(dc585528) · Commits · 郑智淋 / lammps

src/GPU/fix_gpu.cpp

+0 −4

Original line number	Diff line number	Diff line
		@@ -11,10 +11,6 @@
		See the README file in the top-level LAMMPS directory.
		------------------------------------------------------------------------- */

		#ifdef LAMMPS_BIGBIG
		#error LAMMPS_BIGBIG is not yet supported by the GPU package
		#endif

		#include "string.h"
		#include "stdlib.h"
		#include "fix_gpu.h"

+5 −5

Original line number	Diff line number	Diff line
		@@ -37,6 +37,9 @@
		#include "gpu_extra.h"
		#include "math_special.h"

		using namespace LAMMPS_NS;
		using namespace MathSpecial;

		// External functions from cuda library for atom decomposition

		int beck_gpu_init(const int ntypes, double cutsq, double host_aa,
		@@ -47,8 +50,8 @@ int beck_gpu_init(const int ntypes, double cutsq, double host_aa,
		void beck_gpu_clear();
		int ** beck_gpu_compute_n(const int ago, const int inum,
		const int nall, double *host_x, int host_type,
		double sublo, double subhi, int tag, int *nspecial,
		int **special, const bool eflag, const bool vflag,
		double sublo, double subhi, tagint tag, int *nspecial,
		tagint **special, const bool eflag, const bool vflag,
		const bool eatom, const bool vatom, int &host_start,
		int ilist, int jnum,
		const double cpu_time, bool &success);
		@@ -59,9 +62,6 @@ void beck_gpu_compute(const int ago, const int inum, const int nall,
		const double cpu_time, bool &success);
		double beck_gpu_bytes();

		using namespace LAMMPS_NS;
		using namespace MathSpecial;

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

		PairBeckGPU::PairBeckGPU(LAMMPS *lmp) : PairBeck(lmp), gpu_mode(GPU_FORCE)

+5 −5

Original line number	Diff line number	Diff line
		@@ -46,6 +46,9 @@
		#define A4 -1.453152027
		#define A5 1.061405429

		using namespace LAMMPS_NS;
		using namespace MathConst;

		// External functions from cuda library for atom decomposition

		int borncl_gpu_init(const int ntypes, double cutsq, double host_rhoinv,
		@@ -61,8 +64,8 @@ int borncl_gpu_init(const int ntypes, double cutsq, double host_rhoinv,
		void borncl_gpu_clear();
		int** borncl_gpu_compute_n(const int ago, const int inum_full, const int nall,
		double *host_x, int host_type, double *sublo,
		double subhi, int tag, int **nspecial,
		int **special, const bool eflag, const bool vflag,
		double subhi, tagint tag, int **nspecial,
		tagint **special, const bool eflag, const bool vflag,
		const bool eatom, const bool vatom, int &host_start,
		int ilist, int jnum, const double cpu_time,
		bool &success, double host_q, double boxlo,
		@@ -75,9 +78,6 @@ void borncl_gpu_compute(const int ago, const int inum_full, const int nall,
		const int nlocal, double boxlo, double prd);
		double borncl_gpu_bytes();

		using namespace LAMMPS_NS;
		using namespace MathConst;

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

		PairBornCoulLongGPU::PairBornCoulLongGPU(LAMMPS *lmp) :

+5 −5

Original line number	Diff line number	Diff line
		@@ -37,6 +37,9 @@
		#include "string.h"
		#include "gpu_extra.h"

		using namespace LAMMPS_NS;
		using namespace MathConst;

		// External functions from cuda library for atom decomposition

		int borncw_gpu_init(const int ntypes, double cutsq, double host_rhoinv,
		@@ -52,8 +55,8 @@ int borncw_gpu_init(const int ntypes, double cutsq, double host_rhoinv,
		void borncw_gpu_clear();
		int ** borncw_gpu_compute_n(const int ago, const int inum_full, const int nall,
		double *host_x, int host_type, double *sublo,
		double subhi, int tag, int **nspecial,
		int **special, const bool eflag, const bool vflag,
		double subhi, tagint tag, int **nspecial,
		tagint **special, const bool eflag, const bool vflag,
		const bool eatom, const bool vatom, int &host_start,
		int ilist, int jnum, const double cpu_time,
		bool &success, double host_q, double boxlo,
		@@ -66,9 +69,6 @@ void borncw_gpu_compute(const int ago, const int inum_full, const int nall,
		const int nlocal, double boxlo, double prd);
		double borncw_gpu_bytes();

		using namespace LAMMPS_NS;
		using namespace MathConst;

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

		PairBornCoulWolfGPU::PairBornCoulWolfGPU(LAMMPS *lmp) : PairBornCoulWolf(lmp),

+4 −4

Original line number	Diff line number	Diff line
		@@ -36,6 +36,8 @@
		#include "string.h"
		#include "gpu_extra.h"

		using namespace LAMMPS_NS;

		// External functions from cuda library for atom decomposition

		int born_gpu_init(const int ntypes, double cutsq, double host_rhoinv,
		@@ -48,8 +50,8 @@ int born_gpu_init(const int ntypes, double cutsq, double host_rhoinv,
		void born_gpu_clear();
		int ** born_gpu_compute_n(const int ago, const int inum_full,
		const int nall, double *host_x, int host_type,
		double sublo, double subhi, int tag, int *nspecial,
		int **special, const bool eflag, const bool vflag,
		double sublo, double subhi, tagint tag, int *nspecial,
		tagint **special, const bool eflag, const bool vflag,
		const bool eatom, const bool vatom, int &host_start,
		int ilist, int jnum, const double cpu_time,
		bool &success);
		@@ -60,8 +62,6 @@ void born_gpu_compute(const int ago, const int inum_full, const int nall,
		const double cpu_time, bool &success);
		double born_gpu_bytes();

		using namespace LAMMPS_NS;

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

		PairBornGPU::PairBornGPU(LAMMPS *lmp) : PairBorn(lmp), gpu_mode(GPU_FORCE)