohlmeyer
2023-10-13 14:39:20 -04:00
parent 41a7f64847
commit 6c6f35dd69
3 changed files with 18 additions and 31 deletions
Download Patch File Download Diff File Expand all files Collapse all files

42
src/KOKKOS/atom_kokkos.cpp
View File

@ -132,27 +132,20 @@ void AtomKokkos::init()
void AtomKokkos::update_property_atom()
{
nprop_atom = 0;
for (int ifix = 0; ifix < modify->nfix; ifix++) {
if (modify->fix[ifix] && utils::strmatch(modify->fix[ifix]->style, "^property/atom")) {
auto fix_i = modify->fix[ifix];
if (!fix_i->kokkosable)
error->all(FLERR, "KOKKOS package requires a Kokkos-enabled version of fix property/atom");
std::vector<Fix *> prop_atom_fixes;
for (auto &ifix : modify->get_fix_by_style("^property/atom")) {
if (!ifix->kokkosable)
error->all(FLERR, "KOKKOS package requires a Kokkos-enabled version of fix property/atom");
memory->grow(prop_atom,nprop_atom+1,"atom::prop_atom");
prop_atom[nprop_atom++] = ifix;
}
prop_atom_fixes.push_back(ifix);
}
delete [] fix_prop_atom;
fix_prop_atom = new FixPropertyAtomKokkos*[nprop_atom];
delete[] fix_prop_atom;
fix_prop_atom = new FixPropertyAtomKokkos *[prop_atom_fixes.size()];
for (int n = 0; n < nprop_atom; n++) {
auto fix_n = dynamic_cast<FixPropertyAtomKokkos*>(modify->fix[prop_atom[n]]);
fix_prop_atom[n] = fix_n;
}
memory->destroy(prop_atom);
int n = 0;
for (auto &ifix : prop_atom_fixes)
fix_prop_atom[n++] = dynamic_cast<FixPropertyAtomKokkos *>(ifix);
}
/* ---------------------------------------------------------------------- */
@ -161,13 +154,11 @@ void AtomKokkos::sync(const ExecutionSpace space, unsigned int mask)
{
if (space == Device && lmp->kokkos->auto_sync) {
avecKK->modified(Host, mask);
for (int n = 0; n < nprop_atom; n++)
fix_prop_atom[n]->modified(Host, mask);
for (int n = 0; n < nprop_atom; n++) fix_prop_atom[n]->modified(Host, mask);
}
avecKK->sync(space, mask);
for (int n = 0; n < nprop_atom; n++)
fix_prop_atom[n]->sync(space, mask);
for (int n = 0; n < nprop_atom; n++) fix_prop_atom[n]->sync(space, mask);
}
/* ---------------------------------------------------------------------- */
@ -175,13 +166,11 @@ void AtomKokkos::sync(const ExecutionSpace space, unsigned int mask)
void AtomKokkos::modified(const ExecutionSpace space, unsigned int mask)
{
avecKK->modified(space, mask);
for (int n = 0; n < nprop_atom; n++)
fix_prop_atom[n]->modified(space, mask);
for (int n = 0; n < nprop_atom; n++) fix_prop_atom[n]->modified(space, mask);
if (space == Device && lmp->kokkos->auto_sync) {
avecKK->sync(Host, mask);
for (int n = 0; n < nprop_atom; n++)
fix_prop_atom[n]->sync(Host, mask);
for (int n = 0; n < nprop_atom; n++) fix_prop_atom[n]->sync(Host, mask);
}
}
@ -190,8 +179,7 @@ void AtomKokkos::modified(const ExecutionSpace space, unsigned int mask)
void AtomKokkos::sync_overlapping_device(const ExecutionSpace space, unsigned int mask)
{
avecKK->sync_overlapping_device(space, mask);
for (int n = 0; n < nprop_atom; n++)
fix_prop_atom[n]->sync_overlapping_device(space, mask);
for (int n = 0; n < nprop_atom; n++) fix_prop_atom[n]->sync_overlapping_device(space, mask);
}
/* ---------------------------------------------------------------------- */

2
src/KOKKOS/fix_dt_reset_kokkos.cpp
View File

@ -113,7 +113,7 @@ void FixDtResetKokkos<DeviceType>::end_of_step()
update->dt = dt;
update->dt_default = 0;
if (force->pair) force->pair->reset_dt();
for (int i = 0; i < modify->nfix; i++) modify->fix[i]->reset_dt();
for (auto &ifix : modify->get_fix_list()) ifix->reset_dt();
output->reset_dt();
}

5
src/KOKKOS/neigh_bond_kokkos.cpp
View File

@ -112,9 +112,8 @@ void NeighBondKokkos<DeviceType>::init_topology_kk() {
int i,m;
int bond_off = 0;
int angle_off = 0;
for (i = 0; i < modify->nfix; i++)
if ((strcmp(modify->fix[i]->style,"shake") == 0)
|| (strcmp(modify->fix[i]->style,"rattle") == 0))
for (const auto &ifix : modify->get_fix_list())
if (utils::strmatch(ifix->style,"^shake") || utils::strmatch(ifix->style,"^rattle"))
bond_off = angle_off = 1;
if (force->bond && force->bond_match("quartic")) bond_off = 1;