Updating to master (a31b0096) · Commits · 郑智淋 / lammps

src/KOKKOS/Install.sh

+2 −0

Original line number	Diff line number	Diff line
		@@ -174,6 +174,8 @@ action pair_reax_c_kokkos.cpp pair_reax_c.cpp
		action pair_reax_c_kokkos.h pair_reax_c.h
		action pair_sw_kokkos.cpp pair_sw.cpp
		action pair_sw_kokkos.h pair_sw.h
		action pair_vashishta_kokkos.cpp pair_vashishta.cpp
		action pair_vashishta_kokkos.h pair_vashishta.h
		action pair_table_kokkos.cpp
		action pair_table_kokkos.h
		action pair_tersoff_kokkos.cpp pair_tersoff.cpp

+12 −2

Original line number	Diff line number	Diff line
		@@ -83,8 +83,13 @@ class AtomVecKokkos : public AtomVec {
		std::is_same<typename ViewType::execution_space,LMPDeviceType>::value,
		Kokkos::CudaHostPinnedSpace,typename ViewType::memory_space>::type,
		Kokkos::MemoryTraits<Kokkos::Unmanaged> > mirror_type;
		if(buffer_size < src.capacity())
		if (buffer_size == 0) {
		buffer = Kokkos::kokkos_malloc<Kokkos::CudaHostPinnedSpace>(src.capacity());
		buffer_size = src.capacity();
		} else if (buffer_size < src.capacity()) {
		buffer = Kokkos::kokkos_realloc<Kokkos::CudaHostPinnedSpace>(buffer,src.capacity());
		buffer_size = src.capacity();
		}
		return mirror_type( buffer ,
		src.dimension_0() ,
		src.dimension_1() ,
		@@ -104,8 +109,13 @@ class AtomVecKokkos : public AtomVec {
		std::is_same<typename ViewType::execution_space,LMPDeviceType>::value,
		Kokkos::CudaHostPinnedSpace,typename ViewType::memory_space>::type,
		Kokkos::MemoryTraits<Kokkos::Unmanaged> > mirror_type;
		if(buffer_size < src.capacity())
		if (buffer_size == 0) {
		buffer = Kokkos::kokkos_malloc<Kokkos::CudaHostPinnedSpace>(src.capacity()*sizeof(typename ViewType::value_type));
		buffer_size = src.capacity();
		} else if (buffer_size < src.capacity()) {
		buffer = Kokkos::kokkos_realloc<Kokkos::CudaHostPinnedSpace>(buffer,src.capacity()*sizeof(typename ViewType::value_type));
		buffer_size = src.capacity();
		}
		mirror_type tmp_view( (typename ViewType::value_type*)buffer ,
		src.dimension_0() ,
		src.dimension_1() ,

+32 −7

Original line number	Diff line number	Diff line
		@@ -74,6 +74,19 @@ void NeighborKokkos::init()
		atomKK = (AtomKokkos *) atom;
		Neighbor::init();














		// 1st time allocation of xhold

		if (dist_check)
		@@ -358,8 +371,8 @@ void NeighborKokkos::init_topology() {
		normally built with pair lists, but USER-CUDA separates them
		------------------------------------------------------------------------- */

		void NeighborKokkos::build_topology() {
		if (device_flag) {
		void NeighborKokkos::build_topology_kokkos() {
		if (nlist_device) {
		neighbond_device.build_topology_kk();

		k_bondlist = neighbond_device.k_bondlist;
		@@ -376,6 +389,18 @@ void NeighborKokkos::build_topology() {
		k_anglelist.modify<LMPDeviceType>();
		k_dihedrallist.modify<LMPDeviceType>();
		k_improperlist.modify<LMPDeviceType>();

		// Transfer topology neighbor lists to Host for non-Kokkos styles

		if (force->bond && force->bond->execution_space == Host)
		k_bondlist.sync<LMPHostType>();
		if (force->angle && force->angle->execution_space == Host)
		k_anglelist.sync<LMPHostType>();
		if (force->dihedral && force->dihedral->execution_space == Host)
		k_dihedrallist.sync<LMPHostType>();
		if (force->improper && force->improper->execution_space == Host)
		k_improperlist.sync<LMPHostType>();

		} else {
		neighbond_host.build_topology_kk();

+20 −20

Original line number	Diff line number	Diff line
		@@ -125,7 +125,7 @@ void PairTersoffKokkos<DeviceType>::setup_params()
		for (i = 1; i <= n; i++)
		for (j = 1; j <= n; j++)
		for (k = 1; k <= n; k++) {
		m = elem2param[i-1][j-1][k-1];
		m = elem2param[map[i]][map[j]][map[k]];
		k_params.h_view(i,j,k).powerm = params[m].powerm;
		k_params.h_view(i,j,k).gamma = params[m].gamma;
		k_params.h_view(i,j,k).lam3 = params[m].lam3;

+21 −21

Original line number	Diff line number	Diff line
		@@ -124,7 +124,7 @@ void PairTersoffMODKokkos<DeviceType>::setup_params()
		for (i = 1; i <= n; i++)
		for (j = 1; j <= n; j++)
		for (k = 1; k <= n; k++) {
		m = elem2param[i-1][j-1][k-1];
		m = elem2param[map[i]][map[j]][map[k]];
		k_params.h_view(i,j,k).powerm = params[m].powerm;
		k_params.h_view(i,j,k).lam3 = params[m].lam3;
		k_params.h_view(i,j,k).h = params[m].h;