lal_eam_alloy_ext.cpp
01bc05a7fc76master

lal_eam_alloy_ext.cpp
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			/***************************************************************************
			eam_fs_ext.cpp
			-------------------
			Trung Dac Nguyen, W. Michael Brown (ORNL)

			Functions for LAMMPS access to buck acceleration routines.

			__________________________________________________________________________
			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> EAMALMF;

			// ---------------------------------------------------------------------------
			// Allocate memory on host and device and copy constants to device
			// ---------------------------------------------------------------------------
			int eam_alloy_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, double rhomax, 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, int &fp_size) {
			EAMALMF.clear();
			gpu_mode=EAMALMF.device->gpu_mode();
			double gpu_split=EAMALMF.device->particle_split();
			int first_gpu=EAMALMF.device->first_device();
			int last_gpu=EAMALMF.device->last_device();
			int world_me=EAMALMF.device->world_me();
			int gpu_rank=EAMALMF.device->gpu_rank();
			int procs_per_gpu=EAMALMF.device->procs_per_gpu();

			// disable host/device split for now
			if (gpu_split != 1.0)
			return -8;

			fp_size=sizeof(PRECISION);

			EAMALMF.device->init_message(screen,"eam/alloy",first_gpu,last_gpu);

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

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

			int init_ok=0;
			if (world_me==0)
			init_ok=EAMALMF.init(ntypes, host_cutforcesq, host_type2rhor, host_type2z2r,
			host_type2frho, host_rhor_spline, host_z2r_spline,
			host_frho_spline, rdr, rdrho, rhomax, nrhor, nrho, nz2r,
			nfrho, nr, nlocal, nall, 300, maxspecial, cell_size,
			gpu_split, screen);

			EAMALMF.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 Device %d on core %d...",first_gpu,i);
			else
			fprintf(screen,"Initializing Devices %d-%d on core %d...",first_gpu,
			last_gpu,i);
			fflush(screen);
			}
			if (gpu_rank==i && world_me!=0)
			init_ok=EAMALMF.init(ntypes, host_cutforcesq, host_type2rhor, host_type2z2r,
			host_type2frho, host_rhor_spline, host_z2r_spline,
			host_frho_spline, rdr, rdrho, rhomax, nrhor, nrho,
			nz2r, nfrho, nr, nlocal, nall, 300, maxspecial,
			cell_size, gpu_split, screen);

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

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

			void eam_alloy_gpu_clear() {
			EAMALMF.clear();
			}

			int ** eam_alloy_gpu_compute_n(const int ago, const int inum_full,
			const int nall, double *host_x, int host_type,
			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, int &inum, void **fp_ptr) {
			return EAMALMF.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,
			inum, fp_ptr);
			}

			void eam_alloy_gpu_compute(const int ago, const int inum_full, const int nlocal,
			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,
			void **fp_ptr) {
			EAMALMF.compute(ago,inum_full,nlocal,nall,host_x,host_type,ilist,numj,
			firstneigh,eflag,vflag,eatom,vatom,host_start,cpu_time,success,
			fp_ptr);
			}

			void eam_alloy_gpu_compute_force(int *ilist, const bool eflag, const bool vflag,
			const bool eatom, const bool vatom) {
			EAMALMF.compute2(ilist, eflag, vflag, eatom, vatom);
			}


			double eam_alloy_gpu_bytes() {
			return EAMALMF.host_memory_usage();
			}

lammps/lib/gpu/lal_eam_alloy_ext.cpp01bc05a7fc76master

lal_eam_alloy_ext.cppView Options

lammps/lib/gpu/lal_eam_alloy_ext.cpp
01bc05a7fc76master

lal_eam_alloy_ext.cpp
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