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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12470 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2014-09-10 17:30:53 +00:00
parent 8a80ed4612
commit fbad8a44c8
1 changed files with 11 additions and 2 deletions
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13
src/GPU/fix_gpu.cpp
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@ -94,6 +94,7 @@ FixGPU::FixGPU(LAMMPS *lmp, int narg, char **arg) :
_gpu_mode = GPU_NEIGH;
_particle_split = 1.0;
int nthreads = 1;
int newtonflag = 0;
int threads_per_atom = -1;
double binsize = -1;
char *opencl_flags = NULL;
@ -113,6 +114,11 @@ FixGPU::FixGPU(LAMMPS *lmp, int narg, char **arg) :
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;
else error->all(FLERR,"Illegal package gpu command");
} 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]);
@ -150,9 +156,12 @@ FixGPU::FixGPU(LAMMPS *lmp, int narg, char **arg) :
error->all(FLERR,"No OpenMP support compiled in");
#endif
// set newton_pair = 0 since required by all GPU pair styles
// set newton pair flag
// require newtonflag = 0 since currently required by all GPU pair styles
force->newton_pair = 0;
if (newtonflag == 1) error->all(FLERR,"Illegal package gpu command");
force->newton_pair = newtonflag;
if (force->newton_pair || force->newton_bond) force->newton = 1;
else force->newton = 0;