forked from lijiext/lammps
Fixing per-atom ev issue
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38e0e4bb69
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6f92429602
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@ -70,18 +70,18 @@ void AngleCharmmKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
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// reallocate per-atom arrays if necessary
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if (eflag_atom) {
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if(k_eatom.dimension_0()<maxeatom) {
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//if(k_eatom.dimension_0()<maxeatom) { // won't work without adding zero functor
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memory->destroy_kokkos(k_eatom,eatom);
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memory->create_kokkos(k_eatom,eatom,maxeatom,"improper:eatom");
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d_eatom = k_eatom.d_view;
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}
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//}
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}
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if (vflag_atom) {
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if(k_vatom.dimension_0()<maxvatom) {
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//if(k_vatom.dimension_0()<maxvatom) { // won't work without adding zero functor
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memory->destroy_kokkos(k_vatom,vatom);
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memory->create_kokkos(k_vatom,vatom,maxvatom,6,"improper:vatom");
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d_vatom = k_vatom.d_view;
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}
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//}
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}
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x = atomKK->k_x.view<DeviceType>();
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@ -67,18 +67,18 @@ void BondHarmonicKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
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// reallocate per-atom arrays if necessary
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if (eflag_atom) {
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if(k_eatom.dimension_0()<maxeatom) {
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//if(k_eatom.dimension_0()<maxeatom) { // won't work without adding zero functor
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memory->destroy_kokkos(k_eatom,eatom);
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memory->create_kokkos(k_eatom,eatom,maxeatom,"improper:eatom");
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d_eatom = k_eatom.d_view;
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}
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//}
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}
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if (vflag_atom) {
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if(k_vatom.dimension_0()<maxvatom) {
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//if(k_vatom.dimension_0()<maxvatom) { // won't work without adding zero functor
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memory->destroy_kokkos(k_vatom,vatom);
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memory->create_kokkos(k_vatom,vatom,maxvatom,6,"improper:vatom");
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d_vatom = k_vatom.d_view;
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}
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//}
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}
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// if (eflag || vflag) atomKK->modified(execution_space,datamask_modify);
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@ -80,22 +80,22 @@ void DihedralCharmmKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
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// reallocate per-atom arrays if necessary
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if (eflag_atom) {
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if(k_eatom.dimension_0()<maxeatom) {
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//if(k_eatom.dimension_0()<maxeatom) { // won't work without adding zero functor
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memory->destroy_kokkos(k_eatom,eatom);
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memory->create_kokkos(k_eatom,eatom,maxeatom,"dihedral:eatom");
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d_eatom = k_eatom.d_view;
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k_eatom_pair = Kokkos::DualView<E_FLOAT*,Kokkos::LayoutRight,DeviceType>("dihedral:eatom_pair",maxeatom);
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d_eatom_pair = k_eatom.d_view;
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}
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//}
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}
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if (vflag_atom) {
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if(k_vatom.dimension_0()<maxvatom) {
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//if(k_vatom.dimension_0()<maxvatom) { // won't work without adding zero functor
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memory->destroy_kokkos(k_vatom,vatom);
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memory->create_kokkos(k_vatom,vatom,maxvatom,6,"dihedral:vatom");
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d_vatom = k_vatom.d_view;
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k_vatom_pair = Kokkos::DualView<F_FLOAT*[6],Kokkos::LayoutRight,DeviceType>("dihedral:vatom_pair",maxvatom);
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d_vatom_pair = k_vatom.d_view;
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}
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//}
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}
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x = atomKK->k_x.view<DeviceType>();
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@ -77,18 +77,18 @@ void ImproperHarmonicKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
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// reallocate per-atom arrays if necessary
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if (eflag_atom) {
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if(k_eatom.dimension_0()<maxeatom) {
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//if(k_eatom.dimension_0()<maxeatom) { // won't work without adding zero functor
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memory->destroy_kokkos(k_eatom,eatom);
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memory->create_kokkos(k_eatom,eatom,maxeatom,"improper:eatom");
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d_eatom = k_eatom.d_view;
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}
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//}
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}
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if (vflag_atom) {
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if(k_vatom.dimension_0()<maxvatom) {
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//if(k_vatom.dimension_0()<maxvatom) { // won't work without adding zero functor
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memory->destroy_kokkos(k_vatom,vatom);
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memory->create_kokkos(k_vatom,vatom,maxvatom,6,"improper:vatom");
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d_vatom = k_vatom.d_view;
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}
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//}
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}
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//atomKK->sync(execution_space,datamask_read);
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