(65085e81) · Commits · 郑智淋 / lammps

src/KOKKOS/kokkos.cpp

+3 −3

Original line number	Diff line number	Diff line
		@@ -57,17 +57,17 @@ KokkosLMP::KokkosLMP(LAMMPS lmp, int narg, char *arg) : Pointers(lmp)
		iarg += 2;

		char *str;
		if (str = getenv("SLURM_LOCALID")) {
		if ((str = getenv("SLURM_LOCALID"))) {
		int local_rank = atoi(str);
		device = local_rank % ngpu;
		if (device >= skip_gpu) device++;
		}
		if (str = getenv("MV2_COMM_WORLD_LOCAL_RANK")) {
		if ((str = getenv("MV2_COMM_WORLD_LOCAL_RANK"))) {
		int local_rank = atoi(str);
		device = local_rank % ngpu;
		if (device >= skip_gpu) device++;
		}
		if (str = getenv("OMPI_COMM_WORLD_LOCAL_RANK")) {
		if ((str = getenv("OMPI_COMM_WORLD_LOCAL_RANK"))) {
		int local_rank = atoi(str);
		device = local_rank % ngpu;
		if (device >= skip_gpu) device++;

+1 −1

Original line number	Diff line number	Diff line
		@@ -22,7 +22,7 @@
		#define MAX_TYPES_STACKPARAMS 12
		#define NeighClusterSize 8

		#ifndef __CUDACC__
		#if !defined(__CUDACC__) && !defined(__VECTOR_TYPES_H__)
		struct double2 {
		double x, y;
		};

+4 −4

Original line number	Diff line number	Diff line
		@@ -30,7 +30,7 @@ class AtomNeighbors
		KOKKOS_INLINE_FUNCTION
		AtomNeighbors(int* const & firstneigh, const int & _num_neighs,
		const int & stride):
		_firstneigh(firstneigh), _stride(stride), num_neighs(_num_neighs) {};
		num_neighs(_num_neighs), _firstneigh(firstneigh), _stride(stride) {};
		KOKKOS_INLINE_FUNCTION
		int& operator()(const int &i) const {
		return _firstneigh[i*_stride];
		@@ -45,12 +45,12 @@ class AtomNeighborsConst
		{
		public:
		const int* const _firstneigh;
		const int numneigh;
		const int num_neighs;

		KOKKOS_INLINE_FUNCTION
		AtomNeighborsConst(int* const & firstneigh, const int & _numneigh,
		AtomNeighborsConst(int* const & firstneigh, const int & _num_neighs,
		const int & stride):
		_firstneigh(firstneigh), _stride(stride), numneigh(_numneigh) {};
		_firstneigh(firstneigh), num_neighs(_num_neighs), _stride(stride) {};
		KOKKOS_INLINE_FUNCTION
		const int& operator()(const int &i) const {
		return _firstneigh[i*_stride];

+1 −1

Original line number	Diff line number	Diff line
		@@ -28,7 +28,7 @@ enum{NSQ,BIN,MULTI}; // also in neigh_list.cpp
		/* ---------------------------------------------------------------------- */

		NeighborKokkos::NeighborKokkos(LAMMPS *lmp) : Neighbor(lmp),
		neighbond_device(lmp),neighbond_host(lmp)
		neighbond_host(lmp),neighbond_device(lmp)
		{
		atoms_per_bin = 16;

+1 −1

Original line number	Diff line number	Diff line
		@@ -48,11 +48,11 @@
		#include "comm.h"
		#include "neighbor.h"
		#include "force.h"
		#include "fft3d_wrap_cuda.h" // has to come before pair.h to avoid clash with kokkos
		#include "pair.h"
		#include "bond.h"
		#include "angle.h"
		#include "domain.h"
		#include "fft3d_wrap_cuda.h"
		#include "remap_wrap.h"
		#include "memory.h"
		#include "error.h"