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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9542 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2013-02-20 15:21:22 +00:00
parent 1a354ef5f5
commit 4ff021e8f4
106 changed files with 2384 additions and 2369 deletions
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95
src/USER-OMP/fix_omp.cpp
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@ -65,12 +65,13 @@ 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), _newton(false)
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)
{
if ((narg < 4) || (narg > 6)) error->all(FLERR,"Illegal fix OMP command");
if (strcmp(arg[1],"all") != 0) error->all(FLERR,"Illegal fix OMP command");
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'");
int nthreads = 1;
if (narg > 3) {
@ -84,64 +85,59 @@ FixOMP::FixOMP(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg),
}
if (nthreads < 1)
error->all(FLERR,"Illegal number of threads requested.");
error->all(FLERR,"Illegal number of OpenMP threads requested");
if (nthreads != comm->nthreads) {
#if defined(_OPENMP)
omp_set_num_threads(nthreads);
#endif
comm->nthreads = nthreads;
if (comm->me == 0) {
if (screen)
fprintf(screen," reset %d OpenMP thread(s) per MPI task\n", nthreads);
if (logfile)
fprintf(logfile," reset %d OpenMP thread(s) per MPI task\n", nthreads);
}
}
if (narg > 4) {
if (strcmp(arg[4],"force/neigh") == 0)
int iarg = 4;
while (iarg < narg) {
if (strcmp(arg[iarg],"force/neigh") == 0)
_neighbor = true;
else if (strcmp(arg[4],"force") == 0)
else if (strcmp(arg[iarg],"force") == 0)
_neighbor = false;
else if (strcmp(arg[iarg],"mixed") == 0)
_mixed = true;
else if (strcmp(arg[iarg],"double") == 0)
_mixed = false;
else
error->all(FLERR,"Illegal fix omp mode requested.");
if (comm->me == 0) {
const char * const mode = _neighbor ? "OpenMP capable" : "serial";
if (screen)
fprintf(screen," using %s neighbor list subroutines\n", mode);
if (logfile)
fprintf(logfile," using %s neighbor list subroutines\n", mode);
}
error->all(FLERR,"Illegal package omp mode requested");
}
#if 0 /* to be enabled when we can switch between half and full neighbor lists */
if (narg > 5) {
if (strcmp(arg[5],"neigh/half") == 0)
_newton = true;
else if (strcmp(arg[5],"neigh/full") == 0)
_newton = false;
else
error->all(FLERR,"Illegal fix OMP command");
// print summary of settings
if (comm->me == 0) {
const char * const nmode = _neighbor ? "OpenMP capable" : "serial";
const char * const kmode = _mixed ? "mixed" : "double";
if (comm->me == 0) {
const char * const mode = _newton ? "half" : "full";
if (screen)
fprintf(screen," using /omp styles with %s neighbor list builds\n", mode);
if (logfile)
fprintf(logfile," using /omp styles with %s neighbor list builds\n", mode);
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 (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);
}
}
#endif
// allocate list for per thread accumulator manager class instances
// and then have each thread create an instance of this class to
// 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
@ -261,7 +257,7 @@ void FixOMP::init()
CheckStyleForOMP(improper);
CheckHybridForOMP(improper,Improper);
}
if (kspace_split >= 0) {
CheckStyleForOMP(kspace);
}
@ -286,10 +282,11 @@ 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)
fprintf(screen,"No /omp style for force computation currently active\n");
fprintf(logfile,"No /omp style for force computation currently active\n");
}
}
}
@ -325,13 +322,17 @@ 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);
{
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);
}
}