diff --git a/src/USER-OMP/fix_omp.cpp b/src/USER-OMP/fix_omp.cpp
index e2aaab594c40399fa107677552c3fcb421809e50..bac001795dd68be6bbffb7cfd05743327fa09e48 100644
--- a/src/USER-OMP/fix_omp.cpp
+++ b/src/USER-OMP/fix_omp.cpp
@@ -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;
}
/* ---------------------------------------------------------------------- */
diff --git a/src/USER-OMP/fix_omp.h b/src/USER-OMP/fix_omp.h
index e65184998419694a8c519a05d2197816db4e4b39..656ab752a86bcf199e4fe8283d25c4f8376e6895 100644
--- a/src/USER-OMP/fix_omp.h
+++ b/src/USER-OMP/fix_omp.h
@@ -29,6 +29,7 @@ class ThrData;
class FixOMP : public Fix {
friend class ThrOMP;
+ friend class RespaOMP;
public:
FixOMP(class LAMMPS *, int, char **);
@@ -51,6 +52,8 @@ class FixOMP : public Fix {
// to do the general force reduction
void *last_pair_hybrid; // pointer to the pair style that needs
// to call virial_fdot_compute()
+ // signal that an /omp style did the force reduction. needed by respa/omp
+ void did_reduce() { _reduced = true; }
public:
ThrData *get_thr(int tid) { return thr[tid]; }
@@ -58,12 +61,13 @@ class FixOMP : public Fix {
bool get_neighbor() const { return _neighbor; }
bool get_mixed() const { return _mixed; }
+ bool get_reduced() const { return _reduced; }
private:
- int _nthr; // number of currently active ThrData object
- bool _neighbor; // en/disable threads for neighbor list construction
- bool _clearforce; // whether to clear per thread data objects
- bool _mixed; // whether to use a mixed precision compute kernel
+ int _nthr; // number of currently active ThrData objects
+ bool _neighbor; // en/disable threads for neighbor list construction
+ bool _mixed; // whether to prefer mixed precision compute kernels
+ bool _reduced; // whether forces have been reduced for this step
void set_neighbor_omp();
};
diff --git a/src/USER-OMP/thr_omp.cpp b/src/USER-OMP/thr_omp.cpp
index 5bfc496389e29fbbec4cced37274a692a4889e3c..4aea630554a72f41d04cfec33c8f55fe7cdb6bf1 100644
--- a/src/USER-OMP/thr_omp.cpp
+++ b/src/USER-OMP/thr_omp.cpp
@@ -183,6 +183,7 @@ void ThrOMP::reduce_thr(void *style, const int eflag, const int vflag,
// pair_style hybrid will compute fdotr for us
// but we first need to reduce the forces
data_reduce_thr(&(f[0][0]), nall, nthreads, 3, tid);
+ fix->did_reduce();
need_force_reduce = 0;
}
}
@@ -380,7 +381,11 @@ void ThrOMP::reduce_thr(void *style, const int eflag, const int vflag,
break;
case THR_KSPACE:
- // nothing to do. XXX need to add support for per-atom info
+ // nothing to do. XXX may need to add support for per-atom info
+ break;
+
+ case THR_INTGR:
+ // nothing to do
break;
default:
@@ -389,8 +394,10 @@ void ThrOMP::reduce_thr(void *style, const int eflag, const int vflag,
}
if (style == fix->last_omp_style) {
- if (need_force_reduce)
+ if (need_force_reduce) {
data_reduce_thr(&(f[0][0]), nall, nthreads, 3, tid);
+ fix->did_reduce();
+ }
if (lmp->atom->torque)
data_reduce_thr(&(lmp->atom->torque[0][0]), nall, nthreads, 3, tid);
diff --git a/src/USER-OMP/thr_omp.h b/src/USER-OMP/thr_omp.h
index 587c24f38a03b18678444eb8cf6e3be226b2b6db..9348058d87b649d20766378ef011f9c217931d70 100644
--- a/src/USER-OMP/thr_omp.h
+++ b/src/USER-OMP/thr_omp.h
@@ -58,8 +58,8 @@ class ThrOMP {
enum {THR_NONE=0,THR_PAIR=1,THR_BOND=1<<1,THR_ANGLE=1<<2,
THR_DIHEDRAL=1<<3,THR_IMPROPER=1<<4,THR_KSPACE=1<<5,
- THR_CHARMM=1<<6, /*THR_PROXY=1<<7,*/ THR_HYBRID=1<<8,
- THR_FIX=1<<9};
+ THR_CHARMM=1<<6, /*THR_PROXY=1<<7,THR_HYBRID=1<<8, */
+ THR_FIX=1<<9,THR_INTGR=1<<10};
protected:
// extra ev_tally setup work for threaded styles