#include "gromacs/domdec/partition.h"
#include "gromacs/essentialdynamics/edsam.h"
#include "gromacs/ewald/pme.h"
+#include "gromacs/ewald/pme_coordinate_receiver_gpu.h"
#include "gromacs/ewald/pme_pp.h"
#include "gromacs/ewald/pme_pp_comm_gpu.h"
#include "gromacs/gmxlib/network.h"
#include "gromacs/gpu_utils/gpu_utils.h"
#include "gromacs/imd/imd.h"
#include "gromacs/listed_forces/disre.h"
-#include "gromacs/listed_forces/gpubonded.h"
+#include "gromacs/listed_forces/listed_forces_gpu.h"
#include "gromacs/listed_forces/listed_forces.h"
#include "gromacs/listed_forces/orires.h"
#include "gromacs/math/arrayrefwithpadding.h"
GMX_ASSERT(f.size() >= forceToAdd.size(), "Accumulation buffer should be sufficiently large");
const int end = forceToAdd.size();
- int gmx_unused nt = gmx_omp_nthreads_get(emntDefault);
+ int gmx_unused nt = gmx_omp_nthreads_get(ModuleMultiThread::Default);
#pragma omp parallel for num_threads(nt) schedule(static)
for (int i = 0; i < end; i++)
{
PbcType pbcType)
{
/* The short-range virial from surrounding boxes */
- const rvec* fshift = as_rvec_array(forceWithShiftForces.shiftForces().data());
- calc_vir(SHIFTS, fr->shift_vec, fshift, vir_part, pbcType == PbcType::Screw, box);
- inc_nrnb(nrnb, eNR_VIRIAL, SHIFTS);
+ const rvec* fshift = as_rvec_array(forceWithShiftForces.shiftForces().data());
+ const rvec* shiftVecPointer = as_rvec_array(fr->shift_vec.data());
+ calc_vir(gmx::c_numShiftVectors, shiftVecPointer, fshift, vir_part, pbcType == PbcType::Screw, box);
+ inc_nrnb(nrnb, eNR_VIRIAL, gmx::c_numShiftVectors);
/* Calculate partial virial, for local atoms only, based on short range.
* Total virial is computed in global_stat, called from do_md
pull_t* pull_work,
const real* lambda,
double t,
- gmx_wallcycle_t wcycle)
+ gmx_wallcycle* wcycle)
{
t_pbc pbc;
real dvdl;
/* Calculate the center of mass forces, this requires communication,
* which is why pull_potential is called close to other communication.
*/
- wallcycle_start(wcycle, ewcPULLPOT);
+ wallcycle_start(wcycle, WallCycleCounter::PullPot);
set_pbc(&pbc, ir.pbcType, box);
dvdl = 0;
enerd->term[F_COM_PULL] +=
pull_potential(pull_work,
gmx::arrayRefFromArray(mdatoms->massT, mdatoms->nr),
- &pbc,
+ pbc,
cr,
t,
lambda[static_cast<int>(FreeEnergyPerturbationCouplingType::Restraint)],
force,
&dvdl);
enerd->dvdl_lin[FreeEnergyPerturbationCouplingType::Restraint] += dvdl;
- wallcycle_stop(wcycle, ewcPULLPOT);
+ wallcycle_stop(wcycle, WallCycleCounter::PullPot);
}
static void pme_receive_force_ener(t_forcerec* fr,
gmx_enerdata_t* enerd,
bool useGpuPmePpComms,
bool receivePmeForceToGpu,
- gmx_wallcycle_t wcycle)
+ gmx_wallcycle* wcycle)
{
real e_q, e_lj, dvdl_q, dvdl_lj;
float cycles_ppdpme, cycles_seppme;
- cycles_ppdpme = wallcycle_stop(wcycle, ewcPPDURINGPME);
+ cycles_ppdpme = wallcycle_stop(wcycle, WallCycleCounter::PpDuringPme);
dd_cycles_add(cr->dd, cycles_ppdpme, ddCyclPPduringPME);
/* In case of node-splitting, the PP nodes receive the long-range
* forces, virial and energy from the PME nodes here.
*/
- wallcycle_start(wcycle, ewcPP_PMEWAITRECVF);
+ wallcycle_start(wcycle, WallCycleCounter::PpPmeWaitRecvF);
dvdl_q = 0;
dvdl_lj = 0;
gmx_pme_receive_f(fr->pmePpCommGpu.get(),
{
dd_cycles_add(cr->dd, cycles_seppme, ddCyclPME);
}
- wallcycle_stop(wcycle, ewcPP_PMEWAITRECVF);
+ wallcycle_stop(wcycle, WallCycleCounter::PpPmeWaitRecvF);
}
static void print_large_forces(FILE* fp,
//! When necessary, spreads forces on vsites and computes the virial for \p forceOutputs->forceWithShiftForces()
static void postProcessForceWithShiftForces(t_nrnb* nrnb,
- gmx_wallcycle_t wcycle,
+ gmx_wallcycle* wcycle,
const matrix box,
ArrayRef<const RVec> x,
ForceOutputs* forceOutputs,
static void postProcessForces(const t_commrec* cr,
int64_t step,
t_nrnb* nrnb,
- gmx_wallcycle_t wcycle,
+ gmx_wallcycle* wcycle,
const matrix box,
ArrayRef<const RVec> x,
ForceOutputs* forceOutputs,
const int clearF,
const int64_t step,
t_nrnb* nrnb,
- gmx_wallcycle_t wcycle)
+ gmx_wallcycle* wcycle)
{
if (!stepWork.computeNonbondedForces)
{
/* Prune the pair-list beyond fr->ic->rlistPrune using
* the current coordinates of the atoms.
*/
- wallcycle_sub_start(wcycle, ewcsNONBONDED_PRUNING);
+ wallcycle_sub_start(wcycle, WallCycleSubCounter::NonbondedPruning);
nbv->dispatchPruneKernelCpu(ilocality, fr->shift_vec);
- wallcycle_sub_stop(wcycle, ewcsNONBONDED_PRUNING);
+ wallcycle_sub_stop(wcycle, WallCycleSubCounter::NonbondedPruning);
}
}
- nbv->dispatchNonbondedKernel(ilocality, *ic, stepWork, clearF, *fr, enerd, nrnb);
+ nbv->dispatchNonbondedKernel(
+ ilocality,
+ *ic,
+ stepWork,
+ clearF,
+ fr->shift_vec,
+ enerd->grpp.energyGroupPairTerms[fr->haveBuckingham ? NonBondedEnergyTerms::BuckinghamSR
+ : NonBondedEnergyTerms::LJSR],
+ enerd->grpp.energyGroupPairTerms[NonBondedEnergyTerms::CoulombSR],
+ nrnb);
}
static inline void clearRVecs(ArrayRef<RVec> v, const bool useOpenmpThreading)
{
- int nth = gmx_omp_nthreads_get_simple_rvec_task(emntDefault, v.ssize());
+ int nth = gmx_omp_nthreads_get_simple_rvec_task(ModuleMultiThread::Default, v.ssize());
/* Note that we would like to avoid this conditional by putting it
* into the omp pragma instead, but then we still take the full
*
* \param[in] step The step number, used for checking and printing
* \param[in] enerd The energy data; the non-bonded group energies need to be added to
- * enerd.term[F_EPOT] before calling this routine \param[in] inputrec The input record
+ * \c enerd.term[F_EPOT] before calling this routine
+ * \param[in] inputrec The input record
*/
static void checkPotentialEnergyValidity(int64_t step, const gmx_enerdata_t& enerd, const t_inputrec& inputrec)
{
pull_t* pull_work,
int64_t step,
double t,
- gmx_wallcycle_t wcycle,
+ gmx_wallcycle* wcycle,
gmx::ForceProviders* forceProviders,
const matrix box,
gmx::ArrayRef<const gmx::RVec> x,
/* Add the forces from enforced rotation potentials (if any) */
if (inputrec.bRot)
{
- wallcycle_start(wcycle, ewcROTadd);
+ wallcycle_start(wcycle, WallCycleCounter::RotAdd);
enerd->term[F_COM_PULL] +=
add_rot_forces(enforcedRotation, forceWithVirialMtsLevel0->force_, cr, step, t);
- wallcycle_stop(wcycle, ewcROTadd);
+ wallcycle_stop(wcycle, WallCycleCounter::RotAdd);
}
if (ed)
const StepWorkload& stepWork,
GpuEventSynchronizer* xReadyOnDevice,
const real lambdaQ,
- gmx_wallcycle_t wcycle)
+ gmx_wallcycle* wcycle)
{
pme_gpu_prepare_computation(pmedata, box, wcycle, stepWork);
- pme_gpu_launch_spread(pmedata, xReadyOnDevice, wcycle, lambdaQ);
+ bool useGpuDirectComm = false;
+ gmx::PmeCoordinateReceiverGpu* pmeCoordinateReceiverGpu = nullptr;
+ pme_gpu_launch_spread(
+ pmedata, xReadyOnDevice, wcycle, lambdaQ, useGpuDirectComm, pmeCoordinateReceiverGpu);
}
/*! \brief Launch the FFT and gather stages of PME GPU
*/
static void launchPmeGpuFftAndGather(gmx_pme_t* pmedata,
const real lambdaQ,
- gmx_wallcycle_t wcycle,
+ gmx_wallcycle* wcycle,
const gmx::StepWorkload& stepWork)
{
pme_gpu_launch_complex_transforms(pmedata, wcycle, stepWork);
gmx_enerdata_t* enerd,
const real lambdaQ,
const StepWorkload& stepWork,
- gmx_wallcycle_t wcycle)
+ gmx_wallcycle* wcycle)
{
bool isPmeGpuDone = false;
bool isNbGpuDone = false;
const DomainLifetimeWorkload& domainWork,
const StepWorkload& stepWork,
const bool havePpDomainDecomposition,
- gmx_wallcycle_t wcycle)
+ gmx_wallcycle* wcycle)
{
- wallcycle_sub_start(wcycle, ewcsCLEAR_FORCE_BUFFER);
+ wallcycle_sub_start(wcycle, WallCycleSubCounter::ClearForceBuffer);
/* NOTE: We assume fr->shiftForces is all zeros here */
gmx::ForceWithShiftForces forceWithShiftForces(
clearRVecs(forceWithVirial.force_, true);
}
- wallcycle_sub_stop(wcycle, ewcsCLEAR_FORCE_BUFFER);
+ wallcycle_sub_stop(wcycle, WallCycleSubCounter::ClearForceBuffer);
return ForceOutputs(
forceWithShiftForces, forceHelperBuffers->haveDirectVirialContributions(), forceWithVirial);
domainWork.haveCpuBondedWork = true;
}
}
- domainWork.haveGpuBondedWork = ((fr.gpuBonded != nullptr) && fr.gpuBonded->haveInteractions());
+ domainWork.haveGpuBondedWork =
+ ((fr.listedForcesGpu != nullptr) && fr.listedForcesGpu->haveInteractions());
// Note that haveFreeEnergyWork is constant over the whole run
domainWork.haveFreeEnergyWork =
(fr.efep != FreeEnergyPerturbationType::No && mdatoms.nPerturbed != 0);
domainWork.haveSpecialForces || domainWork.haveCpuListedForceWork
|| domainWork.haveFreeEnergyWork || simulationWork.useCpuNonbonded || simulationWork.useCpuPme
|| simulationWork.haveEwaldSurfaceContribution || inputrec.nwall > 0;
+ domainWork.haveLocalForceContribInCpuBuffer =
+ domainWork.haveCpuLocalForceWork || simulationWork.havePpDomainDecomposition;
+ domainWork.haveNonLocalForceContribInCpuBuffer =
+ domainWork.haveCpuBondedWork || domainWork.haveFreeEnergyWork;
return domainWork;
}
* \param[in] mtsLevels The multiple time-stepping levels, either empty or 2 levels
* \param[in] step The current MD step
* \param[in] simulationWork Simulation workload description.
- * \param[in] rankHasPmeDuty If this rank computes PME.
*
* \returns New Stepworkload description.
*/
static StepWorkload setupStepWorkload(const int legacyFlags,
ArrayRef<const gmx::MtsLevel> mtsLevels,
const int64_t step,
- const SimulationWorkload& simulationWork,
- const bool rankHasPmeDuty)
+ const SimulationWorkload& simulationWork)
{
GMX_ASSERT(mtsLevels.empty() || mtsLevels.size() == 2, "Expect 0 or 2 MTS levels");
const bool computeSlowForces = (mtsLevels.empty() || step % mtsLevels[1].stepFactor == 0);
StepWorkload flags;
- flags.stateChanged = ((legacyFlags & GMX_FORCE_STATECHANGED) != 0);
- flags.haveDynamicBox = ((legacyFlags & GMX_FORCE_DYNAMICBOX) != 0);
- flags.doNeighborSearch = ((legacyFlags & GMX_FORCE_NS) != 0);
- flags.computeSlowForces = computeSlowForces;
- flags.computeVirial = ((legacyFlags & GMX_FORCE_VIRIAL) != 0);
- flags.computeEnergy = ((legacyFlags & GMX_FORCE_ENERGY) != 0);
- flags.computeForces = ((legacyFlags & GMX_FORCE_FORCES) != 0);
- flags.computeListedForces = ((legacyFlags & GMX_FORCE_LISTED) != 0);
+ flags.stateChanged = ((legacyFlags & GMX_FORCE_STATECHANGED) != 0);
+ flags.haveDynamicBox = ((legacyFlags & GMX_FORCE_DYNAMICBOX) != 0);
+ flags.doNeighborSearch = ((legacyFlags & GMX_FORCE_NS) != 0);
+ flags.computeSlowForces = computeSlowForces;
+ flags.computeVirial = ((legacyFlags & GMX_FORCE_VIRIAL) != 0);
+ flags.computeEnergy = ((legacyFlags & GMX_FORCE_ENERGY) != 0);
+ flags.computeForces = ((legacyFlags & GMX_FORCE_FORCES) != 0);
+ flags.useOnlyMtsCombinedForceBuffer = ((legacyFlags & GMX_FORCE_DO_NOT_NEED_NORMAL_FORCE) != 0);
+ flags.computeListedForces = ((legacyFlags & GMX_FORCE_LISTED) != 0);
flags.computeNonbondedForces =
((legacyFlags & GMX_FORCE_NONBONDED) != 0) && simulationWork.computeNonbonded
&& !(simulationWork.computeNonbondedAtMtsLevel1 && !computeSlowForces);
}
flags.useGpuXBufferOps = simulationWork.useGpuBufferOps;
// on virial steps the CPU reduction path is taken
- flags.useGpuFBufferOps = simulationWork.useGpuBufferOps && !flags.computeVirial;
- flags.useGpuPmeFReduction = flags.computeSlowForces && flags.useGpuFBufferOps && simulationWork.useGpuPme
- && (rankHasPmeDuty || simulationWork.useGpuPmePpCommunication);
- flags.useGpuXHalo = simulationWork.useGpuHaloExchange;
- flags.useGpuFHalo = simulationWork.useGpuHaloExchange && flags.useGpuFBufferOps;
+ flags.useGpuFBufferOps = simulationWork.useGpuBufferOps && !flags.computeVirial;
+ const bool rankHasGpuPmeTask = simulationWork.useGpuPme && !simulationWork.haveSeparatePmeRank;
+ flags.useGpuPmeFReduction = flags.computeSlowForces && flags.useGpuFBufferOps
+ && (rankHasGpuPmeTask || simulationWork.useGpuPmePpCommunication);
+ flags.useGpuXHalo = simulationWork.useGpuHaloExchange && !flags.doNeighborSearch;
+ flags.useGpuFHalo = simulationWork.useGpuHaloExchange && flags.useGpuFBufferOps;
+ flags.haveGpuPmeOnThisRank = rankHasGpuPmeTask && flags.computeSlowForces;
+ flags.combineMtsForcesBeforeHaloExchange =
+ (flags.computeForces && simulationWork.useMts && flags.computeSlowForces
+ && flags.useOnlyMtsCombinedForceBuffer
+ && !(flags.computeVirial || simulationWork.useGpuNonbonded || flags.haveGpuPmeOnThisRank));
return flags;
}
/* \brief Launch end-of-step GPU tasks: buffer clearing and rolling pruning.
*
- * TODO: eliminate \p useGpuPmeOnThisRank when this is
- * incorporated in DomainLifetimeWorkload.
*/
static void launchGpuEndOfStepTasks(nonbonded_verlet_t* nbv,
- gmx::GpuBonded* gpuBonded,
+ gmx::ListedForcesGpu* listedForcesGpu,
gmx_pme_t* pmedata,
gmx_enerdata_t* enerd,
const gmx::MdrunScheduleWorkload& runScheduleWork,
- bool useGpuPmeOnThisRank,
int64_t step,
- gmx_wallcycle_t wcycle)
+ gmx_wallcycle* wcycle)
{
if (runScheduleWork.simulationWork.useGpuNonbonded && runScheduleWork.stepWork.computeNonbondedForces)
{
}
/* now clear the GPU outputs while we finish the step on the CPU */
- wallcycle_start_nocount(wcycle, ewcLAUNCH_GPU);
- wallcycle_sub_start_nocount(wcycle, ewcsLAUNCH_GPU_NONBONDED);
+ wallcycle_start_nocount(wcycle, WallCycleCounter::LaunchGpu);
+ wallcycle_sub_start_nocount(wcycle, WallCycleSubCounter::LaunchGpuNonBonded);
Nbnxm::gpu_clear_outputs(nbv->gpu_nbv, runScheduleWork.stepWork.computeVirial);
- wallcycle_sub_stop(wcycle, ewcsLAUNCH_GPU_NONBONDED);
- wallcycle_stop(wcycle, ewcLAUNCH_GPU);
+ wallcycle_sub_stop(wcycle, WallCycleSubCounter::LaunchGpuNonBonded);
+ wallcycle_stop(wcycle, WallCycleCounter::LaunchGpu);
}
- if (useGpuPmeOnThisRank)
+ if (runScheduleWork.stepWork.haveGpuPmeOnThisRank)
{
pme_gpu_reinit_computation(pmedata, wcycle);
}
// in principle this should be included in the DD balancing region,
// but generally it is infrequent so we'll omit it for the sake of
// simpler code
- gpuBonded->waitAccumulateEnergyTerms(enerd);
+ listedForcesGpu->waitAccumulateEnergyTerms(enerd);
- gpuBonded->clearEnergies();
+ listedForcesGpu->clearEnergies();
}
}
}
}
-/*! \brief Combines MTS level0 and level1 force buffes into a full and MTS-combined force buffer.
+/*! \brief Combines MTS level0 and level1 force buffers into a full and MTS-combined force buffer.
*
* \param[in] numAtoms The number of atoms to combine forces for
* \param[in,out] forceMtsLevel0 Input: F_level0, output: F_level0 + F_level1
ArrayRef<RVec> forceMts,
const real mtsFactor)
{
- const int gmx_unused numThreads = gmx_omp_nthreads_get(emntDefault);
+ const int gmx_unused numThreads = gmx_omp_nthreads_get(ModuleMultiThread::Default);
#pragma omp parallel for num_threads(numThreads) schedule(static)
for (int i = 0; i < numAtoms; i++)
{
}
}
-/*! \brief Setup for the local and non-local GPU force reductions:
+/*! \brief Setup for the local GPU force reduction:
* reinitialization plus the registration of forces and dependencies.
*
- * \param [in] runScheduleWork Schedule workload flag structure
- * \param [in] cr Communication record object
- * \param [in] fr Force record object
+ * \param [in] runScheduleWork Schedule workload flag structure
+ * \param [in] nbv Non-bonded Verlet object
+ * \param [in] stateGpu GPU state propagator object
+ * \param [in] gpuForceReduction GPU force reduction object
+ * \param [in] pmePpCommGpu PME-PP GPU communication object
+ * \param [in] pmedata PME data object
+ * \param [in] dd Domain decomposition object
*/
-static void setupGpuForceReductions(gmx::MdrunScheduleWorkload* runScheduleWork,
- const t_commrec* cr,
- t_forcerec* fr)
+static void setupLocalGpuForceReduction(const gmx::MdrunScheduleWorkload* runScheduleWork,
+ const nonbonded_verlet_t* nbv,
+ gmx::StatePropagatorDataGpu* stateGpu,
+ gmx::GpuForceReduction* gpuForceReduction,
+ gmx::PmePpCommGpu* pmePpCommGpu,
+ const gmx_pme_t* pmedata,
+ const gmx_domdec_t* dd)
{
-
- nonbonded_verlet_t* nbv = fr->nbv.get();
- gmx::StatePropagatorDataGpu* stateGpu = fr->stateGpu;
+ GMX_ASSERT(!runScheduleWork->simulationWork.useMts,
+ "GPU force reduction is not compatible with MTS");
// (re-)initialize local GPU force reduction
- const bool accumulate =
- runScheduleWork->domainWork.haveCpuLocalForceWork || havePPDomainDecomposition(cr);
+ const bool accumulate = runScheduleWork->domainWork.haveCpuLocalForceWork
+ || runScheduleWork->simulationWork.havePpDomainDecomposition;
const int atomStart = 0;
- fr->gpuForceReduction[gmx::AtomLocality::Local]->reinit(stateGpu->getForces(),
- nbv->getNumAtoms(AtomLocality::Local),
- nbv->getGridIndices(),
- atomStart,
- accumulate,
- stateGpu->fReducedOnDevice());
+ gpuForceReduction->reinit(stateGpu->getForces(),
+ nbv->getNumAtoms(AtomLocality::Local),
+ nbv->getGridIndices(),
+ atomStart,
+ accumulate,
+ stateGpu->fReducedOnDevice(AtomLocality::Local));
// register forces and add dependencies
- fr->gpuForceReduction[gmx::AtomLocality::Local]->registerNbnxmForce(nbv->getGpuForces());
+ gpuForceReduction->registerNbnxmForce(Nbnxm::gpu_get_f(nbv->gpu_nbv));
- if (runScheduleWork->simulationWork.useGpuPme
- && (thisRankHasDuty(cr, DUTY_PME) || runScheduleWork->simulationWork.useGpuPmePpCommunication))
+ DeviceBuffer<gmx::RVec> pmeForcePtr;
+ GpuEventSynchronizer* pmeSynchronizer = nullptr;
+ bool havePmeContribution = false;
+
+ if (runScheduleWork->simulationWork.useGpuPme && !runScheduleWork->simulationWork.haveSeparatePmeRank)
{
- DeviceBuffer<gmx::RVec> forcePtr =
- thisRankHasDuty(cr, DUTY_PME) ? pme_gpu_get_device_f(fr->pmedata)
- : // PME force buffer on same GPU
- fr->pmePpCommGpu->getGpuForceStagingPtr(); // buffer received from other GPU
- fr->gpuForceReduction[gmx::AtomLocality::Local]->registerRvecForce(forcePtr);
+ pmeForcePtr = pme_gpu_get_device_f(pmedata);
+ pmeSynchronizer = pme_gpu_get_f_ready_synchronizer(pmedata);
+ havePmeContribution = true;
+ }
+ else if (runScheduleWork->simulationWork.useGpuPmePpCommunication)
+ {
+ pmeForcePtr = pmePpCommGpu->getGpuForceStagingPtr();
+ if (GMX_THREAD_MPI)
+ {
+ pmeSynchronizer = pmePpCommGpu->getForcesReadySynchronizer();
+ }
+ havePmeContribution = true;
+ }
- GpuEventSynchronizer* const pmeSynchronizer =
- (thisRankHasDuty(cr, DUTY_PME) ? pme_gpu_get_f_ready_synchronizer(fr->pmedata)
- : // PME force buffer on same GPU
- fr->pmePpCommGpu->getForcesReadySynchronizer()); // buffer received from other GPU
- fr->gpuForceReduction[gmx::AtomLocality::Local]->addDependency(pmeSynchronizer);
+ if (havePmeContribution)
+ {
+ gpuForceReduction->registerRvecForce(pmeForcePtr);
+ if (!runScheduleWork->simulationWork.useGpuPmePpCommunication || GMX_THREAD_MPI)
+ {
+ GMX_ASSERT(pmeSynchronizer != nullptr, "PME force ready cuda event should not be NULL");
+ gpuForceReduction->addDependency(pmeSynchronizer);
+ }
}
- if ((runScheduleWork->domainWork.haveCpuLocalForceWork || havePPDomainDecomposition(cr))
- && !runScheduleWork->simulationWork.useGpuHaloExchange)
+ if (runScheduleWork->domainWork.haveCpuLocalForceWork
+ || (runScheduleWork->simulationWork.havePpDomainDecomposition
+ && !runScheduleWork->simulationWork.useGpuHaloExchange))
{
- auto forcesReadyLocality = havePPDomainDecomposition(cr) ? AtomLocality::Local : AtomLocality::All;
- const bool useGpuForceBufferOps = true;
- fr->gpuForceReduction[gmx::AtomLocality::Local]->addDependency(
- stateGpu->getForcesReadyOnDeviceEvent(forcesReadyLocality, useGpuForceBufferOps));
+ gpuForceReduction->addDependency(stateGpu->fReadyOnDevice(AtomLocality::Local));
}
if (runScheduleWork->simulationWork.useGpuHaloExchange)
{
- fr->gpuForceReduction[gmx::AtomLocality::Local]->addDependency(
- cr->dd->gpuHaloExchange[0][0]->getForcesReadyOnDeviceEvent());
+ gpuForceReduction->addDependency(dd->gpuHaloExchange[0][0]->getForcesReadyOnDeviceEvent());
}
+}
- if (havePPDomainDecomposition(cr))
- {
- // (re-)initialize non-local GPU force reduction
- const bool accumulate = runScheduleWork->domainWork.haveCpuBondedWork
- || runScheduleWork->domainWork.haveFreeEnergyWork;
- const int atomStart = dd_numHomeAtoms(*cr->dd);
- fr->gpuForceReduction[gmx::AtomLocality::NonLocal]->reinit(stateGpu->getForces(),
- nbv->getNumAtoms(AtomLocality::NonLocal),
- nbv->getGridIndices(),
- atomStart,
- accumulate);
+/*! \brief Setup for the non-local GPU force reduction:
+ * reinitialization plus the registration of forces and dependencies.
+ *
+ * \param [in] runScheduleWork Schedule workload flag structure
+ * \param [in] nbv Non-bonded Verlet object
+ * \param [in] stateGpu GPU state propagator object
+ * \param [in] gpuForceReduction GPU force reduction object
+ * \param [in] dd Domain decomposition object
+ */
+static void setupNonLocalGpuForceReduction(const gmx::MdrunScheduleWorkload* runScheduleWork,
+ const nonbonded_verlet_t* nbv,
+ gmx::StatePropagatorDataGpu* stateGpu,
+ gmx::GpuForceReduction* gpuForceReduction,
+ const gmx_domdec_t* dd)
+{
+ // (re-)initialize non-local GPU force reduction
+ const bool accumulate = runScheduleWork->domainWork.haveCpuBondedWork
+ || runScheduleWork->domainWork.haveFreeEnergyWork;
+ const int atomStart = dd_numHomeAtoms(*dd);
+ gpuForceReduction->reinit(stateGpu->getForces(),
+ nbv->getNumAtoms(AtomLocality::NonLocal),
+ nbv->getGridIndices(),
+ atomStart,
+ accumulate,
+ stateGpu->fReducedOnDevice(AtomLocality::NonLocal));
- // register forces and add dependencies
- fr->gpuForceReduction[gmx::AtomLocality::NonLocal]->registerNbnxmForce(nbv->getGpuForces());
- if (runScheduleWork->domainWork.haveCpuBondedWork || runScheduleWork->domainWork.haveFreeEnergyWork)
- {
- fr->gpuForceReduction[gmx::AtomLocality::NonLocal]->addDependency(
- stateGpu->getForcesReadyOnDeviceEvent(AtomLocality::NonLocal, true));
- }
+ // register forces and add dependencies
+ gpuForceReduction->registerNbnxmForce(Nbnxm::gpu_get_f(nbv->gpu_nbv));
+
+ if (runScheduleWork->domainWork.haveNonLocalForceContribInCpuBuffer)
+ {
+ gpuForceReduction->addDependency(stateGpu->fReadyOnDevice(AtomLocality::NonLocal));
}
}
+/*! \brief Return the number of local atoms.
+ */
+static int getLocalAtomCount(const gmx_domdec_t* dd, const t_mdatoms& mdatoms, bool havePPDomainDecomposition)
+{
+ GMX_ASSERT(!(havePPDomainDecomposition && (dd == nullptr)),
+ "Can't have PP decomposition with dd uninitialized!");
+ return havePPDomainDecomposition ? dd_numAtomsZones(*dd) : mdatoms.homenr;
+}
+
+
void do_force(FILE* fplog,
const t_commrec* cr,
const gmx_multisim_t* ms,
pull_t* pull_work,
int64_t step,
t_nrnb* nrnb,
- gmx_wallcycle_t wcycle,
+ gmx_wallcycle* wcycle,
const gmx_localtop_t* top,
const matrix box,
gmx::ArrayRefWithPadding<gmx::RVec> x,
rvec muTotal,
double t,
gmx_edsam* ed,
+ CpuPpLongRangeNonbondeds* longRangeNonbondeds,
int legacyFlags,
const DDBalanceRegionHandler& ddBalanceRegionHandler)
{
const SimulationWorkload& simulationWork = runScheduleWork->simulationWork;
- runScheduleWork->stepWork = setupStepWorkload(
- legacyFlags, inputrec.mtsLevels, step, simulationWork, thisRankHasDuty(cr, DUTY_PME));
+ runScheduleWork->stepWork = setupStepWorkload(legacyFlags, inputrec.mtsLevels, step, simulationWork);
const StepWorkload& stepWork = runScheduleWork->stepWork;
- const bool useGpuPmeOnThisRank =
- simulationWork.useGpuPme && thisRankHasDuty(cr, DUTY_PME) && stepWork.computeSlowForces;
+ if (stepWork.useGpuFHalo && !runScheduleWork->domainWork.haveCpuLocalForceWork)
+ {
+ // GPU Force halo exchange will set a subset of local atoms with remote non-local data
+ // First clear local portion of force array, so that untouched atoms are zero.
+ // The dependency for this is that forces from previous timestep have been consumed,
+ // which is satisfied when getCoordinatesReadyOnDeviceEvent has been marked.
+ stateGpu->clearForcesOnGpu(AtomLocality::Local,
+ stateGpu->getCoordinatesReadyOnDeviceEvent(
+ AtomLocality::Local, simulationWork, stepWork));
+ }
/* At a search step we need to start the first balancing region
* somewhere early inside the step after communication during domain
}
const bool fillGrid = (stepWork.doNeighborSearch && stepWork.stateChanged);
- const bool calcCGCM = (fillGrid && !DOMAINDECOMP(cr));
+ const bool calcCGCM = (fillGrid && !haveDDAtomOrdering(*cr));
if (calcCGCM)
{
put_atoms_in_box_omp(fr->pbcType,
box,
x.unpaddedArrayRef().subArray(0, mdatoms->homenr),
- gmx_omp_nthreads_get(emntDefault));
+ gmx_omp_nthreads_get(ModuleMultiThread::Default));
inc_nrnb(nrnb, eNR_SHIFTX, mdatoms->homenr);
}
}
nbnxn_atomdata_copy_shiftvec(stepWork.haveDynamicBox, fr->shift_vec, nbv->nbat.get());
const bool pmeSendCoordinatesFromGpu =
- GMX_MPI && simulationWork.useGpuPmePpCommunication && !(stepWork.doNeighborSearch);
+ simulationWork.useGpuPmePpCommunication && !(stepWork.doNeighborSearch);
const bool reinitGpuPmePpComms =
- GMX_MPI && simulationWork.useGpuPmePpCommunication && (stepWork.doNeighborSearch);
+ simulationWork.useGpuPmePpCommunication && (stepWork.doNeighborSearch);
- const auto localXReadyOnDevice = (useGpuPmeOnThisRank || simulationWork.useGpuBufferOps)
- ? stateGpu->getCoordinatesReadyOnDeviceEvent(
- AtomLocality::Local, simulationWork, stepWork)
- : nullptr;
+ auto* localXReadyOnDevice = (stepWork.haveGpuPmeOnThisRank || simulationWork.useGpuBufferOps)
+ ? stateGpu->getCoordinatesReadyOnDeviceEvent(
+ AtomLocality::Local, simulationWork, stepWork)
+ : nullptr;
+ GMX_ASSERT(simulationWork.useGpuHaloExchange
+ == ((cr->dd != nullptr) && (!cr->dd->gpuHaloExchange[0].empty())),
+ "The GPU halo exchange is active, but it has not been constructed.");
+
+ bool gmx_used_in_debug haveCopiedXFromGpu = false;
// Copy coordinate from the GPU if update is on the GPU and there
// are forces to be computed on the CPU, or for the computation of
// virial, or if host-side data will be transferred from this task
// to a remote task for halo exchange or PME-PP communication. At
// search steps the current coordinates are already on the host,
// hence copy is not needed.
- const bool haveHostPmePpComms =
- !thisRankHasDuty(cr, DUTY_PME) && !simulationWork.useGpuPmePpCommunication;
-
- GMX_ASSERT(simulationWork.useGpuHaloExchange
- == ((cr->dd != nullptr) && (!cr->dd->gpuHaloExchange[0].empty())),
- "The GPU halo exchange is active, but it has not been constructed.");
- const bool haveHostHaloExchangeComms =
- havePPDomainDecomposition(cr) && !simulationWork.useGpuHaloExchange;
-
- bool gmx_used_in_debug haveCopiedXFromGpu = false;
if (simulationWork.useGpuUpdate && !stepWork.doNeighborSearch
&& (runScheduleWork->domainWork.haveCpuLocalForceWork || stepWork.computeVirial
- || haveHostPmePpComms || haveHostHaloExchangeComms))
+ || simulationWork.useCpuPmePpCommunication || simulationWork.useCpuHaloExchange
+ || simulationWork.computeMuTot))
{
stateGpu->copyCoordinatesFromGpu(x.unpaddedArrayRef(), AtomLocality::Local);
haveCopiedXFromGpu = true;
}
- // If coordinates are to be sent to PME task from CPU memory, perform that send here.
- // Otherwise the send will occur after H2D coordinate transfer.
- if (GMX_MPI && !thisRankHasDuty(cr, DUTY_PME) && !pmeSendCoordinatesFromGpu && stepWork.computeSlowForces)
- {
- /* Send particle coordinates to the pme nodes */
- if (!stepWork.doNeighborSearch && simulationWork.useGpuUpdate)
- {
- GMX_ASSERT(haveCopiedXFromGpu,
- "a wait should only be triggered if copy has been scheduled");
- stateGpu->waitCoordinatesReadyOnHost(AtomLocality::Local);
- }
-
- gmx_pme_send_coordinates(fr,
- cr,
- box,
- as_rvec_array(x.unpaddedArrayRef().data()),
- lambda[static_cast<int>(FreeEnergyPerturbationCouplingType::Coul)],
- lambda[static_cast<int>(FreeEnergyPerturbationCouplingType::Vdw)],
- (stepWork.computeVirial || stepWork.computeEnergy),
- step,
- simulationWork.useGpuPmePpCommunication,
- reinitGpuPmePpComms,
- pmeSendCoordinatesFromGpu,
- localXReadyOnDevice,
- wcycle);
- }
-
// Coordinates on the device are needed if PME or BufferOps are offloaded.
// The local coordinates can be copied right away.
// NOTE: Consider moving this copy to right after they are updated and constrained,
// if the later is not offloaded.
- if (useGpuPmeOnThisRank || stepWork.useGpuXBufferOps)
+ if (stepWork.haveGpuPmeOnThisRank || stepWork.useGpuXBufferOps)
{
if (stepWork.doNeighborSearch)
{
// TODO refactor this to do_md, after partitioning.
stateGpu->reinit(mdatoms->homenr,
- cr->dd != nullptr ? dd_numAtomsZones(*cr->dd) : mdatoms->homenr);
- if (useGpuPmeOnThisRank)
+ getLocalAtomCount(cr->dd, *mdatoms, simulationWork.havePpDomainDecomposition));
+ if (stepWork.haveGpuPmeOnThisRank)
{
// TODO: This should be moved into PME setup function ( pme_gpu_prepare_computation(...) )
pme_gpu_set_device_x(fr->pmedata, stateGpu->getCoordinates());
{
GMX_ASSERT(stateGpu != nullptr, "stateGpu should not be null");
stateGpu->copyCoordinatesToGpu(x.unpaddedArrayRef(), AtomLocality::Local);
+ if (stepWork.doNeighborSearch)
+ {
+ /* On NS steps, we skip X buffer ops. So, unless we use PME or direct GPU
+ * communications, we don't wait for the coordinates on the device,
+ * and we must consume the event here.
+ * Issue #3988. */
+ const bool eventWillBeConsumedByGpuPme = stepWork.haveGpuPmeOnThisRank;
+ const bool eventWillBeConsumedByGpuPmePPComm =
+ (simulationWork.haveSeparatePmeRank && stepWork.computeSlowForces)
+ && pmeSendCoordinatesFromGpu;
+ if (!eventWillBeConsumedByGpuPme && !eventWillBeConsumedByGpuPmePPComm)
+ {
+ stateGpu->consumeCoordinatesCopiedToDeviceEvent(AtomLocality::Local);
+ }
+ }
}
}
- // If coordinates are to be sent to PME task from GPU memory, perform that send here.
- // Otherwise the send will occur before the H2D coordinate transfer.
- if (!thisRankHasDuty(cr, DUTY_PME) && pmeSendCoordinatesFromGpu)
+ if (simulationWork.haveSeparatePmeRank && stepWork.computeSlowForces)
{
/* Send particle coordinates to the pme nodes */
+ if (!pmeSendCoordinatesFromGpu && !stepWork.doNeighborSearch && simulationWork.useGpuUpdate)
+ {
+ GMX_ASSERT(haveCopiedXFromGpu,
+ "a wait should only be triggered if copy has been scheduled");
+ stateGpu->waitCoordinatesReadyOnHost(AtomLocality::Local);
+ }
+
gmx_pme_send_coordinates(fr,
cr,
box,
- as_rvec_array(x.unpaddedArrayRef().data()),
+ x.unpaddedArrayRef(),
lambda[static_cast<int>(FreeEnergyPerturbationCouplingType::Coul)],
lambda[static_cast<int>(FreeEnergyPerturbationCouplingType::Vdw)],
(stepWork.computeVirial || stepWork.computeEnergy),
simulationWork.useGpuPmePpCommunication,
reinitGpuPmePpComms,
pmeSendCoordinatesFromGpu,
+ stepWork.useGpuPmeFReduction,
localXReadyOnDevice,
wcycle);
}
- if (useGpuPmeOnThisRank)
+ if (stepWork.haveGpuPmeOnThisRank)
{
launchPmeGpuSpread(fr->pmedata,
box,
fr->wholeMoleculeTransform->updateForAtomPbcJumps(x.unpaddedArrayRef(), box);
}
- wallcycle_start(wcycle, ewcNS);
- if (!DOMAINDECOMP(cr))
+ wallcycle_start(wcycle, WallCycleCounter::NS);
+ if (!haveDDAtomOrdering(*cr))
{
const rvec vzero = { 0.0_real, 0.0_real, 0.0_real };
const rvec boxDiagonal = { box[XX][XX], box[YY][YY], box[ZZ][ZZ] };
- wallcycle_sub_start(wcycle, ewcsNBS_GRID_LOCAL);
+ wallcycle_sub_start(wcycle, WallCycleSubCounter::NBSGridLocal);
nbnxn_put_on_grid(nbv,
box,
0,
nullptr,
{ 0, mdatoms->homenr },
-1,
- fr->cginfo,
+ fr->atomInfo,
x.unpaddedArrayRef(),
0,
nullptr);
- wallcycle_sub_stop(wcycle, ewcsNBS_GRID_LOCAL);
+ wallcycle_sub_stop(wcycle, WallCycleSubCounter::NBSGridLocal);
}
else
{
- wallcycle_sub_start(wcycle, ewcsNBS_GRID_NONLOCAL);
- nbnxn_put_on_grid_nonlocal(nbv, domdec_zones(cr->dd), fr->cginfo, x.unpaddedArrayRef());
- wallcycle_sub_stop(wcycle, ewcsNBS_GRID_NONLOCAL);
+ wallcycle_sub_start(wcycle, WallCycleSubCounter::NBSGridNonLocal);
+ nbnxn_put_on_grid_nonlocal(nbv, domdec_zones(cr->dd), fr->atomInfo, x.unpaddedArrayRef());
+ wallcycle_sub_stop(wcycle, WallCycleSubCounter::NBSGridNonLocal);
}
nbv->setAtomProperties(gmx::constArrayRefFromArray(mdatoms->typeA, mdatoms->nr),
gmx::constArrayRefFromArray(mdatoms->chargeA, mdatoms->nr),
- fr->cginfo);
+ fr->atomInfo);
- wallcycle_stop(wcycle, ewcNS);
+ wallcycle_stop(wcycle, WallCycleCounter::NS);
/* initialize the GPU nbnxm atom data and bonded data structures */
if (simulationWork.useGpuNonbonded)
{
- // Note: cycle counting only nononbondeds, gpuBonded counts internally
- wallcycle_start_nocount(wcycle, ewcLAUNCH_GPU);
- wallcycle_sub_start_nocount(wcycle, ewcsLAUNCH_GPU_NONBONDED);
+ // Note: cycle counting only nononbondeds, GPU listed forces counts internally
+ wallcycle_start_nocount(wcycle, WallCycleCounter::LaunchGpu);
+ wallcycle_sub_start_nocount(wcycle, WallCycleSubCounter::LaunchGpuNonBonded);
Nbnxm::gpu_init_atomdata(nbv->gpu_nbv, nbv->nbat.get());
- wallcycle_sub_stop(wcycle, ewcsLAUNCH_GPU_NONBONDED);
- wallcycle_stop(wcycle, ewcLAUNCH_GPU);
+ wallcycle_sub_stop(wcycle, WallCycleSubCounter::LaunchGpuNonBonded);
+ wallcycle_stop(wcycle, WallCycleCounter::LaunchGpu);
- if (fr->gpuBonded)
+ if (fr->listedForcesGpu)
{
/* Now we put all atoms on the grid, we can assign bonded
* interactions to the GPU, where the grid order is
// TODO the xq, f, and fshift buffers are now shared
// resources, so they should be maintained by a
// higher-level object than the nb module.
- fr->gpuBonded->updateInteractionListsAndDeviceBuffers(nbv->getGridIndices(),
- top->idef,
- Nbnxm::gpu_get_xq(nbv->gpu_nbv),
- Nbnxm::gpu_get_f(nbv->gpu_nbv),
- Nbnxm::gpu_get_fshift(nbv->gpu_nbv));
+ fr->listedForcesGpu->updateInteractionListsAndDeviceBuffers(
+ nbv->getGridIndices(),
+ top->idef,
+ Nbnxm::gpu_get_xq(nbv->gpu_nbv),
+ Nbnxm::gpu_get_f(nbv->gpu_nbv),
+ Nbnxm::gpu_get_fshift(nbv->gpu_nbv));
}
}
runScheduleWork->domainWork = setupDomainLifetimeWorkload(
inputrec, *fr, pull_work, ed, *mdatoms, simulationWork, stepWork);
- wallcycle_start_nocount(wcycle, ewcNS);
- wallcycle_sub_start(wcycle, ewcsNBS_SEARCH_LOCAL);
+ wallcycle_start_nocount(wcycle, WallCycleCounter::NS);
+ wallcycle_sub_start(wcycle, WallCycleSubCounter::NBSSearchLocal);
/* Note that with a GPU the launch overhead of the list transfer is not timed separately */
nbv->constructPairlist(InteractionLocality::Local, top->excls, step, nrnb);
- nbv->setupGpuShortRangeWork(fr->gpuBonded, InteractionLocality::Local);
+ nbv->setupGpuShortRangeWork(fr->listedForcesGpu.get(), InteractionLocality::Local);
- wallcycle_sub_stop(wcycle, ewcsNBS_SEARCH_LOCAL);
- wallcycle_stop(wcycle, ewcNS);
+ wallcycle_sub_stop(wcycle, WallCycleSubCounter::NBSSearchLocal);
+ wallcycle_stop(wcycle, WallCycleCounter::NS);
if (stepWork.useGpuXBufferOps)
{
if (simulationWork.useGpuBufferOps)
{
- setupGpuForceReductions(runScheduleWork, cr, fr);
+ setupLocalGpuForceReduction(runScheduleWork,
+ fr->nbv.get(),
+ stateGpu,
+ fr->gpuForceReduction[gmx::AtomLocality::Local].get(),
+ fr->pmePpCommGpu.get(),
+ fr->pmedata,
+ cr->dd);
+ if (runScheduleWork->simulationWork.havePpDomainDecomposition)
+ {
+ setupNonLocalGpuForceReduction(runScheduleWork,
+ fr->nbv.get(),
+ stateGpu,
+ fr->gpuForceReduction[gmx::AtomLocality::NonLocal].get(),
+ cr->dd);
+ }
}
}
else if (!EI_TPI(inputrec.eI) && stepWork.computeNonbondedForces)
{
ddBalanceRegionHandler.openBeforeForceComputationGpu();
- wallcycle_start(wcycle, ewcLAUNCH_GPU);
- wallcycle_sub_start(wcycle, ewcsLAUNCH_GPU_NONBONDED);
+ wallcycle_start(wcycle, WallCycleCounter::LaunchGpu);
+ wallcycle_sub_start(wcycle, WallCycleSubCounter::LaunchGpuNonBonded);
Nbnxm::gpu_upload_shiftvec(nbv->gpu_nbv, nbv->nbat.get());
if (stepWork.doNeighborSearch || !stepWork.useGpuXBufferOps)
{
Nbnxm::gpu_copy_xq_to_gpu(nbv->gpu_nbv, nbv->nbat.get(), AtomLocality::Local);
}
- wallcycle_sub_stop(wcycle, ewcsLAUNCH_GPU_NONBONDED);
- wallcycle_stop(wcycle, ewcLAUNCH_GPU);
+ wallcycle_sub_stop(wcycle, WallCycleSubCounter::LaunchGpuNonBonded);
+ wallcycle_stop(wcycle, WallCycleCounter::LaunchGpu);
// with X buffer ops offloaded to the GPU on all but the search steps
// bonded work not split into separate local and non-local, so with DD
// we can only launch the kernel after non-local coordinates have been received.
- if (domainWork.haveGpuBondedWork && !havePPDomainDecomposition(cr))
+ if (domainWork.haveGpuBondedWork && !simulationWork.havePpDomainDecomposition)
{
- fr->gpuBonded->setPbcAndlaunchKernel(fr->pbcType, box, fr->bMolPBC, stepWork);
+ fr->listedForcesGpu->setPbcAndlaunchKernel(fr->pbcType, box, fr->bMolPBC, stepWork);
}
/* launch local nonbonded work on GPU */
- wallcycle_start_nocount(wcycle, ewcLAUNCH_GPU);
- wallcycle_sub_start_nocount(wcycle, ewcsLAUNCH_GPU_NONBONDED);
+ wallcycle_start_nocount(wcycle, WallCycleCounter::LaunchGpu);
+ wallcycle_sub_start_nocount(wcycle, WallCycleSubCounter::LaunchGpuNonBonded);
do_nb_verlet(fr, ic, enerd, stepWork, InteractionLocality::Local, enbvClearFNo, step, nrnb, wcycle);
- wallcycle_sub_stop(wcycle, ewcsLAUNCH_GPU_NONBONDED);
- wallcycle_stop(wcycle, ewcLAUNCH_GPU);
+ wallcycle_sub_stop(wcycle, WallCycleSubCounter::LaunchGpuNonBonded);
+ wallcycle_stop(wcycle, WallCycleCounter::LaunchGpu);
}
- if (useGpuPmeOnThisRank)
+ if (stepWork.haveGpuPmeOnThisRank)
{
// In PME GPU and mixed mode we launch FFT / gather after the
// X copy/transform to allow overlap as well as after the GPU NB
/* Communicate coordinates and sum dipole if necessary +
do non-local pair search */
- if (havePPDomainDecomposition(cr))
+ if (simulationWork.havePpDomainDecomposition)
{
if (stepWork.doNeighborSearch)
{
// TODO: fuse this branch with the above large stepWork.doNeighborSearch block
- wallcycle_start_nocount(wcycle, ewcNS);
- wallcycle_sub_start(wcycle, ewcsNBS_SEARCH_NONLOCAL);
+ wallcycle_start_nocount(wcycle, WallCycleCounter::NS);
+ wallcycle_sub_start(wcycle, WallCycleSubCounter::NBSSearchNonLocal);
/* Note that with a GPU the launch overhead of the list transfer is not timed separately */
nbv->constructPairlist(InteractionLocality::NonLocal, top->excls, step, nrnb);
- nbv->setupGpuShortRangeWork(fr->gpuBonded, InteractionLocality::NonLocal);
- wallcycle_sub_stop(wcycle, ewcsNBS_SEARCH_NONLOCAL);
- wallcycle_stop(wcycle, ewcNS);
+ nbv->setupGpuShortRangeWork(fr->listedForcesGpu.get(), InteractionLocality::NonLocal);
+ wallcycle_sub_stop(wcycle, WallCycleSubCounter::NBSSearchNonLocal);
+ wallcycle_stop(wcycle, WallCycleCounter::NS);
// TODO refactor this GPU halo exchange re-initialisation
// to location in do_md where GPU halo exchange is
// constructed at partitioning, after above stateGpu
}
else
{
+ GpuEventSynchronizer* gpuCoordinateHaloLaunched = nullptr;
if (stepWork.useGpuXHalo)
{
// The following must be called after local setCoordinates (which records an event
// when the coordinate data has been copied to the device).
- communicateGpuHaloCoordinates(*cr, box, localXReadyOnDevice);
+ gpuCoordinateHaloLaunched = communicateGpuHaloCoordinates(*cr, box, localXReadyOnDevice);
if (domainWork.haveCpuBondedWork || domainWork.haveFreeEnergyWork)
{
// non-local part of coordinate buffer must be copied back to host for CPU work
- stateGpu->copyCoordinatesFromGpu(x.unpaddedArrayRef(), AtomLocality::NonLocal);
+ stateGpu->copyCoordinatesFromGpu(
+ x.unpaddedArrayRef(), AtomLocality::NonLocal, gpuCoordinateHaloLaunched);
}
}
else
if (stepWork.useGpuXBufferOps)
{
- if (!useGpuPmeOnThisRank && !stepWork.useGpuXHalo)
+ if (!stepWork.useGpuXHalo)
{
stateGpu->copyCoordinatesToGpu(x.unpaddedArrayRef(), AtomLocality::NonLocal);
}
- nbv->convertCoordinatesGpu(AtomLocality::NonLocal,
- stateGpu->getCoordinates(),
- stateGpu->getCoordinatesReadyOnDeviceEvent(
- AtomLocality::NonLocal, simulationWork, stepWork));
+ nbv->convertCoordinatesGpu(
+ AtomLocality::NonLocal,
+ stateGpu->getCoordinates(),
+ stateGpu->getCoordinatesReadyOnDeviceEvent(
+ AtomLocality::NonLocal, simulationWork, stepWork, gpuCoordinateHaloLaunched));
}
else
{
if (stepWork.doNeighborSearch || !stepWork.useGpuXBufferOps)
{
- wallcycle_start(wcycle, ewcLAUNCH_GPU);
- wallcycle_sub_start(wcycle, ewcsLAUNCH_GPU_NONBONDED);
+ wallcycle_start(wcycle, WallCycleCounter::LaunchGpu);
+ wallcycle_sub_start(wcycle, WallCycleSubCounter::LaunchGpuNonBonded);
Nbnxm::gpu_copy_xq_to_gpu(nbv->gpu_nbv, nbv->nbat.get(), AtomLocality::NonLocal);
- wallcycle_sub_stop(wcycle, ewcsLAUNCH_GPU_NONBONDED);
- wallcycle_stop(wcycle, ewcLAUNCH_GPU);
+ wallcycle_sub_stop(wcycle, WallCycleSubCounter::LaunchGpuNonBonded);
+ wallcycle_stop(wcycle, WallCycleCounter::LaunchGpu);
}
if (domainWork.haveGpuBondedWork)
{
- fr->gpuBonded->setPbcAndlaunchKernel(fr->pbcType, box, fr->bMolPBC, stepWork);
+ fr->listedForcesGpu->setPbcAndlaunchKernel(fr->pbcType, box, fr->bMolPBC, stepWork);
}
/* launch non-local nonbonded tasks on GPU */
- wallcycle_start_nocount(wcycle, ewcLAUNCH_GPU);
- wallcycle_sub_start(wcycle, ewcsLAUNCH_GPU_NONBONDED);
+ wallcycle_start_nocount(wcycle, WallCycleCounter::LaunchGpu);
+ wallcycle_sub_start(wcycle, WallCycleSubCounter::LaunchGpuNonBonded);
do_nb_verlet(fr, ic, enerd, stepWork, InteractionLocality::NonLocal, enbvClearFNo, step, nrnb, wcycle);
- wallcycle_sub_stop(wcycle, ewcsLAUNCH_GPU_NONBONDED);
- wallcycle_stop(wcycle, ewcLAUNCH_GPU);
+ wallcycle_sub_stop(wcycle, WallCycleSubCounter::LaunchGpuNonBonded);
+ wallcycle_stop(wcycle, WallCycleCounter::LaunchGpu);
}
}
+ // With FEP we set up the reduction over threads for local+non-local simultaneously,
+ // so we need to do that here after the local and non-local pairlist construction.
+ if (stepWork.doNeighborSearch && fr->efep != FreeEnergyPerturbationType::No)
+ {
+ wallcycle_sub_start(wcycle, WallCycleSubCounter::NonbondedFep);
+ nbv->setupFepThreadedForceBuffer(fr->natoms_force_constr);
+ wallcycle_sub_stop(wcycle, WallCycleSubCounter::NonbondedFep);
+ }
+
if (simulationWork.useGpuNonbonded && stepWork.computeNonbondedForces)
{
/* launch D2H copy-back F */
- wallcycle_start_nocount(wcycle, ewcLAUNCH_GPU);
- wallcycle_sub_start_nocount(wcycle, ewcsLAUNCH_GPU_NONBONDED);
+ wallcycle_start_nocount(wcycle, WallCycleCounter::LaunchGpu);
+ wallcycle_sub_start_nocount(wcycle, WallCycleSubCounter::LaunchGpuNonBonded);
- if (havePPDomainDecomposition(cr))
+ if (simulationWork.havePpDomainDecomposition)
{
Nbnxm::gpu_launch_cpyback(nbv->gpu_nbv, nbv->nbat.get(), stepWork, AtomLocality::NonLocal);
}
Nbnxm::gpu_launch_cpyback(nbv->gpu_nbv, nbv->nbat.get(), stepWork, AtomLocality::Local);
- wallcycle_sub_stop(wcycle, ewcsLAUNCH_GPU_NONBONDED);
+ wallcycle_sub_stop(wcycle, WallCycleSubCounter::LaunchGpuNonBonded);
if (domainWork.haveGpuBondedWork && stepWork.computeEnergy)
{
- fr->gpuBonded->launchEnergyTransfer();
+ fr->listedForcesGpu->launchEnergyTransfer();
}
- wallcycle_stop(wcycle, ewcLAUNCH_GPU);
+ wallcycle_stop(wcycle, WallCycleCounter::LaunchGpu);
}
gmx::ArrayRef<const gmx::RVec> xWholeMolecules;
xWholeMolecules = fr->wholeMoleculeTransform->wholeMoleculeCoordinates(x.unpaddedArrayRef(), box);
}
+ // For the rest of the CPU tasks that depend on GPU-update produced coordinates,
+ // this wait ensures that the D2H transfer is complete.
+ if (simulationWork.useGpuUpdate && !stepWork.doNeighborSearch)
+ {
+ const bool needCoordsOnHost = (runScheduleWork->domainWork.haveCpuLocalForceWork
+ || stepWork.computeVirial || simulationWork.computeMuTot);
+ const bool haveAlreadyWaited = simulationWork.useCpuHaloExchange;
+ if (needCoordsOnHost && !haveAlreadyWaited)
+ {
+ GMX_ASSERT(haveCopiedXFromGpu,
+ "a wait should only be triggered if copy has been scheduled");
+ stateGpu->waitCoordinatesReadyOnHost(AtomLocality::Local);
+ }
+ }
+
DipoleData dipoleData;
if (simulationWork.computeMuTot)
calc_mu(start,
mdatoms->homenr,
xRef,
- gmx::arrayRefFromArray(mdatoms->chargeA, mdatoms->nr),
- gmx::arrayRefFromArray(mdatoms->chargeB, mdatoms->nr),
+ mdatoms->chargeA ? gmx::arrayRefFromArray(mdatoms->chargeA, mdatoms->nr)
+ : gmx::ArrayRef<real>{},
+ mdatoms->chargeB ? gmx::arrayRefFromArray(mdatoms->chargeB, mdatoms->nr)
+ : gmx::ArrayRef<real>{},
mdatoms->nChargePerturbed != 0,
dipoleData.muStaging[0],
dipoleData.muStaging[1]);
/* Reset energies */
reset_enerdata(enerd);
- if (DOMAINDECOMP(cr) && !thisRankHasDuty(cr, DUTY_PME))
+ if (haveDDAtomOrdering(*cr) && simulationWork.haveSeparatePmeRank)
{
- wallcycle_start(wcycle, ewcPPDURINGPME);
+ wallcycle_start(wcycle, WallCycleCounter::PpDuringPme);
dd_force_flop_start(cr->dd, nrnb);
}
- // For the rest of the CPU tasks that depend on GPU-update produced coordinates,
- // this wait ensures that the D2H transfer is complete.
- if (simulationWork.useGpuUpdate && !stepWork.doNeighborSearch
- && (runScheduleWork->domainWork.haveCpuLocalForceWork || stepWork.computeVirial))
- {
- GMX_ASSERT(haveCopiedXFromGpu, "a wait should only be triggered if copy has been scheduled");
- stateGpu->waitCoordinatesReadyOnHost(AtomLocality::Local);
- }
-
if (inputrec.bRot)
{
- wallcycle_start(wcycle, ewcROT);
+ wallcycle_start(wcycle, WallCycleCounter::Rot);
do_rotation(cr, enforcedRotation, box, x.unpaddedConstArrayRef(), t, step, stepWork.doNeighborSearch);
- wallcycle_stop(wcycle, ewcROT);
+ wallcycle_stop(wcycle, WallCycleCounter::Rot);
}
/* Start the force cycle counter.
* Note that a different counter is used for dynamic load balancing.
*/
- wallcycle_start(wcycle, ewcFORCE);
+ wallcycle_start(wcycle, WallCycleCounter::Force);
/* Set up and clear force outputs:
* forceOutMtsLevel0: everything except what is in the other two outputs
* With multiple time-stepping the use is different for MTS fast (level0 only) and slow steps.
*/
ForceOutputs forceOutMtsLevel0 = setupForceOutputs(
- &fr->forceHelperBuffers[0], force, domainWork, stepWork, havePPDomainDecomposition(cr), wcycle);
+ &fr->forceHelperBuffers[0], force, domainWork, stepWork, simulationWork.havePpDomainDecomposition, wcycle);
// Force output for MTS combined forces, only set at level1 MTS steps
std::optional<ForceOutputs> forceOutMts =
- (fr->useMts && stepWork.computeSlowForces)
+ (simulationWork.useMts && stepWork.computeSlowForces)
? std::optional(setupForceOutputs(&fr->forceHelperBuffers[1],
forceView->forceMtsCombinedWithPadding(),
domainWork,
stepWork,
- havePPDomainDecomposition(cr),
+ simulationWork.havePpDomainDecomposition,
wcycle))
: std::nullopt;
ForceOutputs* forceOutMtsLevel1 =
- fr->useMts ? (stepWork.computeSlowForces ? &forceOutMts.value() : nullptr) : &forceOutMtsLevel0;
+ simulationWork.useMts ? (stepWork.computeSlowForces ? &forceOutMts.value() : nullptr)
+ : &forceOutMtsLevel0;
const bool nonbondedAtMtsLevel1 = runScheduleWork->simulationWork.computeNonbondedAtMtsLevel1;
/* Calculate the local and non-local free energy interactions here.
* Happens here on the CPU both with and without GPU.
*/
- nbv->dispatchFreeEnergyKernel(InteractionLocality::Local,
- *fr,
- x.unpaddedArrayRef(),
- &forceOutNonbonded->forceWithShiftForces(),
- gmx::arrayRefFromArray(mdatoms->chargeA, mdatoms->nr),
- gmx::arrayRefFromArray(mdatoms->chargeB, mdatoms->nr),
- gmx::arrayRefFromArray(mdatoms->typeA, mdatoms->nr),
- gmx::arrayRefFromArray(mdatoms->typeB, mdatoms->nr),
- inputrec.fepvals.get(),
- lambda,
- enerd,
- stepWork,
- nrnb);
-
- if (havePPDomainDecomposition(cr))
- {
- nbv->dispatchFreeEnergyKernel(InteractionLocality::NonLocal,
- *fr,
- x.unpaddedArrayRef(),
- &forceOutNonbonded->forceWithShiftForces(),
- gmx::arrayRefFromArray(mdatoms->chargeA, mdatoms->nr),
- gmx::arrayRefFromArray(mdatoms->chargeB, mdatoms->nr),
- gmx::arrayRefFromArray(mdatoms->typeA, mdatoms->nr),
- gmx::arrayRefFromArray(mdatoms->typeB, mdatoms->nr),
- inputrec.fepvals.get(),
- lambda,
- enerd,
- stepWork,
- nrnb);
- }
+ nbv->dispatchFreeEnergyKernels(
+ x,
+ &forceOutNonbonded->forceWithShiftForces(),
+ fr->use_simd_kernels,
+ fr->ntype,
+ fr->rlist,
+ *fr->ic,
+ fr->shift_vec,
+ fr->nbfp,
+ fr->ljpme_c6grid,
+ mdatoms->chargeA ? gmx::arrayRefFromArray(mdatoms->chargeA, mdatoms->nr)
+ : gmx::ArrayRef<real>{},
+ mdatoms->chargeB ? gmx::arrayRefFromArray(mdatoms->chargeB, mdatoms->nr)
+ : gmx::ArrayRef<real>{},
+ mdatoms->typeA ? gmx::arrayRefFromArray(mdatoms->typeA, mdatoms->nr)
+ : gmx::ArrayRef<int>{},
+ mdatoms->typeB ? gmx::arrayRefFromArray(mdatoms->typeB, mdatoms->nr)
+ : gmx::ArrayRef<int>{},
+ inputrec.fepvals.get(),
+ lambda,
+ enerd,
+ stepWork,
+ nrnb);
}
if (stepWork.computeNonbondedForces && !useOrEmulateGpuNb)
{
- if (havePPDomainDecomposition(cr))
+ if (simulationWork.havePpDomainDecomposition)
{
do_nb_verlet(fr, ic, enerd, stepWork, InteractionLocality::NonLocal, enbvClearFNo, step, nrnb, wcycle);
}
* This can be split into a local and a non-local part when overlapping
* communication with calculation with domain decomposition.
*/
- wallcycle_stop(wcycle, ewcFORCE);
+ wallcycle_stop(wcycle, WallCycleCounter::Force);
nbv->atomdata_add_nbat_f_to_f(AtomLocality::All,
forceOutNonbonded->forceWithShiftForces().force());
- wallcycle_start_nocount(wcycle, ewcFORCE);
+ wallcycle_start_nocount(wcycle, WallCycleCounter::Force);
}
/* If there are multiple fshift output buffers we need to reduce them */
// TODO Force flags should include haveFreeEnergyWork for this domain
if (stepWork.useGpuXHalo && (domainWork.haveCpuBondedWork || domainWork.haveFreeEnergyWork))
{
- wallcycle_stop(wcycle, ewcFORCE);
+ wallcycle_stop(wcycle, WallCycleCounter::Force);
/* Wait for non-local coordinate data to be copied from device */
stateGpu->waitCoordinatesReadyOnHost(AtomLocality::NonLocal);
- wallcycle_start_nocount(wcycle, ewcFORCE);
+ wallcycle_start_nocount(wcycle, WallCycleCounter::Force);
}
// Compute wall interactions, when present.
real dvdl_walls = do_walls(inputrec,
*fr,
box,
- *mdatoms,
+ mdatoms->typeA ? gmx::arrayRefFromArray(mdatoms->typeA, mdatoms->nr)
+ : gmx::ArrayRef<int>{},
+ mdatoms->typeB ? gmx::arrayRefFromArray(mdatoms->typeB, mdatoms->nr)
+ : gmx::ArrayRef<int>{},
+ mdatoms->cENER ? gmx::arrayRefFromArray(mdatoms->cENER, mdatoms->nr)
+ : gmx::ArrayRef<unsigned short>{},
+ mdatoms->homenr,
+ mdatoms->nPerturbed,
x.unpaddedConstArrayRef(),
&forceOutMtsLevel0.forceWithVirial(),
lambda[static_cast<int>(FreeEnergyPerturbationCouplingType::Vdw)],
- enerd->grpp.energyGroupPairTerms[NonBondedEnergyTerms::LJSR].data(),
+ enerd->grpp.energyGroupPairTerms[NonBondedEnergyTerms::LJSR],
nrnb);
enerd->dvdl_lin[FreeEnergyPerturbationCouplingType::Vdw] += dvdl_walls;
}
/* Since all atoms are in the rectangular or triclinic unit-cell,
* only single box vector shifts (2 in x) are required.
*/
- set_pbc_dd(&pbc, fr->pbcType, DOMAINDECOMP(cr) ? cr->dd->numCells : nullptr, TRUE, box);
+ set_pbc_dd(&pbc, fr->pbcType, haveDDAtomOrdering(*cr) ? cr->dd->numCells : nullptr, TRUE, box);
}
- for (int mtsIndex = 0; mtsIndex < (fr->useMts && stepWork.computeSlowForces ? 2 : 1); mtsIndex++)
+ for (int mtsIndex = 0; mtsIndex < (simulationWork.useMts && stepWork.computeSlowForces ? 2 : 1);
+ mtsIndex++)
{
ListedForces& listedForces = fr->listedForces[mtsIndex];
ForceOutputs& forceOut = (mtsIndex == 0 ? forceOutMtsLevel0 : *forceOutMtsLevel1);
nrnb,
lambda,
mdatoms,
- DOMAINDECOMP(cr) ? cr->dd->globalAtomIndices.data() : nullptr,
+ haveDDAtomOrdering(*cr) ? cr->dd->globalAtomIndices.data() : nullptr,
stepWork);
}
}
if (stepWork.computeSlowForces)
{
- calculateLongRangeNonbondeds(fr,
- inputrec,
- cr,
- nrnb,
- wcycle,
- mdatoms,
- x.unpaddedConstArrayRef(),
- &forceOutMtsLevel1->forceWithVirial(),
- enerd,
- box,
- lambda,
- dipoleData.muStateAB,
- stepWork,
- ddBalanceRegionHandler);
+ longRangeNonbondeds->calculate(fr->pmedata,
+ cr,
+ x.unpaddedConstArrayRef(),
+ &forceOutMtsLevel1->forceWithVirial(),
+ enerd,
+ box,
+ lambda,
+ dipoleData.muStateAB,
+ stepWork,
+ ddBalanceRegionHandler);
}
- wallcycle_stop(wcycle, ewcFORCE);
+ wallcycle_stop(wcycle, WallCycleCounter::Force);
// VdW dispersion correction, only computed on master rank to avoid double counting
if ((stepWork.computeEnergy || stepWork.computeVirial) && fr->dispersionCorrection && MASTER(cr))
ed,
stepWork.doNeighborSearch);
- if (havePPDomainDecomposition(cr) && stepWork.computeForces && stepWork.useGpuFHalo
+ if (simulationWork.havePpDomainDecomposition && stepWork.computeForces && stepWork.useGpuFHalo
&& domainWork.haveCpuLocalForceWork)
{
stateGpu->copyForcesToGpu(forceOutMtsLevel0.forceWithShiftForces().force(), AtomLocality::Local);
auto& forceWithShiftForces = forceOutNonbonded->forceWithShiftForces();
/* wait for non-local forces (or calculate in emulation mode) */
- if (havePPDomainDecomposition(cr))
+ if (simulationWork.havePpDomainDecomposition)
{
if (simulationWork.useGpuNonbonded)
{
}
else
{
- wallcycle_start_nocount(wcycle, ewcFORCE);
+ wallcycle_start_nocount(wcycle, WallCycleCounter::Force);
do_nb_verlet(
fr, ic, enerd, stepWork, InteractionLocality::NonLocal, enbvClearFYes, step, nrnb, wcycle);
- wallcycle_stop(wcycle, ewcFORCE);
+ wallcycle_stop(wcycle, WallCycleCounter::Force);
}
if (stepWork.useGpuFBufferOps)
{
- // TODO: move this into DomainLifetimeWorkload, including the second part of the
- // condition The bonded and free energy CPU tasks can have non-local force
- // contributions which are a dependency for the GPU force reduction.
- bool haveNonLocalForceContribInCpuBuffer =
- domainWork.haveCpuBondedWork || domainWork.haveFreeEnergyWork;
-
- if (haveNonLocalForceContribInCpuBuffer)
+ if (domainWork.haveNonLocalForceContribInCpuBuffer)
{
stateGpu->copyForcesToGpu(forceOutMtsLevel0.forceWithShiftForces().force(),
AtomLocality::NonLocal);
if (!stepWork.useGpuFHalo)
{
+ /* We don't explicitly wait for the forces to be reduced on device,
+ * but wait for them to finish copying to CPU instead.
+ * So, we manually consume the event, see Issue #3988. */
+ stateGpu->consumeForcesReducedOnDeviceEvent(AtomLocality::NonLocal);
// copy from GPU input for dd_move_f()
stateGpu->copyForcesFromGpu(forceOutMtsLevel0.forceWithShiftForces().force(),
AtomLocality::NonLocal);
/* Combining the forces for multiple time stepping before the halo exchange, when possible,
* avoids an extra halo exchange (when DD is used) and post-processing step.
*/
- const bool combineMtsForcesBeforeHaloExchange =
- (stepWork.computeForces && fr->useMts && stepWork.computeSlowForces
- && (legacyFlags & GMX_FORCE_DO_NOT_NEED_NORMAL_FORCE) != 0
- && !(stepWork.computeVirial || simulationWork.useGpuNonbonded || useGpuPmeOnThisRank));
- if (combineMtsForcesBeforeHaloExchange)
- {
- const int numAtoms = havePPDomainDecomposition(cr) ? dd_numAtomsZones(*cr->dd) : mdatoms->homenr;
- combineMtsForces(numAtoms,
+ if (stepWork.combineMtsForcesBeforeHaloExchange)
+ {
+ combineMtsForces(getLocalAtomCount(cr->dd, *mdatoms, simulationWork.havePpDomainDecomposition),
force.unpaddedArrayRef(),
forceView->forceMtsCombined(),
inputrec.mtsLevels[1].stepFactor);
}
- if (havePPDomainDecomposition(cr))
+ if (simulationWork.havePpDomainDecomposition)
{
/* We are done with the CPU compute.
* We will now communicate the non-local forces.
{
// If there exist CPU forces, data from halo exchange should accumulate into these
bool accumulateForces = domainWork.haveCpuLocalForceWork;
- if (!accumulateForces)
- {
- // Force halo exchange will set a subset of local atoms with remote non-local data
- // First clear local portion of force array, so that untouched atoms are zero
- stateGpu->clearForcesOnGpu(AtomLocality::Local);
- }
- communicateGpuHaloForces(*cr, accumulateForces);
+ gmx::FixedCapacityVector<GpuEventSynchronizer*, 2> gpuForceHaloDependencies;
+ gpuForceHaloDependencies.push_back(stateGpu->fReadyOnDevice(AtomLocality::Local));
+ gpuForceHaloDependencies.push_back(stateGpu->fReducedOnDevice(AtomLocality::NonLocal));
+
+ communicateGpuHaloForces(*cr, accumulateForces, &gpuForceHaloDependencies);
}
else
{
// Without MTS or with MTS at slow steps with uncombined forces we need to
// communicate the fast forces
- if (!fr->useMts || !combineMtsForcesBeforeHaloExchange)
+ if (!simulationWork.useMts || !stepWork.combineMtsForcesBeforeHaloExchange)
{
dd_move_f(cr->dd, &forceOutMtsLevel0.forceWithShiftForces(), wcycle);
}
// With MTS we need to communicate the slow or combined (in forceOutMtsLevel1) forces
- if (fr->useMts && stepWork.computeSlowForces)
+ if (simulationWork.useMts && stepWork.computeSlowForces)
{
dd_move_f(cr->dd, &forceOutMtsLevel1->forceWithShiftForces(), wcycle);
}
// With both nonbonded and PME offloaded a GPU on the same rank, we use
// an alternating wait/reduction scheme.
- bool alternateGpuWait = (!c_disableAlternatingWait && useGpuPmeOnThisRank && simulationWork.useGpuNonbonded
- && !DOMAINDECOMP(cr) && !stepWork.useGpuFBufferOps);
+ bool alternateGpuWait =
+ (!c_disableAlternatingWait && stepWork.haveGpuPmeOnThisRank && simulationWork.useGpuNonbonded
+ && !simulationWork.havePpDomainDecomposition && !stepWork.useGpuFBufferOps);
+
if (alternateGpuWait)
{
alternatePmeNbGpuWaitReduce(fr->nbv.get(),
wcycle);
}
- if (!alternateGpuWait && useGpuPmeOnThisRank)
+ if (!alternateGpuWait && stepWork.haveGpuPmeOnThisRank)
{
pme_gpu_wait_and_reduce(fr->pmedata,
stepWork,
{
// NOTE: emulation kernel is not included in the balancing region,
// but emulation mode does not target performance anyway
- wallcycle_start_nocount(wcycle, ewcFORCE);
+ wallcycle_start_nocount(wcycle, WallCycleCounter::Force);
do_nb_verlet(fr,
ic,
enerd,
stepWork,
InteractionLocality::Local,
- DOMAINDECOMP(cr) ? enbvClearFNo : enbvClearFYes,
+ haveDDAtomOrdering(*cr) ? enbvClearFNo : enbvClearFYes,
step,
nrnb,
wcycle);
- wallcycle_stop(wcycle, ewcFORCE);
+ wallcycle_stop(wcycle, WallCycleCounter::Force);
}
// If on GPU PME-PP comms path, receive forces from PME before GPU buffer ops
// TODO refactor this and unify with below default-path call to the same function
- if (PAR(cr) && !thisRankHasDuty(cr, DUTY_PME) && stepWork.computeSlowForces
- && simulationWork.useGpuPmePpCommunication)
+ if (PAR(cr) && simulationWork.haveSeparatePmeRank && simulationWork.useGpuPmePpCommunication
+ && stepWork.computeSlowForces)
{
/* In case of node-splitting, the PP nodes receive the long-range
* forces, virial and energy from the PME nodes here.
{
ArrayRef<gmx::RVec> forceWithShift = forceOutNonbonded->forceWithShiftForces().force();
- // Flag to specify whether the CPU force buffer has contributions to
- // local atoms. This depends on whether there are CPU-based force tasks
- // or when DD is active the halo exchange has resulted in contributions
- // from the non-local part.
- const bool haveLocalForceContribInCpuBuffer =
- (domainWork.haveCpuLocalForceWork || havePPDomainDecomposition(cr));
-
// TODO: move these steps as early as possible:
// - CPU f H2D should be as soon as all CPU-side forces are done
// - wait for force reduction does not need to block host (at least not here, it's sufficient to wait
// - copy is not perfomed if GPU force halo exchange is active, because it would overwrite the result
// of the halo exchange. In that case the copy is instead performed above, before the exchange.
// These should be unified.
- if (haveLocalForceContribInCpuBuffer && !stepWork.useGpuFHalo)
+ if (domainWork.haveLocalForceContribInCpuBuffer && !stepWork.useGpuFHalo)
{
- // Note: AtomLocality::All is used for the non-DD case because, as in this
- // case copyForcesToGpu() uses a separate stream, it allows overlap of
- // CPU force H2D with GPU force tasks on all streams including those in the
- // local stream which would otherwise be implicit dependencies for the
- // transfer and would not overlap.
- auto locality = havePPDomainDecomposition(cr) ? AtomLocality::Local : AtomLocality::All;
-
- stateGpu->copyForcesToGpu(forceWithShift, locality);
+ stateGpu->copyForcesToGpu(forceWithShift, AtomLocality::Local);
}
if (stepWork.computeNonbondedForces)
// NOTE: If there are virtual sites, the forces are modified on host after this D2H copy. Hence,
// they should not be copied in do_md(...) for the output.
if (!simulationWork.useGpuUpdate
- || (simulationWork.useGpuUpdate && DOMAINDECOMP(cr) && haveHostPmePpComms) || vsite)
+ || (simulationWork.useGpuUpdate && haveDDAtomOrdering(*cr) && simulationWork.useCpuPmePpCommunication)
+ || vsite)
{
+ if (stepWork.computeNonbondedForces)
+ {
+ /* We have previously issued force reduction on the GPU, but we will
+ * not use this event, instead relying on the stream being in-order.
+ * Issue #3988. */
+ stateGpu->consumeForcesReducedOnDeviceEvent(AtomLocality::Local);
+ }
stateGpu->copyForcesFromGpu(forceWithShift, AtomLocality::Local);
stateGpu->waitForcesReadyOnHost(AtomLocality::Local);
}
}
launchGpuEndOfStepTasks(
- nbv, fr->gpuBonded, fr->pmedata, enerd, *runScheduleWork, useGpuPmeOnThisRank, step, wcycle);
+ nbv, fr->listedForcesGpu.get(), fr->pmedata, enerd, *runScheduleWork, step, wcycle);
- if (DOMAINDECOMP(cr))
+ if (haveDDAtomOrdering(*cr))
{
dd_force_flop_stop(cr->dd, nrnb);
}
- const bool haveCombinedMtsForces = (stepWork.computeForces && fr->useMts && stepWork.computeSlowForces
- && combineMtsForcesBeforeHaloExchange);
+ const bool haveCombinedMtsForces = (stepWork.computeForces && simulationWork.useMts && stepWork.computeSlowForces
+ && stepWork.combineMtsForcesBeforeHaloExchange);
if (stepWork.computeForces)
{
postProcessForceWithShiftForces(
nrnb, wcycle, box, x.unpaddedArrayRef(), &forceOutMtsLevel0, vir_force, *mdatoms, *fr, vsite, stepWork);
- if (fr->useMts && stepWork.computeSlowForces && !haveCombinedMtsForces)
+ if (simulationWork.useMts && stepWork.computeSlowForces && !haveCombinedMtsForces)
{
postProcessForceWithShiftForces(
nrnb, wcycle, box, x.unpaddedArrayRef(), forceOutMtsLevel1, vir_force, *mdatoms, *fr, vsite, stepWork);
}
// TODO refactor this and unify with above GPU PME-PP / GPU update path call to the same function
- if (PAR(cr) && !thisRankHasDuty(cr, DUTY_PME) && !simulationWork.useGpuPmePpCommunication
+ if (PAR(cr) && simulationWork.haveSeparatePmeRank && simulationWork.useCpuPmePpCommunication
&& stepWork.computeSlowForces)
{
/* In case of node-splitting, the PP nodes receive the long-range
postProcessForces(
cr, step, nrnb, wcycle, box, x.unpaddedArrayRef(), &forceOutCombined, vir_force, mdatoms, fr, vsite, stepWork);
- if (fr->useMts && stepWork.computeSlowForces && !haveCombinedMtsForces)
+ if (simulationWork.useMts && stepWork.computeSlowForces && !haveCombinedMtsForces)
{
postProcessForces(
cr, step, nrnb, wcycle, box, x.unpaddedArrayRef(), forceOutMtsLevel1, vir_force, mdatoms, fr, vsite, stepWork);
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff