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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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28
lib/gpu/lal_device.cpp
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@ -53,14 +53,10 @@ DeviceT::~Device() {
template <class numtyp, class acctyp>
int DeviceT::init_device(MPI_Comm world, MPI_Comm replica, const int ngpu,
const int first_gpu_id, const int gpu_mode,
const double p_split, const int nthreads,
const int t_per_atom, const double user_cell_size,
char *ocl_args, const int ocl_platform,
char *device_type_flags, const int block_pair) {
_nthreads=nthreads;
#if (LAL_USE_OMP == 1)
omp_set_num_threads(nthreads);
#endif
const double p_split, const int t_per_atom,
const double user_cell_size, char *ocl_args,
const int ocl_platform, char *device_type_flags,
const int block_pair) {
_threads_per_atom=t_per_atom;
_threads_per_charge=t_per_atom;
_threads_per_three=t_per_atom;
@ -583,7 +579,7 @@ void DeviceT::init_message(FILE *screen, const char *name,
fprintf(screen,"- Using acceleration for %s:\n",name);
fprintf(screen,"- with %d proc(s) per device.\n",_procs_per_gpu);
#if (LAL_USE_OMP == 1)
fprintf(screen,"- with %d thread(s) per proc.\n",_nthreads);
fprintf(screen,"- with %d thread(s) per proc.\n", omp_get_max_threads());
#endif
#ifdef USE_OPENCL
fprintf(screen,"- with OpenCL Parameters for: %s (%d)\n",
@ -803,7 +799,7 @@ void DeviceT::output_times(UCL_Timer &time_pair, Answer<numtyp,acctyp> &ans,
if (times[5]>0)
fprintf(screen,"Device Overhead: %.4f s.\n",times[5]/_replica_size);
fprintf(screen,"Average split: %.4f.\n",avg_split);
fprintf(screen,"Threads / atom: %d.\n",threads_per_atom);
fprintf(screen,"Lanes / atom: %d.\n",threads_per_atom);
fprintf(screen,"Vector width: %d.\n", simd_size());
fprintf(screen,"Max Mem / Proc: %.2f MB.\n",max_mb);
if (nbor.gpu_nbor()==2)
@ -1031,13 +1027,13 @@ Device<PRECISION,ACC_PRECISION> global_device;
using namespace LAMMPS_AL;
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, const double user_cell_size,
char *opencl_config, const int ocl_platform,
char *device_type_flags, const int block_pair) {
const double particle_split, const int t_per_atom,
const double user_cell_size, char *opencl_config,
const int ocl_platform, char *device_type_flags,
const int block_pair) {
return global_device.init_device(world,replica,ngpu,first_gpu_id,gpu_mode,
particle_split,nthreads,t_per_atom,
user_cell_size,opencl_config,ocl_platform,
particle_split,t_per_atom,user_cell_size,
opencl_config,ocl_platform,
device_type_flags,block_pair);
}