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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15248 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2016-07-01 23:27:26 +00:00
parent 8366b35459
commit 9656958169
245 changed files with 4890 additions and 4832 deletions
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32
lib/gpu/lal_eam_ext.cpp
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@ -9,7 +9,7 @@
This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
__________________________________________________________________________
begin :
begin :
email : brownw@ornl.gov nguyentd@ornl.gov
***************************************************************************/
@ -27,14 +27,14 @@ static EAM<PRECISION,ACC_PRECISION> EAMMF;
// ---------------------------------------------------------------------------
// Allocate memory on host and device and copy constants to device
// ---------------------------------------------------------------------------
int eam_gpu_init(const int ntypes, double host_cutforcesq,
int eam_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,
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) {
EAMMF.clear();
gpu_mode=EAMMF.device->gpu_mode();
@ -46,11 +46,11 @@ int eam_gpu_init(const int ntypes, double host_cutforcesq,
int procs_per_gpu=EAMMF.device->procs_per_gpu();
// disable host/device split for now
if (gpu_split != 1.0)
if (gpu_split != 1.0)
return -8;
fp_size=sizeof(PRECISION);
EAMMF.device->init_message(screen,"eam",first_gpu,last_gpu);
bool message=false;
@ -66,7 +66,7 @@ int eam_gpu_init(const int ntypes, double host_cutforcesq,
if (world_me==0)
init_ok=EAMMF.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,
host_frho_spline, rdr, rdrho, rhomax, nrhor, nrho, nz2r,
nfrho, nr, nlocal, nall, 300, maxspecial, cell_size,
gpu_split, screen);
@ -86,12 +86,12 @@ int eam_gpu_init(const int ntypes, double host_cutforcesq,
if (gpu_rank==i && world_me!=0)
init_ok=EAMMF.init(ntypes, host_cutforcesq, host_type2rhor, host_type2z2r,
host_type2frho, host_rhor_spline, host_z2r_spline,
host_frho_spline, rdr, rdrho, rhomax, nrhor, nrho,
host_frho_spline, rdr, rdrho, rhomax, nrhor, nrho,
nz2r, nfrho, nr, nlocal, nall, 300, maxspecial,
cell_size, gpu_split, screen);
EAMMF.device->gpu_barrier();
if (message)
if (message)
fprintf(screen,"Done.\n");
}
if (message)
@ -108,7 +108,7 @@ void eam_gpu_clear() {
int ** eam_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,
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,
@ -117,10 +117,10 @@ int ** eam_gpu_compute_n(const int ago, const int inum_full,
subhi, tag, nspecial, special, eflag, vflag, eatom,
vatom, host_start, ilist, jnum, cpu_time, success,
inum, fp_ptr);
}
}
void eam_gpu_compute(const int ago, const int inum_full, const int nlocal,
const int nall, double **host_x, int *host_type,
void eam_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,