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Fixing per-atom ev issue

This commit is contained in:
Stan Moore 2017-02-02 13:34:27 -07:00
parent 38e0e4bb69
commit 6f92429602
4 changed files with 16 additions and 16 deletions
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8
src/KOKKOS/angle_charmm_kokkos.cpp
View File

@ -70,18 +70,18 @@ void AngleCharmmKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
// reallocate per-atom arrays if necessary
if (eflag_atom) {
if(k_eatom.dimension_0()<maxeatom) {
//if(k_eatom.dimension_0()<maxeatom) { // won't work without adding zero functor
memory->destroy_kokkos(k_eatom,eatom);
memory->create_kokkos(k_eatom,eatom,maxeatom,"improper:eatom");
d_eatom = k_eatom.d_view;
}
//}
}
if (vflag_atom) {
if(k_vatom.dimension_0()<maxvatom) {
//if(k_vatom.dimension_0()<maxvatom) { // won't work without adding zero functor
memory->destroy_kokkos(k_vatom,vatom);
memory->create_kokkos(k_vatom,vatom,maxvatom,6,"improper:vatom");
d_vatom = k_vatom.d_view;
}
//}
}
x = atomKK->k_x.view<DeviceType>();

8
src/KOKKOS/bond_harmonic_kokkos.cpp
View File

@ -67,18 +67,18 @@ void BondHarmonicKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
// reallocate per-atom arrays if necessary
if (eflag_atom) {
if(k_eatom.dimension_0()<maxeatom) {
//if(k_eatom.dimension_0()<maxeatom) { // won't work without adding zero functor
memory->destroy_kokkos(k_eatom,eatom);
memory->create_kokkos(k_eatom,eatom,maxeatom,"improper:eatom");
d_eatom = k_eatom.d_view;
}
//}
}
if (vflag_atom) {
if(k_vatom.dimension_0()<maxvatom) {
//if(k_vatom.dimension_0()<maxvatom) { // won't work without adding zero functor
memory->destroy_kokkos(k_vatom,vatom);
memory->create_kokkos(k_vatom,vatom,maxvatom,6,"improper:vatom");
d_vatom = k_vatom.d_view;
}
//}
}
// if (eflag || vflag) atomKK->modified(execution_space,datamask_modify);

8
src/KOKKOS/dihedral_charmm_kokkos.cpp
View File

@ -80,22 +80,22 @@ void DihedralCharmmKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
// reallocate per-atom arrays if necessary
if (eflag_atom) {
if(k_eatom.dimension_0()<maxeatom) {
//if(k_eatom.dimension_0()<maxeatom) { // won't work without adding zero functor
memory->destroy_kokkos(k_eatom,eatom);
memory->create_kokkos(k_eatom,eatom,maxeatom,"dihedral:eatom");
d_eatom = k_eatom.d_view;
k_eatom_pair = Kokkos::DualView<E_FLOAT*,Kokkos::LayoutRight,DeviceType>("dihedral:eatom_pair",maxeatom);
d_eatom_pair = k_eatom.d_view;
}
//}
}
if (vflag_atom) {
if(k_vatom.dimension_0()<maxvatom) {
//if(k_vatom.dimension_0()<maxvatom) { // won't work without adding zero functor
memory->destroy_kokkos(k_vatom,vatom);
memory->create_kokkos(k_vatom,vatom,maxvatom,6,"dihedral:vatom");
d_vatom = k_vatom.d_view;
k_vatom_pair = Kokkos::DualView<F_FLOAT*[6],Kokkos::LayoutRight,DeviceType>("dihedral:vatom_pair",maxvatom);
d_vatom_pair = k_vatom.d_view;
}
//}
}
x = atomKK->k_x.view<DeviceType>();

8
src/KOKKOS/improper_harmonic_kokkos.cpp
View File

@ -77,18 +77,18 @@ void ImproperHarmonicKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
// reallocate per-atom arrays if necessary
if (eflag_atom) {
if(k_eatom.dimension_0()<maxeatom) {
//if(k_eatom.dimension_0()<maxeatom) { // won't work without adding zero functor
memory->destroy_kokkos(k_eatom,eatom);
memory->create_kokkos(k_eatom,eatom,maxeatom,"improper:eatom");
d_eatom = k_eatom.d_view;
}
//}
}
if (vflag_atom) {
if(k_vatom.dimension_0()<maxvatom) {
//if(k_vatom.dimension_0()<maxvatom) { // won't work without adding zero functor
memory->destroy_kokkos(k_vatom,vatom);
memory->create_kokkos(k_vatom,vatom,maxvatom,6,"improper:vatom");
d_vatom = k_vatom.d_view;
}
//}
}
//atomKK->sync(execution_space,datamask_read);