/*
* This file is part of the GROMACS molecular simulation package.
*
- * Copyright (c) 2012,2013,2014,2015,2016,2017,2018, by the GROMACS development team, led by
+ * Copyright (c) 2012,2013,2014,2015,2016,2017,2018,2019, by the GROMACS development team, led by
* Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
* and including many others, as listed in the AUTHORS file in the
* top-level source directory and at http://www.gromacs.org.
*
* Each number of threads per module takes the default value unless
* GMX_*_NUM_THERADS env var is set, case in which its value overrides
- * the deafult.
- *
- * The "group" scheme supports OpenMP only in PME and in thise case all but
- * the PME nthread values default to 1.
+ * the default.
*/
static void pick_module_nthreads(const gmx::MDLogger &mdlog, int m,
- gmx_bool bFullOmpSupport,
gmx_bool bSepPME)
{
char *env;
/* with the verlet codepath, when any GMX_*_NUM_THREADS env var is set,
* OMP_NUM_THREADS also has to be set */
- if (bFullOmpSupport && getenv("OMP_NUM_THREADS") == nullptr)
+ if (getenv("OMP_NUM_THREADS") == nullptr)
{
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 */
- if (!bFullOmpSupport)
- {
- if (m != emntPME)
- {
- gmx_warning("%s=%d is set, but OpenMP multithreading is not "
- "supported in %s!",
- modth_env_var[m], nth, mod_name[m]);
- nth = 1;
- }
- }
-
/* only babble if we are really overriding with a different value */
if ((bSepPME && m == emntPME && nth != modth.gnth_pme) || (nth != modth.gnth))
{
int omp_nthreads_req,
int omp_nthreads_pme_req,
gmx_bool gmx_unused bThisNodePMEOnly,
- gmx_bool bFullOmpSupport,
int numRanksOnThisNode,
gmx_bool bSepPME)
{
* the respective module and it has to be used in conjunction with
* OMP_NUM_THREADS.
*
- * With the group scheme OpenMP multithreading is only supported in PME,
- * for all other modules nthreads is set to 1.
* The number of PME threads is equal to:
* - 1 if not compiled with OpenMP or
* - GMX_PME_NUM_THREADS if defined, otherwise
{
nth = omp_nthreads_req;
}
- else if (bFullOmpSupport && bOMP)
+ else if (bOMP)
{
/* max available threads per node */
nth = nthreads_hw_avail;
}
/* now we have the global values, set them:
- * - 1 if not compiled with OpenMP and for the group scheme
+ * - 1 if not compiled with OpenMP
* - nth for the verlet scheme when compiled with OpenMP
*/
- if (bFullOmpSupport && bOMP)
+ if (bOMP)
{
modth.gnth = nth;
}
/* now set the per-module values */
modth.nth[emntDefault] = modth.gnth;
- pick_module_nthreads(mdlog, emntDomdec, bFullOmpSupport, bSepPME);
- pick_module_nthreads(mdlog, emntPairsearch, bFullOmpSupport, bSepPME);
- pick_module_nthreads(mdlog, emntNonbonded, bFullOmpSupport, bSepPME);
- pick_module_nthreads(mdlog, emntBonded, bFullOmpSupport, bSepPME);
- pick_module_nthreads(mdlog, emntPME, bFullOmpSupport, bSepPME);
- pick_module_nthreads(mdlog, emntUpdate, bFullOmpSupport, bSepPME);
- pick_module_nthreads(mdlog, emntVSITE, bFullOmpSupport, bSepPME);
- pick_module_nthreads(mdlog, emntLINCS, bFullOmpSupport, bSepPME);
- pick_module_nthreads(mdlog, emntSETTLE, bFullOmpSupport, bSepPME);
+ pick_module_nthreads(mdlog, emntDomdec, bSepPME);
+ pick_module_nthreads(mdlog, emntPairsearch, bSepPME);
+ pick_module_nthreads(mdlog, emntNonbonded, bSepPME);
+ pick_module_nthreads(mdlog, emntBonded, bSepPME);
+ pick_module_nthreads(mdlog, emntPME, bSepPME);
+ pick_module_nthreads(mdlog, emntUpdate, bSepPME);
+ pick_module_nthreads(mdlog, emntVSITE, bSepPME);
+ pick_module_nthreads(mdlog, emntLINCS, bSepPME);
+ pick_module_nthreads(mdlog, emntSETTLE, bSepPME);
/* set the number of threads globally */
if (bOMP)
else
#endif /* GMX_THREAD_MPI */
{
- if (bFullOmpSupport)
- {
- gmx_omp_set_num_threads(nth);
- }
- else
- {
- gmx_omp_set_num_threads(1);
- }
+ gmx_omp_set_num_threads(nth);
}
}
reportOpenmpSettings(const gmx::MDLogger &mdlog,
const t_commrec *cr,
gmx_bool bOMP,
- gmx_bool bFullOmpSupport,
gmx_bool bSepPME)
{
#if GMX_THREAD_MPI
nth_pme_max = modth.gnth_pme;
}
- /* for group scheme we print PME threads info only */
- if (bFullOmpSupport)
+
+ if (nth_max == nth_min)
{
- if (nth_max == nth_min)
- {
- GMX_LOG(mdlog.warning).appendTextFormatted(
- "Using %d OpenMP thread%s %s",
- nth_min, nth_min > 1 ? "s" : "",
- cr->nnodes > 1 ? mpi_str : "");
- }
- else
- {
- GMX_LOG(mdlog.warning).appendTextFormatted(
- "Using %d - %d OpenMP threads %s",
- nth_min, nth_max, mpi_str);
- }
+ GMX_LOG(mdlog.warning).appendTextFormatted(
+ "Using %d OpenMP thread%s %s",
+ nth_min, nth_min > 1 ? "s" : "",
+ cr->nnodes > 1 ? mpi_str : "");
}
+ else
+ {
+ GMX_LOG(mdlog.warning).appendTextFormatted(
+ "Using %d - %d OpenMP threads %s",
+ nth_min, nth_max, mpi_str);
+ }
+
if (bSepPME && (nth_pme_min != nth_min || nth_pme_max != nth_max))
{
if (nth_pme_max == nth_pme_min)
int numRanksOnThisNode,
int omp_nthreads_req,
int omp_nthreads_pme_req,
- gmx_bool bThisNodePMEOnly,
- gmx_bool bFullOmpSupport)
+ gmx_bool bThisNodePMEOnly)
{
gmx_bool bSepPME;
manage_number_of_openmp_threads(mdlog, cr, bOMP,
nthreads_hw_avail,
omp_nthreads_req, omp_nthreads_pme_req,
- bThisNodePMEOnly, bFullOmpSupport,
- numRanksOnThisNode, bSepPME);
+ bThisNodePMEOnly, numRanksOnThisNode, bSepPME);
#if GMX_THREAD_MPI
/* Non-master threads have to wait for the OpenMP management to be
* done, so that code elsewhere that uses OpenMP can be certain
}
#endif
- reportOpenmpSettings(mdlog, cr, bOMP, bFullOmpSupport, bSepPME);
+ reportOpenmpSettings(mdlog, cr, bOMP, bSepPME);
}
int gmx_omp_nthreads_get(int mod)
/*
* This file is part of the GROMACS molecular simulation package.
*
- * Copyright (c) 2012,2013,2014,2015,2016,2017,2018, by the GROMACS development team, led by
+ * Copyright (c) 2012,2013,2014,2015,2016,2017,2018,2019, by the GROMACS development team, led by
* Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
* and including many others, as listed in the AUTHORS file in the
* top-level source directory and at http://www.gromacs.org.
int numRanksOnThisNode,
int omp_nthreads_req,
int omp_nthreads_pme_req,
- gmx_bool bCurrNodePMEOnly,
- gmx_bool bFullOmpSupport);
+ gmx_bool bCurrNodePMEOnly);
/*! \brief
* Returns the number of threads to be used in the given module \p mod. */
read_tpx_state(ftp2fn(efTPR, filenames.size(), filenames.data()), inputrec, globalState.get(), &mtop);
}
- // Check and update the hardware options for internal consistency
- check_and_update_hw_opt_1(mdlog, &hw_opt, SIMMASTER(cr), domdecOptions.numPmeRanks);
+ /* Check and update the hardware options for internal consistency */
+ checkAndUpdateHardwareOptions(mdlog, &hw_opt, SIMMASTER(cr), domdecOptions.numPmeRanks);
if (GMX_THREAD_MPI && SIMMASTER(cr))
{
useGpuForNonbonded = decideWhetherToUseGpusForNonbondedWithThreadMpi
(nonbondedTarget, gpuIdsToUse, userGpuTaskAssignment, emulateGpuNonbonded,
canUseGpuForNonbonded,
- inputrec->cutoff_scheme == ecutsVERLET,
gpuAccelerationOfNonbondedIsUseful(mdlog, inputrec, GMX_THREAD_MPI),
hw_opt.nthreads_tmpi);
useGpuForPme = decideWhetherToUseGpusForPmeWithThreadMpi
// handle. If unsuitable, we will notice that during task
// assignment.
bool gpusWereDetected = hwinfo->ngpu_compatible_tot > 0;
- bool usingVerletScheme = inputrec->cutoff_scheme == ecutsVERLET;
auto canUseGpuForNonbonded = buildSupportsNonbondedOnGpu(nullptr);
useGpuForNonbonded = decideWhetherToUseGpusForNonbonded(nonbondedTarget, userGpuTaskAssignment,
emulateGpuNonbonded,
canUseGpuForNonbonded,
- usingVerletScheme,
gpuAccelerationOfNonbondedIsUseful(mdlog, inputrec, !GMX_THREAD_MPI),
gpusWereDetected);
useGpuForPme = decideWhetherToUseGpusForPme(useGpuForNonbonded, pmeTarget, userGpuTaskAssignment,
gpusWereDetected);
auto canUseGpuForBonded = buildSupportsGpuBondeds(nullptr) && inputSupportsGpuBondeds(*inputrec, mtop, nullptr);
useGpuForBonded =
- decideWhetherToUseGpusForBonded(useGpuForNonbonded, useGpuForPme, usingVerletScheme,
+ decideWhetherToUseGpusForBonded(useGpuForNonbonded, useGpuForPme,
bondedTarget, canUseGpuForBonded,
EVDW_PME(inputrec->vdwtype),
EEL_PME_EWALD(inputrec->coulombtype),
gmx_fatal(FARGS, "This group-scheme .tpr file can no longer be run by mdrun. Please update to the Verlet scheme, or use an earlier version of GROMACS if necessary.");
}
/* Update rlist and nstlist. */
- if (inputrec->cutoff_scheme == ecutsVERLET)
- {
- prepare_verlet_scheme(fplog, cr, inputrec, nstlist_cmdline, &mtop, box,
- useGpuForNonbonded || (emulateGpuNonbonded == EmulateGpuNonbonded::Yes), *hwinfo->cpuInfo);
- }
+ prepare_verlet_scheme(fplog, cr, inputrec, nstlist_cmdline, &mtop, box,
+ useGpuForNonbonded || (emulateGpuNonbonded == EmulateGpuNonbonded::Yes), *hwinfo->cpuInfo);
LocalAtomSetManager atomSets;
physicalNodeComm.size_,
hw_opt.nthreads_omp,
hw_opt.nthreads_omp_pme,
- !thisRankHasDuty(cr, DUTY_PP),
- inputrec->cutoff_scheme == ecutsVERLET);
+ !thisRankHasDuty(cr, DUTY_PP));
- // Enable FP exception detection for the Verlet scheme, but not in
+ // Enable FP exception detection, but not in
// Release mode and not for compilers with known buggy FP
// exception support (clang with any optimization) or suspected
// buggy FP exception support (gcc 7.* with optimization).
#if !defined NDEBUG && \
!((defined __clang__ || (defined(__GNUC__) && !defined(__ICC) && __GNUC__ == 7)) \
&& defined __OPTIMIZE__)
- const bool bEnableFPE = inputrec->cutoff_scheme == ecutsVERLET;
+ const bool bEnableFPE = true;
#else
const bool bEnableFPE = false;
#endif
const std::vector<int> &userGpuTaskAssignment,
const EmulateGpuNonbonded emulateGpuNonbonded,
const bool buildSupportsNonbondedOnGpu,
- const bool usingVerletScheme,
const bool nonbondedOnGpuIsUseful,
const int numRanksPerSimulation)
{
// First, exclude all cases where we can't run NB on GPUs.
if (nonbondedTarget == TaskTarget::Cpu ||
emulateGpuNonbonded == EmulateGpuNonbonded::Yes ||
- !usingVerletScheme ||
!nonbondedOnGpuIsUseful ||
!buildSupportsNonbondedOnGpu)
{
const std::vector<int> &userGpuTaskAssignment,
const EmulateGpuNonbonded emulateGpuNonbonded,
const bool buildSupportsNonbondedOnGpu,
- const bool usingVerletScheme,
const bool nonbondedOnGpuIsUseful,
const bool gpusWereDetected)
{
return false;
}
- if (!usingVerletScheme)
- {
- if (nonbondedTarget == TaskTarget::Gpu)
- {
- GMX_THROW(InconsistentInputError
- ("Nonbonded interactions on the GPU were required, which requires using "
- "the Verlet scheme. Either use the Verlet scheme, or do not require using GPUs."));
- }
-
- return false;
- }
-
if (!nonbondedOnGpuIsUseful)
{
if (nonbondedTarget == TaskTarget::Gpu)
bool decideWhetherToUseGpusForBonded(const bool useGpuForNonbonded,
const bool useGpuForPme,
- const bool usingVerletScheme,
const TaskTarget bondedTarget,
const bool canUseGpuForBonded,
const bool usingLJPme,
return false;
}
- if (!usingVerletScheme)
- {
- if (bondedTarget == TaskTarget::Gpu)
- {
- GMX_THROW(InconsistentInputError
- ("Bonded interactions on the GPU were required, which requires using "
- "the Verlet scheme. Either use the Verlet scheme, or do not require using GPUs."));
- }
-
- return false;
- }
-
if (!canUseGpuForBonded)
{
if (bondedTarget == TaskTarget::Gpu)
* \param[in] userGpuTaskAssignment The user-specified assignment of GPU tasks to device IDs.
* \param[in] emulateGpuNonbonded Whether we will emulate GPU calculation of nonbonded interactions.
* \param[in] buildSupportsNonbondedOnGpu Whether GROMACS was built with GPU support.
- * \param[in] usingVerletScheme Whether the nonbondeds are using the Verlet scheme.
* \param[in] nonbondedOnGpuIsUseful Whether computing nonbonded interactions on a GPU is useful for this calculation.
* \param[in] numRanksPerSimulation The number of ranks in each simulation.
*
const std::vector<int> &userGpuTaskAssignment,
EmulateGpuNonbonded emulateGpuNonbonded,
bool buildSupportsNonbondedOnGpu,
- bool usingVerletScheme,
bool nonbondedOnGpuIsUseful,
int numRanksPerSimulation);
* \param[in] userGpuTaskAssignment The user-specified assignment of GPU tasks to device IDs.
* \param[in] emulateGpuNonbonded Whether we will emulate GPU calculation of nonbonded interactions.
* \param[in] buildSupportsNonbondedOnGpu Whether GROMACS was build with GPU support.
- * \param[in] usingVerletScheme Whether the nonbondeds are using the Verlet scheme.
* \param[in] nonbondedOnGpuIsUseful Whether computing nonbonded interactions on a GPU is useful for this calculation.
* \param[in] gpusWereDetected Whether compatible GPUs were detected on any node.
*
const std::vector<int> &userGpuTaskAssignment,
EmulateGpuNonbonded emulateGpuNonbonded,
bool buildSupportsNonbondedOnGpu,
- bool usingVerletScheme,
bool nonbondedOnGpuIsUseful,
bool gpusWereDetected);
*
* \param[in] useGpuForNonbonded Whether GPUs will be used for nonbonded interactions.
* \param[in] useGpuForPme Whether GPUs will be used for PME interactions.
- * \param[in] usingVerletScheme Whether the nonbondeds are using the Verlet scheme.
* \param[in] bondedTarget The user's choice for mdrun -bonded for where to assign tasks.
* \param[in] canUseGpuForBonded Whether the bonded interactions can run on a GPU
* \param[in] usingLJPme Whether Vdw interactions use LJ-PME.
* InconsistentInputError If the user requirements are inconsistent. */
bool decideWhetherToUseGpusForBonded(bool useGpuForNonbonded,
bool useGpuForPme,
- bool usingVerletScheme,
TaskTarget bondedTarget,
bool canUseGpuForBonded,
bool usingLJPme,
* the group scheme, or is a rerun with energy groups. */
ngpu = (nonbondedOnGpu ? gmx::ssize(gpuIdsToUse) : 0);
- if (inputrec->cutoff_scheme == ecutsGROUP)
- {
- /* We checked this before, but it doesn't hurt to do it once more */
- GMX_RELEASE_ASSERT(hw_opt->nthreads_omp == 1, "The group scheme only supports one OpenMP thread per rank");
- }
-
nrank =
get_tmpi_omp_thread_division(hwinfo, *hw_opt, nthreads_tot_max, ngpu);
hw_opt->userGpuTaskAssignment.c_str());
}
-void check_and_update_hw_opt_1(const gmx::MDLogger &mdlog,
- gmx_hw_opt_t *hw_opt,
- const bool isSimulationMasterRank,
- int nPmeRanks)
+void checkAndUpdateHardwareOptions(const gmx::MDLogger &mdlog,
+ gmx_hw_opt_t *hw_opt,
+ const bool isSimulationMasterRank,
+ const int nPmeRanks)
{
/* Currently hw_opt only contains default settings or settings supplied
* by the user on the command line.
t_commrec *cr,
const gmx::MDLogger &mdlog);
-/*! \brief Checks we can do when we don't (yet) know the cut-off scheme */
-void check_and_update_hw_opt_1(const gmx::MDLogger &mdlog,
- gmx_hw_opt_t *hw_opt,
- bool isSimulationMasterRank,
- int nPmeRanks);
+/*! \brief Checks what our hardware options are based on how Gromacs was compiled
+ * and user-set options
+ *
+ * \param[in] mdlog Logger
+ * \param[in, out] hw_opt Hardware-related and threading options
+ * \param[in] isSimulationMasterRank
+ * \param[in] nPmeRanks Number of PME ranks
+ * */
+void checkAndUpdateHardwareOptions(const gmx::MDLogger &mdlog,
+ gmx_hw_opt_t *hw_opt,
+ bool isSimulationMasterRank,
+ int nPmeRanks);
/*! \brief Check, and if necessary update, the number of OpenMP threads requested
*
biod.pnpi.spb.ru / alexxy / gromacs.git / commitdiff