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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9581 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2013-03-06 16:44:43 +00:00
parent f4b458219d
commit adb129fe99
4 changed files with 41 additions and 35 deletions
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49
src/USER-OMP/fix_omp.cpp
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@ -68,7 +68,7 @@ static int get_tid()
FixOMP::FixOMP(LAMMPS *lmp, int narg, char **arg)
: Fix(lmp, narg, arg),
thr(NULL), last_omp_style(NULL), last_pair_hybrid(NULL),
_nthr(-1), _neighbor(true), _mixed(false)
_nthr(-1), _neighbor(true), _mixed(false), _reduced(true)
{
if ((narg < 4) || (narg > 7)) error->all(FLERR,"Illegal package omp command");
if (strcmp(arg[1],"all") != 0) error->all(FLERR,"fix OMP has to operate on group 'all'");
@ -87,8 +87,10 @@ FixOMP::FixOMP(LAMMPS *lmp, int narg, char **arg)
if (nthreads < 1)
error->all(FLERR,"Illegal number of OpenMP threads requested");
int reset_thr = 0;
if (nthreads != comm->nthreads) {
#if defined(_OPENMP)
reset_thr = 1;
omp_set_num_threads(nthreads);
#endif
comm->nthreads = nthreads;
@ -110,25 +112,21 @@ FixOMP::FixOMP(LAMMPS *lmp, int narg, char **arg)
// print summary of settings
if (comm->me == 0) {
const char * const nmode = _neighbor ? "OpenMP capable" : "serial";
const char * const nmode = _neighbor ? "multi-threaded" : "serial";
const char * const kmode = _mixed ? "mixed" : "double";
if (screen) {
fprintf(screen," reset %d OpenMP thread(s) per MPI task\n", nthreads);
fprintf(screen," using %s neighbor list subroutines\n", nmode);
if (_mixed)
fputs(" using mixed precision OpenMP force kernels where available\n", screen);
else
fputs(" using double precision OpenMP force kernels\n", screen);
if (reset_thr)
fprintf(screen,"set %d OpenMP thread(s) per MPI task\n", nthreads);
fprintf(screen,"using %s neighbor list subroutines\n", nmode);
fprintf(screen,"prefer %s precision OpenMP force kernels\n", kmode);
}
if (logfile) {
fprintf(logfile," reset %d OpenMP thread(s) per MPI task\n", nthreads);
fprintf(logfile," using %s neighbor list subroutines\n", nmode);
if (_mixed)
fputs(" using mixed precision OpenMP force kernels where available\n", logfile);
else
fputs(" using double precision OpenMP force kernels\n", logfile);
if (reset_thr)
fprintf(logfile,"set %d OpenMP thread(s) per MPI task\n", nthreads);
fprintf(logfile,"using %s neighbor list subroutines\n", nmode);
fprintf(logfile,"prefer %s precision OpenMP force kernels\n", kmode);
}
}
@ -137,7 +135,6 @@ FixOMP::FixOMP(LAMMPS *lmp, int narg, char **arg)
// encourage the OS to use storage that is "close" to each thread's CPU.
thr = new ThrData *[nthreads];
_nthr = nthreads;
_clearforce = true;
#if defined(_OPENMP)
#pragma omp parallel default(none)
#endif
@ -188,8 +185,9 @@ int FixOMP::setmask()
void FixOMP::init()
{
if (strstr(update->integrate_style,"respa") != NULL)
error->all(FLERR,"Cannot use r-RESPA with /omp styles");
if ((strstr(update->integrate_style,"respa") != NULL)
&& (strstr(update->integrate_style,"respa/omp") == NULL))
error->all(FLERR,"Need to use respa/omp for r-RESPA with /omp styles");
int check_hybrid, kspace_split;
last_pair_hybrid = NULL;
@ -282,7 +280,6 @@ void FixOMP::init()
fprintf(logfile,"Last active /omp style is %s_style %s\n",
last_force_name, last_omp_name);
} else {
_clearforce = false;
if (screen)
fprintf(screen,"No /omp style for force computation currently active\n");
if (logfile)
@ -322,18 +319,16 @@ void FixOMP::pre_force(int)
double *de = atom->de;
double *drho = atom->drho;
if (_clearforce) {
#if defined(_OPENMP)
#pragma omp parallel default(none) shared(f,torque,erforce,de,drho)
#endif
{
const int tid = get_tid();
thr[tid]->check_tid(tid);
thr[tid]->init_force(nall,f,torque,erforce,de,drho);
}
} else {
thr[0]->init_force(nall,f,torque,erforce,de,drho);
}
{
const int tid = get_tid();
thr[tid]->check_tid(tid);
thr[tid]->init_force(nall,f,torque,erforce,de,drho);
} // end of omp parallel region
_reduced = false;
}
/* ---------------------------------------------------------------------- */