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Fixing issue from recent GPU package update with OMP_NUM_THREADS env being overridden in GPU library.

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Fixing race condition with OpenMP for GPU styles using torque (missed in regression tests due to the first fix)
Documenting GPU package option for setting the number of threads (consistent with USER-INTEL and USER-OMP).
This commit is contained in:
Michael Brown
2021-02-18 21:08:18 -08:00
parent 53fdaa5741
commit 45c782308c
6 changed files with 77 additions and 85 deletions
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27
src/GPU/fix_gpu.cpp
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@ -32,16 +32,18 @@
#include "citeme.h"
#include "error.h"
#if (LAL_USE_OMP == 1)
#include <omp.h>
#endif
using namespace LAMMPS_NS;
using namespace FixConst;
enum{GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH};
extern int lmp_init_device(MPI_Comm world, MPI_Comm replica,
const int ngpu, const int first_gpu_id,
const int gpu_mode, const double particle_split,
const int nthreads, const int t_per_atom,
extern int lmp_init_device(MPI_Comm world, MPI_Comm replica, const int ngpu,
const int first_gpu_id, const int gpu_mode,
const double particle_split, const int t_per_atom,
const double cell_size, char *opencl_args,
const int ocl_platform, char *device_type_flags,
const int block_pair);
@ -123,7 +125,7 @@ FixGPU::FixGPU(LAMMPS *lmp, int narg, char **arg) :
_gpu_mode = GPU_NEIGH;
_particle_split = 1.0;
int nthreads = 1;
int nthreads = 0;
int newtonflag = 0;
int threads_per_atom = -1;
double binsize = 0.0;
@ -167,10 +169,10 @@ FixGPU::FixGPU(LAMMPS *lmp, int narg, char **arg) :
if (iarg+2 > narg) error->all(FLERR,"Illegal package gpu command");
threads_per_atom = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
iarg += 2;
} else if (strcmp(arg[iarg],"nthreads") == 0) {
} else if (strcmp(arg[iarg],"omp") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal package gpu command");
nthreads = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
if (nthreads < 1) error->all(FLERR,"Illegal fix GPU command");
if (nthreads < 0) error->all(FLERR,"Illegal fix GPU command");
iarg += 2;
} else if (strcmp(arg[iarg],"platform") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal package gpu command");
@ -200,6 +202,11 @@ FixGPU::FixGPU(LAMMPS *lmp, int narg, char **arg) :
#if (LAL_USE_OMP == 0)
if (nthreads > 1)
error->all(FLERR,"No OpenMP support compiled in");
#else
if (nthreads > 0) {
omp_set_num_threads(nthreads);
comm->nthreads = nthreads;
}
#endif
// set newton pair flag
@ -227,9 +234,9 @@ FixGPU::FixGPU(LAMMPS *lmp, int narg, char **arg) :
if (binsize == 0.0) binsize = -1.0;
_binsize = binsize;
int gpu_flag = lmp_init_device(universe->uworld, world, ngpu, first_gpu_id,
_gpu_mode, _particle_split, nthreads,
threads_per_atom, binsize, opencl_args,
ocl_platform, device_type_flags, block_pair);
_gpu_mode, _particle_split, threads_per_atom,
binsize, opencl_args, ocl_platform,
device_type_flags, block_pair);
GPU_EXTRA::check_flag(gpu_flag,error,world);
}