lal_dpd_ext.cpp
8d9e3945dd74lammm-master

lal_dpd_ext.cpp
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			/***************************************************************************
			dpd_ext.cpp
			-------------------
			Trung Dac Nguyen (ORNL)

			Functions for LAMMPS access to dpd acceleration routines.

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

			begin : Jan 15, 2014
			email : nguyentd@ornl.gov
			***************************************************************************/

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

			#include "lal_dpd.h"

			using namespace std;
			using namespace LAMMPS_AL;

			static DPD<PRECISION,ACC_PRECISION> DPDMF;

			// ---------------------------------------------------------------------------
			// Allocate memory on host and device and copy constants to device
			// ---------------------------------------------------------------------------
			int dpd_gpu_init(const int ntypes, double cutsq, double host_a0,
			double host_gamma, double host_sigma, double **host_cut,
			double *special_lj, bool tstat_only, const int inum,
			const int nall, const int max_nbors, const int maxspecial,
			const double cell_size, int &gpu_mode, FILE *screen) {
			DPDMF.clear();
			gpu_mode=DPDMF.device->gpu_mode();
			double gpu_split=DPDMF.device->particle_split();
			int first_gpu=DPDMF.device->first_device();
			int last_gpu=DPDMF.device->last_device();
			int world_me=DPDMF.device->world_me();
			int gpu_rank=DPDMF.device->gpu_rank();
			int procs_per_gpu=DPDMF.device->procs_per_gpu();

			DPDMF.device->init_message(screen,"dpd",first_gpu,last_gpu);

			bool message=false;
			if (DPDMF.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=DPDMF.init(ntypes, cutsq, host_a0, host_gamma, host_sigma,
			host_cut, special_lj, tstat_only, inum, nall, 300,
			maxspecial, cell_size, gpu_split, screen);

			DPDMF.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=DPDMF.init(ntypes, cutsq, host_a0, host_gamma, host_sigma,
			host_cut, special_lj, tstat_only, inum, nall, 300,
			maxspecial, cell_size, gpu_split, screen);

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

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

			void dpd_gpu_clear() {
			DPDMF.clear();
			}

			int ** dpd_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,
			double **host_v, const double dtinvsqrt,
			const int seed, const int timestep,
			double boxlo, double prd) {
			return DPDMF.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_v, dtinvsqrt, seed, timestep, boxlo, prd);
			}

			void dpd_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, tagint *tag,
			double **host_v, const double dtinvsqrt,
			const int seed, const int timestep,
			const int nlocal, double boxlo, double prd) {
			DPDMF.compute(ago, inum_full, nall, host_x, host_type, ilist, numj,
			firstneigh, eflag, vflag, eatom, vatom, host_start, cpu_time, success,
			tag, host_v, dtinvsqrt, seed, timestep, nlocal, boxlo, prd);
			}

			void dpd_gpu_update_coeff(int ntypes, double host_a0, double host_gamma,
			double host_sigma, double host_cut)
			{
			DPDMF.update_coeff(ntypes,host_a0,host_gamma,host_sigma,host_cut);
			}

			double dpd_gpu_bytes() {
			return DPDMF.host_memory_usage();
			}

lammps/lib/gpu/lal_dpd_ext.cpp8d9e3945dd74lammm-master

lal_dpd_ext.cppView Options

lammps/lib/gpu/lal_dpd_ext.cpp
8d9e3945dd74lammm-master

lal_dpd_ext.cpp
View Options