(c837659c) · Commits · 郑智淋 / lammps

src/GPU/Install.sh

+8 −0

Original line number	Diff line number	Diff line
		@@ -24,6 +24,11 @@ if (test $1 = 1) then
		cp pair_lj_cut_coul_long_gpu.h ..
		fi

		if (test -e ../pair_lj_charmm_coul_long.cpp) then
		cp pair_lj_charmm_coul_long_gpu.cpp ..
		cp pair_lj_charmm_coul_long_gpu.h ..
		fi

		if (test -e ../pair_cg_cmm.cpp) then
		cp pair_cg_cmm_gpu.cpp ..
		cp pair_cg_cmm_gpu.h ..
		@@ -56,6 +61,7 @@ elif (test $1 = 0) then
		rm ../pair_lj96_cut_gpu.cpp
		rm ../pair_lj_cut_coul_cut_gpu.cpp
		rm ../pair_lj_cut_coul_long_gpu.cpp
		rm ../pair_lj_charmm_coul_long_gpu.cpp
		rm ../pair_cg_cmm_gpu.cpp
		rm ../pair_cg_cmm_coul_long_gpu.cpp
		rm ../fix_gpu.cpp
		@@ -65,8 +71,10 @@ elif (test $1 = 0) then
		rm ../pair_lj96_cut_gpu.h
		rm ../pair_lj_cut_coul_cut_gpu.h
		rm ../pair_lj_cut_coul_long_gpu.h
		rm ../pair_lj_charmm_coul_long_gpu.h
		rm ../pair_cg_cmm_gpu.h
		rm ../pair_cg_cmm_coul_long_gpu.h
		rm ../fix_gpu.h

		fi

+9 −5

Original line number	Diff line number	Diff line
		@@ -23,13 +23,16 @@
		#include "timer.h"
		#include "modify.h"
		#include "domain.h"
		#include "universe.h"

		using namespace LAMMPS_NS;

		enum{GPU_FORCE, GPU_NEIGH};

		extern bool lmp_init_device(const int first_gpu, const int last_gpu,
		const int gpu_mode, const double particle_split);
		extern bool lmp_init_device(MPI_Comm world, MPI_Comm replica,
		const int first_gpu, const int last_gpu,
		const int gpu_mode, const double particle_split,
		const int nthreads);
		extern void lmp_clear_device();
		extern double lmp_gpu_forces(double f, double tor, double *eatom,
		double *vatom, double virial, double &ecoul);
		@@ -39,7 +42,7 @@ extern double lmp_gpu_forces(double f, double tor, double *eatom,
		FixGPU::FixGPU(LAMMPS lmp, int narg, char *arg) :
		Fix(lmp, narg, arg)
		{
		if (narg < 7) error->all("Illegal fix gpu command");
		if (narg != 7) error->all("Illegal fix gpu command");

		if (strcmp(arg[1],"all") != 0)
		error->all("Illegal fix gpu command");
		@@ -63,7 +66,8 @@ FixGPU::FixGPU(LAMMPS lmp, int narg, char *arg) :
		if (particle_split==0 \|\| particle_split>1)
		error->all("Illegal fix gpu command.");

		if (!lmp_init_device(first_gpu,last_gpu,gpu_mode,particle_split))
		if (!lmp_init_device(universe->uworld,world,first_gpu,last_gpu,gpu_mode,
		particle_split,1))
		error->one("Could not find or initialize a specified accelerator device.");
		}

+1 −3

Original line number	Diff line number	Diff line
		@@ -95,9 +95,7 @@ PairCGCMMCoulLongGPU::~PairCGCMMCoulLongGPU()

		void PairCGCMMCoulLongGPU::compute(int eflag, int vflag)
		{
		if (update->ntimestep > MAXSMALLINT)
		error->all("Timestep too big for GPU pair style");
		int ntimestep = update->ntimestep;
		int ntimestep = static_cast<int>(update->ntimestep % MAXSMALLINT);

		if (eflag \|\| vflag) ev_setup(eflag,vflag);
		else evflag = vflag_fdotr = 0;

+1 −3

Original line number	Diff line number	Diff line
		@@ -84,9 +84,7 @@ PairCGCMMGPU::~PairCGCMMGPU()

		void PairCGCMMGPU::compute(int eflag, int vflag)
		{
		if (update->ntimestep > MAXSMALLINT)
		error->all("Timestep too big for GPU pair style");
		int ntimestep = update->ntimestep;
		int ntimestep = static_cast<int>(update->ntimestep % MAXSMALLINT);

		if (eflag \|\| vflag) ev_setup(eflag,vflag);
		else evflag = vflag_fdotr = 0;

+1 −3

Original line number	Diff line number	Diff line
		@@ -89,9 +89,7 @@ PairGayBerneGPU::~PairGayBerneGPU()

		void PairGayBerneGPU::compute(int eflag, int vflag)
		{
		if (update->ntimestep > MAXSMALLINT)
		error->all("Timestep too big for GPU pair style");
		int ntimestep = update->ntimestep;
		int ntimestep = static_cast<int>(update->ntimestep % MAXSMALLINT);

		if (eflag \|\| vflag) ev_setup(eflag,vflag);
		else evflag = vflag_fdotr = 0;