lal_dipole_lj_ext.cpp
28194a14eb82lammm-master

lal_dipole_lj_ext.cpp
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			/***************************************************************************
			dipole_lj_ext.cpp
			-------------------
			Trung Dac Nguyen (ORNL)

			Functions for LAMMPS access to dipole/cut acceleration routines.

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

			begin :
			email : nguyentd@ornl.gov
			***************************************************************************/

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

			#include "lal_dipole_lj.h"

			using namespace std;
			using namespace LAMMPS_AL;

			static DipoleLJ<PRECISION,ACC_PRECISION> DPLMF;

			// ---------------------------------------------------------------------------
			// Allocate memory on host and device and copy constants to device
			// ---------------------------------------------------------------------------
			int dpl_gpu_init(const int ntypes, double cutsq, 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) {
			DPLMF.clear();
			gpu_mode=DPLMF.device->gpu_mode();
			double gpu_split=DPLMF.device->particle_split();
			int first_gpu=DPLMF.device->first_device();
			int last_gpu=DPLMF.device->last_device();
			int world_me=DPLMF.device->world_me();
			int gpu_rank=DPLMF.device->gpu_rank();
			int procs_per_gpu=DPLMF.device->procs_per_gpu();

			DPLMF.device->init_message(screen,"dipole/cut",first_gpu,last_gpu);

			bool message=false;
			if (DPLMF.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=DPLMF.init(ntypes, cutsq, 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);

			DPLMF.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=DPLMF.init(ntypes, cutsq, 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);

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

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

			void dpl_gpu_clear() {
			DPLMF.clear();
			}

			int** dpl_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_q, double *host_mu,
			double boxlo, double prd) {
			return DPLMF.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, host_mu, boxlo, prd);
			}

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

			double dpl_gpu_bytes() {
			return DPLMF.host_memory_usage();
			}

lammps/lib/gpu/lal_dipole_lj_ext.cpp28194a14eb82lammm-master

lal_dipole_lj_ext.cppView Options

lammps/lib/gpu/lal_dipole_lj_ext.cpp
28194a14eb82lammm-master

lal_dipole_lj_ext.cpp
View Options