lal_eam_ext.cpp
24264fe566d7lammm-devel

lal_eam_ext.cpp
View Options

			// **************************************************************************
			// lal_eam_ext.cpp
			// -------------------
			// W. Michael Brown, Trung Dac Nguyen (ORNL)
			//
			// Class for acceleration of the eam pair style
			//
			// __________________________________________________________________________
			// This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
			// __________________________________________________________________________
			//
			// begin :
			// email : brownw@ornl.gov nguyentd@ornl.gov
			// ***************************************************************************/

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

			#include "lal_eam.h"

			using namespace std;
			using namespace LAMMPS_AL;

			static EAM<PRECISION,ACC_PRECISION> EAMMF;

			// ---------------------------------------------------------------------------
			// Allocate memory on host and device and copy constants to device
			// ---------------------------------------------------------------------------
			int eam_gpu_init(const int ntypes, double host_cutforcesq,
			int host_type2rhor, int host_type2z2r, int *host_type2frho,
			double *host_rhor_spline, double *host_z2r_spline,
			double ***host_frho_spline,
			double rdr, double rdrho, int nrhor,
			int nrho, int nz2r, int nfrho, int nr,
			const int nlocal, const int nall, const int max_nbors,
			const int maxspecial, const double cell_size,
			int &gpu_mode, FILE *screen) {
			EAMMF.clear();
			gpu_mode=EAMMF.device->gpu_mode();
			double gpu_split=EAMMF.device->particle_split();
			int first_gpu=EAMMF.device->first_device();
			int last_gpu=EAMMF.device->last_device();
			int world_me=EAMMF.device->world_me();
			int gpu_rank=EAMMF.device->gpu_rank();
			int procs_per_gpu=EAMMF.device->procs_per_gpu();

			EAMMF.device->init_message(screen,"eam",first_gpu,last_gpu);

			bool message=false;
			if (EAMMF.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=EAMMF.init(ntypes, host_cutforcesq,
			host_type2rhor, host_type2z2r, host_type2frho,
			host_rhor_spline, host_z2r_spline,
			host_frho_spline,
			rdr, rdrho, nrhor, nrho, nz2r, nfrho, nr,
			nlocal, nall, 300, maxspecial,
			cell_size, gpu_split, screen);

			EAMMF.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=EAMMF.init(ntypes, host_cutforcesq,
			host_type2rhor, host_type2z2r, host_type2frho,
			host_rhor_spline, host_z2r_spline,
			host_frho_spline,
			rdr, rdrho, nrhor, nrho, nz2r, nfrho, nr,
			nlocal, nall, 300, maxspecial,
			cell_size, gpu_split, screen);

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

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

			void eam_gpu_clear() {
			EAMMF.clear();
			}

			int ** eam_gpu_compute_energy_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_fp, double boxlo,
			double *prd, int &inum) {
			return EAMMF.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_fp, boxlo, prd, inum);
			}

			void eam_gpu_compute_energy(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_fp,
			const int nlocal, double boxlo, double prd) {
			EAMMF.compute(ago,inum_full,nall,host_x,host_type,ilist,numj,
			firstneigh,eflag,vflag,eatom,vatom,host_start,cpu_time,success,
			host_fp,nlocal,boxlo,prd);
			}

			void eam_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_fp, double boxlo,
			double *prd, int inum) {
			EAMMF.compute2(NULL, eflag, vflag, eatom, vatom, host_fp);
			}

			void eam_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_fp,
			const int nlocal, double boxlo, double prd) {
			EAMMF.compute2(ilist, eflag, vflag, eatom, vatom, host_fp);
			}

			double eam_gpu_bytes() {
			return EAMMF.host_memory_usage();
			}

lammps/lib/gpu/lal_eam_ext.cpp24264fe566d7lammm-devel

lal_eam_ext.cppView Options

lammps/lib/gpu/lal_eam_ext.cpp
24264fe566d7lammm-devel

lal_eam_ext.cpp
View Options