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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13937 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2015-08-28 20:00:56 +00:00
parent 962dd0da74
commit ce59e32d1c
189 changed files with 1526 additions and 587 deletions
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31
src/USER-OMP/fix_omp.cpp
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@ -26,6 +26,7 @@
#include "update.h"
#include "integrate.h"
#include "min.h"
#include "timer.h"
#include "fix_omp.h"
#include "thr_data.h"
@ -65,7 +66,7 @@ static int get_tid()
/* ---------------------------------------------------------------------- */
FixOMP::FixOMP(LAMMPS *lmp, int narg, char **arg)
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), _reduced(true)
@ -130,7 +131,7 @@ FixOMP::FixOMP(LAMMPS *lmp, int narg, char **arg)
fprintf(screen,"using %s neighbor list subroutines\n", nmode);
fprintf(screen,"prefer %s precision OpenMP force kernels\n", kmode);
}
if (logfile) {
if (reset_thr)
fprintf(logfile,"set %d OpenMP thread(s) per MPI task\n", nthreads);
@ -146,11 +147,12 @@ FixOMP::FixOMP(LAMMPS *lmp, int narg, char **arg)
thr = new ThrData *[nthreads];
_nthr = nthreads;
#if defined(_OPENMP)
#pragma omp parallel default(none)
#pragma omp parallel default(none) shared(lmp)
#endif
{
const int tid = get_tid();
thr[tid] = new ThrData(tid);
Timer *t = new Timer(lmp);
thr[tid] = new ThrData(tid,t);
}
}
@ -196,11 +198,17 @@ int FixOMP::setmask()
void FixOMP::init()
{
// USER-OMP package cannot be used with atom_style template
if (atom->molecular == 2)
if (atom->molecular == 2)
error->all(FLERR,"USER-OMP package does not (yet) work with "
"atom_style template");
// reset per thread timer
for (int i=0; i < comm->nthreads; ++i) {
thr[i]->_timer_active=1;
thr[i]->timer(Timer::RESET);
thr[i]->_timer_active=-1;
}
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");
@ -272,7 +280,7 @@ void FixOMP::init()
CheckStyleForOMP(improper);
CheckHybridForOMP(improper,Improper);
}
if (kspace_split >= 0) {
CheckStyleForOMP(kspace);
}
@ -325,6 +333,15 @@ void FixOMP::set_neighbor_omp()
/* ---------------------------------------------------------------------- */
void FixOMP::setup(int)
{
// we are post the force compute in setup. turn on timers
for (int i=0; i < comm->nthreads; ++i)
thr[i]->_timer_active=0;
}
/* ---------------------------------------------------------------------- */
// adjust size and clear out per thread accumulator arrays
void FixOMP::pre_force(int)
{