gayberne_ext.cpp
84b5b0bef886master

gayberne_ext.cpp
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			/***************************************************************************
			gayberne_ext.cpp
			-------------------
			W. Michael Brown

			LAMMPS Wrappers for Gay-Berne Acceleration

			__________________________________________________________________________
			This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
			__________________________________________________________________________

			begin :
			email : brownw@ornl.gov
			***************************************************************************/

			#include <iostream>
			#include <cassert>
			#include <math.h>

			#include "gayberne.h"

			using namespace std;
			using namespace LAMMPS_AL;

			static GayBerne<PRECISION,ACC_PRECISION> GBMF;

			// ---------------------------------------------------------------------------
			// Allocate memory on host and device and copy constants to device
			// ---------------------------------------------------------------------------
			int gb_gpu_init(const int ntypes, const double gamma,
			const double upsilon, const double mu, double **shape,
			double well, double cutsq, double **sigma,
			double *epsilon, double host_lshape, int **form,
			double host_lj1, double host_lj2, double **host_lj3,
			double host_lj4, double offset, double *special_lj,
			const int inum, const int nall, const int max_nbors,
			const int maxspecial, const double cell_size, int &gpu_mode,
			FILE *screen) {
			GBMF.clear();
			gpu_mode=GBMF.device->gpu_mode();
			double gpu_split=GBMF.device->particle_split();
			int first_gpu=GBMF.device->first_device();
			int last_gpu=GBMF.device->last_device();
			int world_me=GBMF.device->world_me();
			int gpu_rank=GBMF.device->gpu_rank();
			int procs_per_gpu=GBMF.device->procs_per_gpu();

			GBMF.device->init_message(screen,"gayberne",first_gpu,last_gpu);

			bool message=false;
			if (GBMF.device->replica_me()==0 && screen)
			message=true;

			if (message) {
			fprintf(screen,"Initializing GPU and compiling on process 0...");
			fflush(screen);
			}

			int init_ok=0;
			if (world_me==0)
			init_ok=GBMF.init(ntypes, gamma, upsilon, mu, shape, well, cutsq,
			sigma, epsilon, host_lshape, form, host_lj1,
			host_lj2, host_lj3, host_lj4, offset, special_lj,
			inum, nall, max_nbors, maxspecial, cell_size, gpu_split,
			screen);

			GBMF.device->world_barrier();
			if (message)
			fprintf(screen,"Done.\n");

			for (int i=0; i<procs_per_gpu; i++) {
			if (message) {
			if (last_gpu-first_gpu==0)
			fprintf(screen,"Initializing GPU %d on core %d...",first_gpu,i);
			else
			fprintf(screen,"Initializing GPUs %d-%d on core %d...",first_gpu,
			last_gpu,i);
			fflush(screen);
			}
			if (gpu_rank==i && world_me!=0)
			init_ok=GBMF.init(ntypes, gamma, upsilon, mu, shape, well, cutsq, sigma,
			epsilon, host_lshape, form, host_lj1, host_lj2,
			host_lj3, host_lj4, offset, special_lj, inum, nall,
			max_nbors, maxspecial, cell_size, gpu_split, screen);

			GBMF.device->gpu_barrier();
			if (message)
			fprintf(screen,"Done.\n");
			}
			if (message)
			fprintf(screen,"\n");

			if (init_ok==0)
			GBMF.estimate_gpu_overhead();
			return init_ok;
			}

			// ---------------------------------------------------------------------------
			// Clear memory on host and device
			// ---------------------------------------------------------------------------
			void gb_gpu_clear() {
			GBMF.clear();
			}

			int** compute(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,
			const bool eatom, const bool vatom, int &host_start,
			int ilist, int numj, const double cpu_time, bool &success,
			double **host_quat);

			int** gb_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, const bool eatom,
			const bool vatom, int &host_start, int **ilist,
			int **jnum, const double cpu_time, bool &success,
			double **host_quat) {
			return GBMF.compute(ago, inum_full, nall, host_x, host_type, sublo, subhi,
			tag, nspecial, special, eflag, vflag, eatom, vatom,
			host_start, ilist, jnum, cpu_time, success, host_quat);
			}

			int * gb_gpu_compute(const int ago, const int inum_full, const int nall,
			double *host_x, int host_type, int ilist, int numj,
			int **firstneigh, const bool eflag, const bool vflag,
			const bool eatom, const bool vatom, int &host_start,
			const double cpu_time, bool &success, double **host_quat) {
			return GBMF.compute(ago, inum_full, nall, host_x, host_type, ilist,
			numj, firstneigh, eflag, vflag, eatom, vatom, host_start,
			cpu_time, success, host_quat);
			}

			// ---------------------------------------------------------------------------
			// Return memory usage
			// ---------------------------------------------------------------------------
			double gb_gpu_bytes() {
			return GBMF.host_memory_usage();
			}

lammps/lib/gpu/gayberne_ext.cpp84b5b0bef886master

gayberne_ext.cppView Options

lammps/lib/gpu/gayberne_ext.cpp
84b5b0bef886master

gayberne_ext.cpp
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