crml_gpu.cpp
84b5b0bef886lammm-devel

crml_gpu.cpp
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			/* ----------------------------------------------------------------------
			LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
			http://lammps.sandia.gov, Sandia National Laboratories
			Steve Plimpton, sjplimp@sandia.gov

			Copyright (2003) Sandia Corporation. Under the terms of Contract
			DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
			certain rights in this software. This software is distributed under
			the GNU General Public License.

			See the README file in the top-level LAMMPS directory.
			------------------------------------------------------------------------- */

			/* ----------------------------------------------------------------------
			Contributing authors: Mike Brown (ORNL), brownw@ornl.gov
			------------------------------------------------------------------------- */

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

			#include "crml_gpu_memory.h"

			using namespace std;

			static CRML_GPU_Memory<PRECISION,ACC_PRECISION> CRMLMF;

			// ---------------------------------------------------------------------------
			// Allocate memory on host and device and copy constants to device
			// ---------------------------------------------------------------------------
			int crml_gpu_init(const int ntypes, double cut_bothsq, 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,
			double host_cut_ljsq, double host_cut_coulsq,
			double *host_special_coul, const double qqrd2e,
			const double g_ewald, const double cut_lj_innersq,
			const double denom_lj, double **epsilon,
			double **sigma, const bool mix_arithmetic) {
			CRMLMF.clear();
			gpu_mode=CRMLMF.device->gpu_mode();
			double gpu_split=CRMLMF.device->particle_split();
			int first_gpu=CRMLMF.device->first_device();
			int last_gpu=CRMLMF.device->last_device();
			int world_me=CRMLMF.device->world_me();
			int gpu_rank=CRMLMF.device->gpu_rank();
			int procs_per_gpu=CRMLMF.device->procs_per_gpu();

			CRMLMF.device->init_message(screen,"lj/charmm/coul/long",first_gpu,last_gpu);

			bool message=false;
			if (CRMLMF.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)
			CRMLMF.init(ntypes, cut_bothsq, host_lj1, host_lj2, host_lj3, host_lj4,
			offset, special_lj, inum, nall, 300, maxspecial, cell_size,
			gpu_split, screen, host_cut_ljsq, host_cut_coulsq,
			host_special_coul, qqrd2e, g_ewald, cut_lj_innersq, denom_lj,
			epsilon,sigma,mix_arithmetic);

			CRMLMF.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=CRMLMF.init(ntypes, cut_bothsq, host_lj1, host_lj2, host_lj3,
			host_lj4, offset, special_lj, inum, nall, 300,
			maxspecial, cell_size, gpu_split, screen,
			host_cut_ljsq, host_cut_coulsq, host_special_coul,
			qqrd2e, g_ewald, cut_lj_innersq, denom_lj, epsilon,
			sigma, mix_arithmetic);

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

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

			void crml_gpu_clear() {
			CRMLMF.clear();
			}

			int** crml_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_q, double boxlo,
			double *prd) {
			return CRMLMF.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_q, boxlo, prd);
			}

			void crml_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_q, const int nlocal,
			double boxlo, double prd) {
			CRMLMF.compute(ago,inum_full,nall,host_x,host_type,ilist,numj,firstneigh,
			eflag,vflag,eatom,vatom,host_start,cpu_time,success,host_q,
			nlocal,boxlo,prd);
			}

			double crml_gpu_bytes() {
			return CRMLMF.host_memory_usage();
			}

lammps/lib/gpu/crml_gpu.cpp84b5b0bef886lammm-devel

crml_gpu.cppView Options

lammps/lib/gpu/crml_gpu.cpp
84b5b0bef886lammm-devel

crml_gpu.cpp
View Options