git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14060 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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sjplimp
143
lib/gpu/lal_eam_alloy_ext.cpp
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143
lib/gpu/lal_eam_alloy_ext.cpp
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/***************************************************************************
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eam_fs_ext.cpp
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-------------------
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Trung Dac Nguyen, W. Michael Brown (ORNL)
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Functions for LAMMPS access to buck acceleration routines.
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__________________________________________________________________________
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This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
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__________________________________________________________________________
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begin :
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email : brownw@ornl.gov nguyentd@ornl.gov
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***************************************************************************/
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#include <iostream>
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#include <cassert>
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#include <math.h>
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#include "lal_eam.h"
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using namespace std;
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using namespace LAMMPS_AL;
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static EAM<PRECISION,ACC_PRECISION> EAMALMF;
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// ---------------------------------------------------------------------------
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// Allocate memory on host and device and copy constants to device
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// ---------------------------------------------------------------------------
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int eam_alloy_gpu_init(const int ntypes, double host_cutforcesq,
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int **host_type2rhor, int **host_type2z2r, int *host_type2frho,
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double ***host_rhor_spline, double ***host_z2r_spline,
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double ***host_frho_spline,
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double rdr, double rdrho, double rhomax, int nrhor,
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int nrho, int nz2r, int nfrho, int nr,
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const int nlocal, const int nall, const int max_nbors,
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const int maxspecial, const double cell_size,
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int &gpu_mode, FILE *screen, int &fp_size) {
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EAMALMF.clear();
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gpu_mode=EAMALMF.device->gpu_mode();
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double gpu_split=EAMALMF.device->particle_split();
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int first_gpu=EAMALMF.device->first_device();
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int last_gpu=EAMALMF.device->last_device();
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int world_me=EAMALMF.device->world_me();
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int gpu_rank=EAMALMF.device->gpu_rank();
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int procs_per_gpu=EAMALMF.device->procs_per_gpu();
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// disable host/device split for now
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if (gpu_split != 1.0)
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return -8;
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fp_size=sizeof(PRECISION);
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EAMALMF.device->init_message(screen,"eam/alloy",first_gpu,last_gpu);
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bool message=false;
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if (EAMALMF.device->replica_me()==0 && screen)
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message=true;
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if (message) {
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fprintf(screen,"Initializing Device and compiling on process 0...");
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fflush(screen);
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}
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int init_ok=0;
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if (world_me==0)
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init_ok=EAMALMF.init(ntypes, host_cutforcesq, host_type2rhor, host_type2z2r,
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host_type2frho, host_rhor_spline, host_z2r_spline,
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host_frho_spline, rdr, rdrho, rhomax, nrhor, nrho, nz2r,
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nfrho, nr, nlocal, nall, 300, maxspecial, cell_size,
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gpu_split, screen);
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EAMALMF.device->world_barrier();
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if (message)
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fprintf(screen,"Done.\n");
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for (int i=0; i<procs_per_gpu; i++) {
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if (message) {
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if (last_gpu-first_gpu==0)
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fprintf(screen,"Initializing Device %d on core %d...",first_gpu,i);
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else
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fprintf(screen,"Initializing Devices %d-%d on core %d...",first_gpu,
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last_gpu,i);
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fflush(screen);
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}
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if (gpu_rank==i && world_me!=0)
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init_ok=EAMALMF.init(ntypes, host_cutforcesq, host_type2rhor, host_type2z2r,
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host_type2frho, host_rhor_spline, host_z2r_spline,
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host_frho_spline, rdr, rdrho, rhomax, nrhor, nrho,
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nz2r, nfrho, nr, nlocal, nall, 300, maxspecial,
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cell_size, gpu_split, screen);
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EAMALMF.device->gpu_barrier();
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if (message)
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fprintf(screen,"Done.\n");
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}
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if (message)
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fprintf(screen,"\n");
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if (init_ok==0)
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EAMALMF.estimate_gpu_overhead();
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return init_ok;
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}
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void eam_alloy_gpu_clear() {
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EAMALMF.clear();
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}
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int ** eam_alloy_gpu_compute_n(const int ago, const int inum_full,
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const int nall, double **host_x, int *host_type,
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double *sublo, double *subhi, tagint *tag, int **nspecial,
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tagint **special, const bool eflag, const bool vflag,
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const bool eatom, const bool vatom, int &host_start,
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int **ilist, int **jnum, const double cpu_time,
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bool &success, int &inum, void **fp_ptr) {
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return EAMALMF.compute(ago, inum_full, nall, host_x, host_type, sublo,
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subhi, tag, nspecial, special, eflag, vflag, eatom,
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vatom, host_start, ilist, jnum, cpu_time, success,
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inum, fp_ptr);
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}
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void eam_alloy_gpu_compute(const int ago, const int inum_full, const int nlocal,
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const int nall, double **host_x, int *host_type,
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int *ilist, int *numj, int **firstneigh, const bool eflag,
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const bool vflag, const bool eatom, const bool vatom,
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int &host_start, const double cpu_time, bool &success,
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void **fp_ptr) {
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EAMALMF.compute(ago,inum_full,nlocal,nall,host_x,host_type,ilist,numj,
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firstneigh,eflag,vflag,eatom,vatom,host_start,cpu_time,success,
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fp_ptr);
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}
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void eam_alloy_gpu_compute_force(int *ilist, const bool eflag, const bool vflag,
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const bool eatom, const bool vatom) {
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EAMALMF.compute2(ilist, eflag, vflag, eatom, vatom);
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}
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double eam_alloy_gpu_bytes() {
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return EAMALMF.host_memory_usage();
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}
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143
lib/gpu/lal_eam_fs_ext.cpp
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143
lib/gpu/lal_eam_fs_ext.cpp
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@ -0,0 +1,143 @@
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/***************************************************************************
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eam_fs_ext.cpp
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-------------------
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Trung Dac Nguyen, W. Michael Brown (ORNL)
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Functions for LAMMPS access to buck acceleration routines.
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__________________________________________________________________________
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This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
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__________________________________________________________________________
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begin :
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email : brownw@ornl.gov nguyentd@ornl.gov
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***************************************************************************/
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#include <iostream>
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#include <cassert>
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#include <math.h>
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#include "lal_eam.h"
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using namespace std;
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using namespace LAMMPS_AL;
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static EAM<PRECISION,ACC_PRECISION> EAMFSMF;
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// ---------------------------------------------------------------------------
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// Allocate memory on host and device and copy constants to device
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// ---------------------------------------------------------------------------
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int eam_fs_gpu_init(const int ntypes, double host_cutforcesq,
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int **host_type2rhor, int **host_type2z2r, int *host_type2frho,
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double ***host_rhor_spline, double ***host_z2r_spline,
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double ***host_frho_spline,
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double rdr, double rdrho, double rhomax, int nrhor,
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int nrho, int nz2r, int nfrho, int nr,
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const int nlocal, const int nall, const int max_nbors,
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const int maxspecial, const double cell_size,
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int &gpu_mode, FILE *screen, int &fp_size) {
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EAMFSMF.clear();
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gpu_mode=EAMFSMF.device->gpu_mode();
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double gpu_split=EAMFSMF.device->particle_split();
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int first_gpu=EAMFSMF.device->first_device();
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int last_gpu=EAMFSMF.device->last_device();
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int world_me=EAMFSMF.device->world_me();
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int gpu_rank=EAMFSMF.device->gpu_rank();
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int procs_per_gpu=EAMFSMF.device->procs_per_gpu();
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// disable host/device split for now
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if (gpu_split != 1.0)
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return -8;
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fp_size=sizeof(PRECISION);
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EAMFSMF.device->init_message(screen,"eam/fs",first_gpu,last_gpu);
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bool message=false;
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if (EAMFSMF.device->replica_me()==0 && screen)
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message=true;
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if (message) {
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fprintf(screen,"Initializing Device and compiling on process 0...");
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fflush(screen);
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}
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int init_ok=0;
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if (world_me==0)
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init_ok=EAMFSMF.init(ntypes, host_cutforcesq, host_type2rhor, host_type2z2r,
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host_type2frho, host_rhor_spline, host_z2r_spline,
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host_frho_spline, rdr, rdrho, rhomax, nrhor, nrho, nz2r,
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nfrho, nr, nlocal, nall, 300, maxspecial, cell_size,
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gpu_split, screen);
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EAMFSMF.device->world_barrier();
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if (message)
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fprintf(screen,"Done.\n");
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for (int i=0; i<procs_per_gpu; i++) {
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if (message) {
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if (last_gpu-first_gpu==0)
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fprintf(screen,"Initializing Device %d on core %d...",first_gpu,i);
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else
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fprintf(screen,"Initializing Devices %d-%d on core %d...",first_gpu,
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last_gpu,i);
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fflush(screen);
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}
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if (gpu_rank==i && world_me!=0)
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init_ok=EAMFSMF.init(ntypes, host_cutforcesq, host_type2rhor, host_type2z2r,
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host_type2frho, host_rhor_spline, host_z2r_spline,
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host_frho_spline, rdr, rdrho, rhomax, nrhor, nrho,
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nz2r, nfrho, nr, nlocal, nall, 300, maxspecial,
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cell_size, gpu_split, screen);
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EAMFSMF.device->gpu_barrier();
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if (message)
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fprintf(screen,"Done.\n");
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}
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if (message)
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fprintf(screen,"\n");
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if (init_ok==0)
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EAMFSMF.estimate_gpu_overhead();
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return init_ok;
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}
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void eam_fs_gpu_clear() {
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EAMFSMF.clear();
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}
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int ** eam_fs_gpu_compute_n(const int ago, const int inum_full,
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const int nall, double **host_x, int *host_type,
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double *sublo, double *subhi, tagint *tag, int **nspecial,
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tagint **special, const bool eflag, const bool vflag,
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const bool eatom, const bool vatom, int &host_start,
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int **ilist, int **jnum, const double cpu_time,
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bool &success, int &inum, void **fp_ptr) {
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return EAMFSMF.compute(ago, inum_full, nall, host_x, host_type, sublo,
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subhi, tag, nspecial, special, eflag, vflag, eatom,
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vatom, host_start, ilist, jnum, cpu_time, success,
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inum, fp_ptr);
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}
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void eam_fs_gpu_compute(const int ago, const int inum_full, const int nlocal,
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const int nall, double **host_x, int *host_type,
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int *ilist, int *numj, int **firstneigh, const bool eflag,
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const bool vflag, const bool eatom, const bool vatom,
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int &host_start, const double cpu_time, bool &success,
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void **fp_ptr) {
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EAMFSMF.compute(ago,inum_full,nlocal,nall,host_x,host_type,ilist,numj,
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firstneigh,eflag,vflag,eatom,vatom,host_start,cpu_time,success,
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fp_ptr);
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}
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void eam_fs_gpu_compute_force(int *ilist, const bool eflag, const bool vflag,
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const bool eatom, const bool vatom) {
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EAMFSMF.compute2(ilist, eflag, vflag, eatom, vatom);
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}
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double eam_fs_gpu_bytes() {
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return EAMFSMF.host_memory_usage();
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}
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