Fixing per-atom ev issue (6f924296) · Commits · 郑智淋 / lammps

src/KOKKOS/angle_charmm_kokkos.cpp

+4 −4

Original line number	Diff line number	Diff line
		@@ -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>();

+4 −4

Original line number	Diff line number	Diff line
		@@ -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);

+4 −4

Original line number	Diff line number	Diff line
		@@ -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>();

+4 −4

Original line number	Diff line number	Diff line
		@@ -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);