lal_zbl_ext.cpp
7d1c34b5098dlammm-master

lal_zbl_ext.cpp
View Options

			/***************************************************************************
			zbl_ext.cpp
			-------------------
			Trung Dac Nguyen

			Functions for LAMMPS access to zbl acceleration routines.

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

			begin :
			email : ndactrung@gmail.com
			***************************************************************************/

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

			#include "lal_zbl.h"

			using namespace std;
			using namespace LAMMPS_AL;

			static ZBL<PRECISION,ACC_PRECISION> ZBLMF;

			// ---------------------------------------------------------------------------
			// Allocate memory on host and device and copy constants to device
			// ---------------------------------------------------------------------------
			int zbl_gpu_init(const int ntypes, double cutsq, double host_sw1,
			double host_sw2, double host_sw3, double host_sw4, double host_sw5,
			double host_d1a, double host_d2a, double host_d3a, double host_d4a,
			double **host_zze, double cut_globalsq, double cut_innersq, double cut_inner,
			const int inum, const int nall, const int max_nbors,
			const int maxspecial, const double cell_size, int &gpu_mode, FILE *screen) {
			ZBLMF.clear();
			gpu_mode=ZBLMF.device->gpu_mode();
			double gpu_split=ZBLMF.device->particle_split();
			int first_gpu=ZBLMF.device->first_device();
			int last_gpu=ZBLMF.device->last_device();
			int world_me=ZBLMF.device->world_me();
			int gpu_rank=ZBLMF.device->gpu_rank();
			int procs_per_gpu=ZBLMF.device->procs_per_gpu();

			ZBLMF.device->init_message(screen,"zbl",first_gpu,last_gpu);

			bool message=false;
			if (ZBLMF.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=ZBLMF.init(ntypes, cutsq, host_sw1, host_sw2, host_sw3, host_sw4,
			host_sw5, host_d1a, host_d2a, host_d3a, host_d4a, host_zze,
			cut_globalsq, cut_innersq, cut_inner,
			inum, nall, 300, maxspecial, cell_size, gpu_split, screen);

			ZBLMF.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=ZBLMF.init(ntypes, cutsq, host_sw1, host_sw2, host_sw3, host_sw4,
			host_sw5, host_d1a, host_d2a, host_d3a, host_d4a, host_zze,
			cut_globalsq, cut_innersq, cut_inner,
			inum, nall, 300, maxspecial, cell_size, gpu_split, screen);

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

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

			void zbl_gpu_clear() {
			ZBLMF.clear();
			}

			int ** zbl_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) {
			return ZBLMF.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);
			}

			void zbl_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) {
			ZBLMF.compute(ago,inum_full,nall,host_x,host_type,ilist,numj,
			firstneigh,eflag,vflag,eatom,vatom,host_start,cpu_time,success);
			}

			double zbl_gpu_bytes() {
			return ZBLMF.host_memory_usage();
			}

lammps/lib/gpu/lal_zbl_ext.cpp7d1c34b5098dlammm-master

lal_zbl_ext.cppView Options

lammps/lib/gpu/lal_zbl_ext.cpp
7d1c34b5098dlammm-master

lal_zbl_ext.cpp
View Options