(d0efe701) · Commits · 郑智淋 / lammps

src/GPU/pair_omp_gpu.cpp

+3 −3

Original line number	Diff line number	Diff line
		@@ -42,14 +42,14 @@ PairOMPGPU::PairOMPGPU(LAMMPS *lmp) : Pointers(lmp)

		PairOMPGPU::~PairOMPGPU()
		{
		mem_free();
		free_mem();
		}

		/* ----------------------------------------------------------------------
		free any allocated memory
		------------------------------------------------------------------------- */

		void PairOMPGPU::mem_free() {
		void PairOMPGPU::free_mem() {
		memory->sfree(eng_vdwl_thr);
		memory->sfree(eng_coul_thr);
		memory->destroy(virial_thr);
		@@ -71,7 +71,7 @@ void PairOMPGPU::mem_free() {

		void PairOMPGPU::init_style()
		{
		mem_free();
		free_mem();

		#pragma omp parallel
		{

+1 −1

Original line number	Diff line number	Diff line
		@@ -52,7 +52,7 @@ class PairOMPGPU : protected Pointers {
		PairOMPGPU(LAMMPS *);
		~PairOMPGPU();

		void mem_free();
		void free_mem();
		void init_style();
		double memory_usage();

+7 −7

Original line number	Diff line number	Diff line
		@@ -28,19 +28,19 @@ class PairCoulLong : public Pair {
		public:
		PairCoulLong(class LAMMPS *);
		~PairCoulLong();
		void compute(int, int);
		void settings(int, char **);
		virtual void compute(int, int);
		virtual void settings(int, char **);
		void coeff(int, char **);
		void init_style();
		virtual void init_style();
		double init_one(int, int);
		void write_restart(FILE *);
		void read_restart(FILE *);
		void write_restart_settings(FILE *);
		void read_restart_settings(FILE *);
		double single(int, int, int, int, double, double, double, double &);
		virtual void write_restart_settings(FILE *);
		virtual void read_restart_settings(FILE *);
		virtual double single(int, int, int, int, double, double, double, double &);
		void extract(char , int &);

		private:
		protected:
		double cut_coul,cut_coulsq;
		double *cut_respa;
		double g_ewald;

+19 −2

Original line number	Diff line number	Diff line
		@@ -18,6 +18,7 @@
		#include "finish.h"
		#include "timer.h"
		#include "atom.h"
		#include "comm.h"
		#include "force.h"
		#include "kspace.h"
		#include "update.h"
		@@ -83,6 +84,21 @@ void Finish::end(int flag)

		// overall loop time

		#if defined(_OPENMP)
		if (me == 0) {
		int ntasks = nprocs * comm->nthreads;
		if (screen) fprintf(screen,
		"Loop time of %g on %d procs (%d MPI x %d OpenMP) "
		"for %d steps with " BIGINT_FORMAT " atoms\n",
		time_loop,ntasks,nprocs,comm->nthreads,
		update->nsteps,atom->natoms);
		if (logfile) fprintf(logfile,
		"Loop time of %g on %d procs (%d MPI x %d OpenMP) "
		"for %d steps with " BIGINT_FORMAT " atoms\n",
		time_loop,ntasks,nprocs,comm->nthreads,
		update->nsteps,atom->natoms);
		}
		#else
		if (me == 0) {
		if (screen) fprintf(screen,
		"Loop time of %g on %d procs for %d steps with "
		@@ -93,6 +109,7 @@ void Finish::end(int flag)
		BIGINT_FORMAT " atoms\n",
		time_loop,nprocs,update->nsteps,atom->natoms);
		}
		#endif

		if (time_loop == 0.0) time_loop = 1.0;
		}

+3 −3

Original line number	Diff line number	Diff line
		@@ -515,9 +515,10 @@ void Min::force_clear()
		int nall;
		if (force->newton) nall = atom->nlocal + atom->nghost;
		else nall = atom->nlocal;
		int ntot = nall * comm->nthreads;

		double **f = atom->f;
		for (i = 0; i < nall; i++) {
		for (i = 0; i < ntot; i++) {
		f[i][0] = 0.0;
		f[i][1] = 0.0;
		f[i][2] = 0.0;
		@@ -534,8 +535,7 @@ void Min::force_clear()

		if (erforceflag) {
		double *erforce = atom->erforce;
		for (i = 0; i < nall; i++)
		erforce[i] = 0.0;
		for (i = 0; i < nall; i++) erforce[i] = 0.0;
		}
		}