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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12656 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2014-10-29 15:48:20 +00:00
parent 7510ec7960
commit 711e9ea3a1
3 changed files with 36 additions and 10 deletions
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32
src/GPU/fix_gpu.cpp
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@ -40,7 +40,8 @@ extern int lmp_init_device(MPI_Comm world, MPI_Comm replica,
const int first_gpu, const int last_gpu,
const int gpu_mode, const double particle_split,
const int nthreads, const int t_per_atom,
const double cell_size, char *opencl_flags);
const double cell_size, char *opencl_flags,
const int block_pair);
extern void lmp_clear_device();
extern double lmp_gpu_forces(double **f, double **tor, double *eatom,
double **vatom, double *virial, double &ecoul);
@ -98,6 +99,7 @@ FixGPU::FixGPU(LAMMPS *lmp, int narg, char **arg) :
int threads_per_atom = -1;
double binsize = 0.0;
char *opencl_flags = NULL;
int block_pair = -1;
int iarg = 4;
while (iarg < narg) {
@ -142,15 +144,13 @@ FixGPU::FixGPU(LAMMPS *lmp, int narg, char **arg) :
if (iarg+2 > narg) error->all(FLERR,"Illegal package gpu command");
opencl_flags = arg[iarg+1];
iarg += 2;
} else if (strcmp(arg[iarg],"blocksize") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal package gpu command");
block_pair = force->inumeric(FLERR,arg[iarg+1]);
iarg += 2;
} else error->all(FLERR,"Illegal package 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");
@ -171,7 +171,8 @@ FixGPU::FixGPU(LAMMPS *lmp, int narg, char **arg) :
if (binsize == 0.0) binsize = -1.0;
int gpu_flag = lmp_init_device(universe->uworld, world, first_gpu, last_gpu,
_gpu_mode, _particle_split, nthreads,
threads_per_atom, binsize, opencl_flags);
threads_per_atom, binsize, opencl_flags,
block_pair);
GPU_EXTRA::check_flag(gpu_flag,error,world);
}
@ -215,6 +216,17 @@ void FixGPU::init()
error->all(FLERR,"GPU split param must be positive "
"for hybrid pair styles");
// neighbor list builds on the GPU with triclinic box is not yet supported
if ((_gpu_mode == GPU_NEIGH || _gpu_mode == GPU_HYB_NEIGH) &&
domain->triclinic)
error->all(FLERR,"Cannot use package gpu neigh yes with triclinic box");
// give a warning if no pair style is defined
if (!force->pair)
error->warning(FLERR,"Using package gpu without any pair style defined");
// make sure fdotr virial is not accumulated multiple times
if (force->pair_match("hybrid",1) != NULL) {
@ -246,7 +258,7 @@ void FixGPU::setup(int 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);
@ -264,6 +276,8 @@ void FixGPU::min_setup(int vflag)
void FixGPU::post_force(int vflag)
{
if (!force->pair) return;
timer->stamp();
double lvirial[6];
for (int i = 0; i < 6; i++) lvirial[i] = 0.0;