Fixing Kokkos bugs (92ae19e2) · Commits · 郑智淋 / lammps

src/KOKKOS/comm_kokkos.cpp

+2 −0

Original line number	Diff line number	Diff line
		@@ -512,6 +512,8 @@ void CommKokkos::exchange_device()

		k_exchange_copylist.modify<LMPHostType>();
		k_exchange_copylist.sync<DeviceType>();
		nsend = k_count.h_view(0);
		if (nsend > maxsend) grow_send_kokkos(nsend,1);
		nsend =
		avec->pack_exchange_kokkos(k_count.h_view(0),k_buf_send,
		k_exchange_sendlist,k_exchange_copylist,

src/KOKKOS/neigh_bond_kokkos.cpp

+20 −8

Original line number	Diff line number	Diff line
		@@ -35,6 +35,7 @@
		using namespace LAMMPS_NS;

		#define BONDDELTA 10000
		#define LB_FACTOR 1.5

		enum{IGNORE,WARN,ERROR}; // same as thermo.cpp

		@@ -44,6 +45,7 @@ template<class DeviceType>
		NeighBondKokkos<DeviceType>::NeighBondKokkos(LAMMPS *lmp) : Pointers(lmp)
		{
		MPI_Comm_rank(world,&me);
		MPI_Comm_size(world,&nprocs);

		execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
		datamask_read = EMPTY_MASK;
		@@ -76,28 +78,35 @@ void NeighBondKokkos<DeviceType>::init_topology_kk() {
		// 1st time allocation of topology lists

		if (atom->molecular && atom->nbonds && maxbond == 0) {
		memory->destroy(neighbor->bondlist);
		if (nprocs == 1) maxbond = atom->nbonds;
		else maxbond = static_cast<int> (LB_FACTOR * atom->nbonds / nprocs);
		memory->create_kokkos(k_bondlist,neighbor->bondlist,maxbond,3,"neigh:neighbor->bondlist");
		}

		if (atom->molecular && atom->nangles && maxangle == 0) {
		memory->destroy(neighbor->anglelist);
		if (nprocs == 1) maxangle = atom->nangles;
		else maxangle = static_cast<int> (LB_FACTOR * atom->nangles / nprocs);
		memory->create_kokkos(k_anglelist,neighbor->anglelist,maxangle,4,"neigh:neighbor->anglelist");
		}

		if (atom->molecular && atom->ndihedrals && maxdihedral == 0) {
		memory->destroy(neighbor->dihedrallist);
		if (nprocs == 1) maxdihedral = atom->ndihedrals;
		else maxdihedral = static_cast<int>
		(LB_FACTOR * atom->ndihedrals / nprocs);
		memory->create_kokkos(k_dihedrallist,neighbor->dihedrallist,maxdihedral,5,"neigh:neighbor->dihedrallist");
		}

		if (atom->molecular && atom->nimpropers && maximproper == 0) {
		memory->destroy(neighbor->improperlist);
		if (nprocs == 1) maximproper = atom->nimpropers;
		else maximproper = static_cast<int>
		(LB_FACTOR * atom->nimpropers / nprocs);
		memory->create_kokkos(k_improperlist,neighbor->improperlist,maximproper,5,"neigh:neighbor->improperlist");
		}

		// set flags that determine which topology neighboring routines to use
		// bonds,etc can only be broken for atom->molecular = 1, not 2
		// SHAKE sets bonds and angles negative
		// gcmc sets all bonds, angles, etc negative
		// bond_quartic sets bonds to 0
		// delete_bonds sets all interactions negative

		@@ -105,7 +114,8 @@ void NeighBondKokkos<DeviceType>::init_topology_kk() {
		int bond_off = 0;
		int angle_off = 0;
		for (i = 0; i < modify->nfix; i++)
		if (strcmp(modify->fix[i]->style,"shake") == 0)
		if ((strcmp(modify->fix[i]->style,"shake") == 0)
		\|\| (strcmp(modify->fix[i]->style,"rattle") == 0))
		bond_off = angle_off = 1;
		if (force->bond && force->bond_match("quartic")) bond_off = 1;

		@@ -143,6 +153,10 @@ void NeighBondKokkos<DeviceType>::init_topology_kk() {
		}
		}

		for (i = 0; i < modify->nfix; i++)
		if ((strcmp(modify->fix[i]->style,"gcmc") == 0))
		bond_off = angle_off = dihedral_off = improper_off = 1;

		// sync on/off settings across all procs

		int on_or_off = bond_off;
		@@ -353,7 +367,7 @@ void NeighBondKokkos<DeviceType>::bond_partial()
		k_fail_flag.template modify<LMPHostType>();
		k_fail_flag.template sync<DeviceType>();

		Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagNeighBondBondAll>(0,nlocal),*this,nmissing);
		Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagNeighBondBondPartial>(0,nlocal),*this,nmissing);
		DeviceType::fence();

		k_nlist.template modify<DeviceType>();
		@@ -952,8 +966,6 @@ void NeighBondKokkos<DeviceType>::operator()(TagNeighBondDihedralCheck, const in
		if (dx != dxstart \|\| dy != dystart \|\| dz != dzstart) flag = 1;
		}



		/* ---------------------------------------------------------------------- */

		template<class DeviceType>

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