-/* -*- mode: c; tab-width: 4; indent-tabs-mode: nil; c-basic-offset: 4; c-file-style: "stroustrup"; -*-
+/*
+ * This file is part of the GROMACS molecular simulation package.
*
- *
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- *
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*/
+#include "gmxpre.h"
+
+#include "gromacs/legacyheaders/gmx_omp_nthreads.h"
+
+#include "config.h"
+
+#include <assert.h>
#include <stdio.h>
#include <stdlib.h>
#include <string.h>
-#include <assert.h>
-
-#ifdef HAVE_CONFIG_H
-#include <config.h>
-#endif
-#include "gmx_fatal.h"
-#include "typedefs.h"
-#include "macros.h"
-#include "network.h"
-#include "statutil.h"
-#include "gmx_omp.h"
-#include "gmx_omp_nthreads.h"
-#include "md_logging.h"
+#include "gromacs/legacyheaders/copyrite.h"
+#include "gromacs/legacyheaders/macros.h"
+#include "gromacs/legacyheaders/md_logging.h"
+#include "gromacs/legacyheaders/network.h"
+#include "gromacs/legacyheaders/typedefs.h"
+#include "gromacs/legacyheaders/types/commrec.h"
+#include "gromacs/utility/cstringutil.h"
+#include "gromacs/utility/fatalerror.h"
+#include "gromacs/utility/gmxomp.h"
/** Structure with the number of threads for each OpenMP multi-threaded
* algorithmic module in mdrun. */
typedef struct
{
- int gnth; /**< Global num. of threads per PP or PP+PME process/tMPI thread. */
- int gnth_pme; /**< Global num. of threads per PME only process/tMPI thread. */
+ int gnth; /**< Global num. of threads per PP or PP+PME process/tMPI thread. */
+ int gnth_pme; /**< Global num. of threads per PME only process/tMPI thread. */
- int nth[emntNR]; /**< Number of threads for each module, indexed with module_nth_t */
+ int nth[emntNR]; /**< Number of threads for each module, indexed with module_nth_t */
gmx_bool initialized; /**< TRUE if the module as been initialized. */
} omp_module_nthreads_t;
/** Number of threads for each algorithmic module.
*
- * File-scope global variable that gets set once in \init_module_nthreads
- * and queried via gmx_omp_nthreads_get.
+ * File-scope global variable that gets set once in pick_module_nthreads()
+ * and queried via gmx_omp_nthreads_get().
*
* All fields are initialized to 0 which should result in errors if
* the init call is omitted.
static omp_module_nthreads_t modth = { 0, 0, {0, 0, 0, 0, 0, 0, 0, 0, 0}, FALSE};
-/** Determine the number of threads for module \mod.
+/** Determine the number of threads for module \p mod.
*
- * \m takes values form the module_nth_t enum and maps these to the
+ * \p m takes values form the module_nth_t enum and maps these to the
* corresponding value in modth_env_var.
*
* Each number of threads per module takes the default value unless
* The "group" scheme supports OpenMP only in PME and in thise case all but
* the PME nthread values default to 1.
*/
-static int pick_module_nthreads(FILE *fplog, int m,
- gmx_bool bSimMaster,
- gmx_bool bFullOmpSupport,
- gmx_bool bSepPME)
+static void pick_module_nthreads(FILE *fplog, int m,
+ gmx_bool bSimMaster,
+ gmx_bool bFullOmpSupport,
+ gmx_bool bSepPME)
{
- char *env;
- int nth;
- char sbuf[STRLEN];
+ char *env;
+ int nth;
+ char sbuf[STRLEN];
gmx_bool bOMP;
#ifdef GMX_OPENMP
* as it's always equal with gnth. */
if (m == emntDefault)
{
- return modth.nth[emntDefault];
+ return;
}
/* check the environment variable */
* OMP_NUM_THREADS also has to be set */
if (bFullOmpSupport && getenv("OMP_NUM_THREADS") == NULL)
{
- gmx_fatal(FARGS, "%s=%d is set, the default number of threads also "
- "needs to be set with OMP_NUM_THREADS!",
- modth_env_var[m], nth);
+ gmx_warning("%s=%d is set, the default number of threads also "
+ "needs to be set with OMP_NUM_THREADS!",
+ modth_env_var[m], nth);
}
/* with the group scheme warn if any env var except PME is set */
nth = (bSepPME && m == emntPME) ? modth.gnth_pme : modth.gnth;
}
- return modth.nth[m] = nth;
+ gmx_omp_nthreads_set(m, nth);
}
-void gmx_omp_nthreads_read_env(int *nthreads_omp)
+void gmx_omp_nthreads_read_env(int *nthreads_omp,
+ gmx_bool bIsSimMaster)
{
- char *env;
+ char *env;
+ gmx_bool bCommandLineSetNthreadsOMP = *nthreads_omp > 0;
+ char buffer[STRLEN];
assert(nthreads_omp);
{
int nt_omp;
- sscanf(env,"%d",&nt_omp);
+ sscanf(env, "%d", &nt_omp);
if (nt_omp <= 0)
{
- gmx_fatal(FARGS,"OMP_NUM_THREADS is invalid: '%s'",env);
+ gmx_fatal(FARGS, "OMP_NUM_THREADS is invalid: '%s'", env);
}
- if (*nthreads_omp > 0 && nt_omp != *nthreads_omp)
+ if (bCommandLineSetNthreadsOMP && nt_omp != *nthreads_omp)
{
- gmx_fatal(FARGS,"OMP_NUM_THREADS (%d) and the number of threads requested on the command line (%d) have different values",nt_omp,*nthreads_omp);
+ gmx_fatal(FARGS, "Environment variable OMP_NUM_THREADS (%d) and the number of threads requested on the command line (%d) have different values. Either omit one, or set them both to the same value.", nt_omp, *nthreads_omp);
}
- /* Setting the number of OpenMP threads.
- * NOTE: with tMPI this function is only called on the master node,
- * but with MPI on all nodes which means lots of messages on stderr.
- */
- fprintf(stderr,"Getting the number of OpenMP threads from OMP_NUM_THREADS: %d\n",nt_omp);
+ /* Setting the number of OpenMP threads. */
*nthreads_omp = nt_omp;
+
+ /* Output the results */
+ sprintf(buffer,
+ "The number of OpenMP threads was set by environment variable OMP_NUM_THREADS to %d%s\n",
+ nt_omp,
+ bCommandLineSetNthreadsOMP ? " (and the command-line setting agreed with that)" : "");
+ if (bIsSimMaster)
+ {
+ /* This prints once per simulation for multi-simulations,
+ * which might help diagnose issues with inhomogenous
+ * cluster setups. */
+ fputs(buffer, stderr);
+ }
+ if (debug)
+ {
+ /* This prints once per process for real MPI (i.e. once
+ * per debug file), and once per simulation for thread MPI
+ * (because of logic in the calling function). */
+ fputs(buffer, debug);
+ }
}
}
int nthreads_hw_avail,
int omp_nthreads_req,
int omp_nthreads_pme_req,
- gmx_bool bThisNodePMEOnly,
+ gmx_bool gmx_unused bThisNodePMEOnly,
gmx_bool bFullOmpSupport)
{
- int nth, nth_pmeonly, gmx_maxth, nppn;
- char *env;
+ int nth, nth_pmeonly, gmx_maxth, nppn;
+ char *env;
gmx_bool bSepPME, bOMP;
#ifdef GMX_OPENMP
bOMP = FALSE;
#endif /* GMX_OPENMP */
- /* number of processes per node */
- nppn = cr->nnodes_intra;
+ /* number of MPI processes/threads per physical node */
+ nppn = cr->nrank_intranode;
bSepPME = ( (cr->duty & DUTY_PP) && !(cr->duty & DUTY_PME)) ||
- (!(cr->duty & DUTY_PP) && (cr->duty & DUTY_PME));
+ (!(cr->duty & DUTY_PP) && (cr->duty & DUTY_PME));
#ifdef GMX_THREAD_MPI
/* modth is shared among tMPI threads, so for thread safety do the
gmx_omp_set_num_threads(modth.gnth_pme);
}
else
-#endif /* GMX_THREAD_MPI */
+#endif /* GMX_THREAD_MPI */
{
if (bFullOmpSupport)
{
#endif
/* inform the user about the settings */
- if (SIMMASTER(cr) && bOMP)
+ if (bOMP)
{
#ifdef GMX_THREAD_MPI
- const char *mpi_str="per tMPI thread";
+ const char *mpi_str = "per tMPI thread";
#else
- const char *mpi_str="per MPI process";
+ const char *mpi_str = "per MPI process";
#endif
/* for group scheme we print PME threads info only */
if (bFullOmpSupport)
{
- fprintf(stderr, "Using %d OpenMP thread%s %s\n",
- modth.gnth,modth.gnth > 1 ? "s" : "",
- cr->nnodes > 1 ? mpi_str : "");
+ md_print_info(cr, fplog, "Using %d OpenMP thread%s %s\n",
+ modth.gnth, modth.gnth > 1 ? "s" : "",
+ cr->nnodes > 1 ? mpi_str : "");
}
if (bSepPME && modth.gnth_pme != modth.gnth)
{
- fprintf(stderr, "Using %d OpenMP thread%s %s for PME\n",
- modth.gnth_pme,modth.gnth_pme > 1 ? "s" : "",
- cr->nnodes > 1 ? mpi_str : "");
+ md_print_info(cr, fplog, "Using %d OpenMP thread%s %s for PME\n",
+ modth.gnth_pme, modth.gnth_pme > 1 ? "s" : "",
+ cr->nnodes > 1 ? mpi_str : "");
}
}
/* detect and warn about oversubscription
* TODO: enable this for separate PME nodes as well! */
- if (!bSepPME && cr->nodeid_intra == 0)
+ if (!bSepPME && cr->rank_pp_intranode == 0)
{
char sbuf[STRLEN], sbuf1[STRLEN], sbuf2[STRLEN];
sprintf(sbuf, "thread-MPI threads");
#else
sprintf(sbuf, "MPI processes");
- sprintf(sbuf1, " per node");
- sprintf(sbuf2, "On node %d: o", cr->sim_nodeid);
+ sprintf(sbuf1, " per rank");
+ sprintf(sbuf2, "On rank %d: o", cr->sim_nodeid);
#endif
}
#endif
return modth.nth[mod];
}
}
+
+void
+gmx_omp_nthreads_set(int mod, int nthreads)
+{
+ /* Catch an attempt to set the number of threads on an invalid
+ * OpenMP module. */
+ assert(mod >= 0 && mod < emntNR);
+
+ modth.nth[mod] = nthreads;
+}
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff