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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12455 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2014-09-09 19:23:31 +00:00
parent 4f3c884aaa
commit b843c808a5
4 changed files with 84 additions and 60 deletions
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112
src/GPU/fix_gpu.cpp
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@ -80,68 +80,89 @@ FixGPU::FixGPU(LAMMPS *lmp, int narg, char **arg) :
if (lmp->citeme) lmp->citeme->add(cite_gpu_package);
if (lmp->cuda)
error->all(FLERR,"Cannot use fix GPU with USER-CUDA mode enabled");
error->all(FLERR,"Cannot use GPU package with USER-CUDA package enabled");
if (narg < 7) error->all(FLERR,"Illegal fix GPU command");
if (strcmp(arg[1],"all") != 0) error->all(FLERR,"Illegal fix GPU command");
if (narg < 4) error->all(FLERR,"Illegal package gpu command");
if (strcmp(arg[1],"all") != 0)
error->all(FLERR,"Illegal package gpu command");
int first_gpu, last_gpu;
if (strcmp(arg[3],"force") == 0)
_gpu_mode = GPU_FORCE;
else if (strcmp(arg[3],"force/neigh") == 0) {
_gpu_mode = GPU_NEIGH;
if (domain->triclinic)
error->all(FLERR,"Cannot use force/neigh with triclinic box");
} else if (strcmp(arg[3],"force/hybrid_neigh") == 0) {
_gpu_mode = GPU_HYB_NEIGH;
if (domain->triclinic)
error->all(FLERR,
"Cannot use force/hybrid_neigh with triclinic box");
} else
error->all(FLERR,"Illegal fix GPU command");
first_gpu = force->inumeric(FLERR,arg[4]);
last_gpu = force->inumeric(FLERR,arg[5]);
_particle_split = force->numeric(FLERR,arg[6]);
if (_particle_split==0 || _particle_split>1)
error->all(FLERR,"Illegal fix GPU command");
int ngpu = atoi(arg[3]);
if (ngpu <= 0) error->all(FLERR,"Illegal package gpu command");
int first_gpu = 0;
int last_gpu = ngpu-1;
// options
_gpu_mode = GPU_NEIGH;
_particle_split = 1.0;
int newtonflag = 0;
int nthreads = 1;
int threads_per_atom = -1;
double cell_size = -1;
int iarg = 7;
double binsize = -1;
char *opencl_flags = NULL;
int iarg = 4;
while (iarg < narg) {
if (iarg+2 > narg) error->all(FLERR,"Illegal fix GPU command");
if (strcmp(arg[iarg],"threads_per_atom") == 0)
if (strcmp(arg[iarg],"neigh") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal package gpu command");
if (strcmp(arg[iarg]+1,"yes") == 0) _gpu_mode = GPU_NEIGH;
else if (strcmp(arg[iarg]+1,"no") == 0) _gpu_mode = GPU_FORCE;
else if (strcmp(arg[iarg]+1,"hybrid") == 0) _gpu_mode = GPU_HYB_NEIGH;
else error->all(FLERR,"Illegal package gpu command");
iarg += 2;
} else if (strcmp(arg[iarg],"split") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal package gpu command");
_particle_split = force->numeric(FLERR,arg[iarg+1]);
if (_particle_split <= 0.0 || _particle_split > 1.0)
error->all(FLERR,"Illegal package GPU command");
iarg += 2;
} else if (strcmp(arg[iarg],"newton") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal package gpu command");
if (strcmp(arg[iarg]+1,"off") == 0) newtonflag = 0;
else if (strcmp(arg[iarg]+1,"on") == 0) newtonflag = 1;
iarg += 2;
} else if (strcmp(arg[iarg],"gpuID") == 0) {
if (iarg+3 > narg) error->all(FLERR,"Illegal package gpu command");
first_gpu = force->inumeric(FLERR,arg[iarg+1]);
last_gpu = force->inumeric(FLERR,arg[iarg+2]);
iarg += 3;
} else if (strcmp(arg[iarg],"tpa") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal package gpu command");
threads_per_atom = force->inumeric(FLERR,arg[iarg+1]);
else if (strcmp(arg[iarg],"nthreads") == 0)
iarg += 2;
} else if (strcmp(arg[iarg],"nthreads") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal package gpu command");
nthreads = force->inumeric(FLERR,arg[iarg+1]);
else if (strcmp(arg[iarg],"cellsize") == 0)
cell_size = force->numeric(FLERR,arg[iarg+1]);
else if (strcmp(arg[iarg],"device") == 0)
if (nthreads < 1) error->all(FLERR,"Illegal fix GPU command");
iarg += 2;
} else if (strcmp(arg[iarg],"binsize") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal package gpu command");
binsize = force->numeric(FLERR,arg[iarg+1]);
if (binsize <= 0.0) error->all(FLERR,"Illegal fix GPU command");
iarg += 2;
} else if (strcmp(arg[iarg],"device") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal package gpu command");
opencl_flags = arg[iarg+1];
else
error->all(FLERR,"Illegal fix GPU command");
iarg += 2;
iarg += 2;
} else error->all(FLERR,"Illegal package gpu command");
}
if (nthreads < 1)
error->all(FLERR,"Illegal fix GPU command");
// error check
if ((_gpu_mode == GPU_NEIGH || _gpu_mode == GPU_HYB_NEIGH) &&
domain->triclinic)
error->all(FLERR,"Cannot use package gpu neigh yes with triclinic box");
#ifndef _OPENMP
if (nthreads > 1)
error->all(FLERR,"No OpenMP support compiled in");
#endif
// pass params to GPU library
int gpu_flag = lmp_init_device(universe->uworld, world, first_gpu, last_gpu,
_gpu_mode, _particle_split, nthreads,
threads_per_atom, cell_size, opencl_flags);
threads_per_atom, binsize, opencl_flags);
GPU_EXTRA::check_flag(gpu_flag,error,world);
}
@ -214,10 +235,9 @@ void FixGPU::setup(int vflag)
error->all(FLERR,
"Cannot use neigh_modify exclude with GPU neighbor builds");
if (strstr(update->integrate_style,"verlet"))
post_force(vflag);
if (strstr(update->integrate_style,"verlet")) post_force(vflag);
else {
// In setup only, all forces calculated on gpu are put in the outer level
// in setup only, all forces calculated on GPU are put in the outer level
((Respa *) update->integrate)->copy_flevel_f(_nlevels_respa-1);
post_force(vflag);
((Respa *) update->integrate)->copy_f_flevel(_nlevels_respa-1);
@ -273,7 +293,7 @@ void FixGPU::post_force_respa(int vflag, int ilevel, int iloop)
double FixGPU::memory_usage()
{
double bytes = 0.0;
// Memory usage currently returned by pair routine
// memory usage currently returned by pair routine
return bytes;
}