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alternate implementation of pair/only option (for KOKKOS and GPU)

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Axel Kohlmeyer
2020-12-17 22:39:36 -05:00
parent 79833f9b83
commit 96fa85f61c
6 changed files with 48 additions and 6 deletions
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12
src/GPU/fix_gpu.cpp
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@ -120,6 +120,7 @@ FixGPU::FixGPU(LAMMPS *lmp, int narg, char **arg) :
double binsize = 0.0;
char *opencl_flags = nullptr;
int block_pair = -1;
int pair_only_flag = 0;
int iarg = 4;
while (iarg < narg) {
@ -169,6 +170,12 @@ FixGPU::FixGPU(LAMMPS *lmp, int narg, char **arg) :
if (iarg+2 > narg) error->all(FLERR,"Illegal package gpu command");
block_pair = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
iarg += 2;
} else if (strcmp(arg[iarg],"pair/only") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal package gpu command");
if (strcmp(arg[iarg+1],"off") == 0) pair_only_flag = 0;
else if (strcmp(arg[iarg+1],"on") == 0) pair_only_flag = 1;
else error->all(FLERR,"Illegal package gpu command");
iarg += 2;
} else error->all(FLERR,"Illegal package gpu command");
}
@ -186,6 +193,11 @@ FixGPU::FixGPU(LAMMPS *lmp, int narg, char **arg) :
if (force->newton_pair || force->newton_bond) force->newton = 1;
else force->newton = 0;
if (pair_only_flag) {
lmp->suffixp = lmp->suffix;
lmp->suffix = nullptr;
}
// pass params to GPU library
// change binsize default (0.0) to -1.0 used by GPU lib