/*
* This file is part of the GROMACS molecular simulation package.
*
- * Copyright (c) 2017,2018,2019,2020, by the GROMACS development team, led by
+ * Copyright (c) 2017,2018,2019,2020,2021, 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.
* user. So we need to consider this before any automated choice of
* the number of thread-MPI ranks.
*
- * \param[in] nonbondedTarget The user's choice for mdrun -nb for where to assign short-ranged nonbonded interaction tasks.
- * \param[in] gpuIdsToUse The compatible GPUs that the user permitted us to use.
- * \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] nonbondedOnGpuIsUseful Whether computing nonbonded interactions on a GPU is useful for this calculation.
- * \param[in] numRanksPerSimulation The number of ranks in each simulation.
+ * \param[in] nonbondedTarget The user's choice for mdrun -nb for where to assign
+ * short-ranged nonbonded interaction tasks.
+ * \param[in] numDevicesToUse Number of compatible GPUs that the user permitted
+ * us to use.
+ * \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] nonbondedOnGpuIsUseful Whether computing nonbonded interactions on a GPU is
+ * useful for this calculation.
+ * \param[in] numRanksPerSimulation The number of ranks in each simulation.
*
* \returns Whether the simulation will run nonbonded tasks on GPUs.
*
* \throws std::bad_alloc If out of memory
* InconsistentInputError If the user requirements are inconsistent. */
bool decideWhetherToUseGpusForNonbondedWithThreadMpi(TaskTarget nonbondedTarget,
- const std::vector<int>& gpuIdsToUse,
+ int numDevicesToUse,
const std::vector<int>& userGpuTaskAssignment,
EmulateGpuNonbonded emulateGpuNonbonded,
bool buildSupportsNonbondedOnGpu,
* \param[in] useGpuForNonbonded Whether GPUs will be used for nonbonded interactions.
* \param[in] pmeTarget The user's choice for mdrun -pme for where to assign
* long-ranged PME nonbonded interaction tasks.
- * \param[in] gpuIdsToUse The compatible GPUs that the user permitted us to use.
+ * \param[in] pmeFftTarget The user's choice for mdrun -pmefft for where to run FFT.
+ * \param[in] numDevicesToUse The number of compatible GPUs that the user permitted us to use.
* \param[in] userGpuTaskAssignment The user-specified assignment of GPU tasks to device IDs.
* \param[in] hardwareInfo Hardware information
* \param[in] inputrec The user input
- * \param[in] mtop Global system topology
* \param[in] numRanksPerSimulation The number of ranks in each simulation.
* \param[in] numPmeRanksPerSimulation The number of PME ranks in each simulation.
*
* InconsistentInputError If the user requirements are inconsistent. */
bool decideWhetherToUseGpusForPmeWithThreadMpi(bool useGpuForNonbonded,
TaskTarget pmeTarget,
- const std::vector<int>& gpuIdsToUse,
+ TaskTarget pmeFftTarget,
+ int numDevicesToUse,
const std::vector<int>& userGpuTaskAssignment,
const gmx_hw_info_t& hardwareInfo,
const t_inputrec& inputrec,
- const gmx_mtop_t& mtop,
int numRanksPerSimulation,
int numPmeRanksPerSimulation);
*
* \param[in] useGpuForNonbonded Whether GPUs will be used for nonbonded interactions.
* \param[in] pmeTarget The user's choice for mdrun -pme for where to assign long-ranged PME nonbonded interaction tasks.
+ * \param[in] pmeFftTarget The user's choice for mdrun -pmefft for where to do FFT for PME.
* \param[in] userGpuTaskAssignment The user-specified assignment of GPU tasks to device IDs.
* \param[in] hardwareInfo Hardware information
* \param[in] inputrec The user input
- * \param[in] mtop Global system topology
* \param[in] numRanksPerSimulation The number of ranks in each simulation.
* \param[in] numPmeRanksPerSimulation The number of PME ranks in each simulation.
* \param[in] gpusWereDetected Whether compatible GPUs were detected on any node.
* InconsistentInputError If the user requirements are inconsistent. */
bool decideWhetherToUseGpusForPme(bool useGpuForNonbonded,
TaskTarget pmeTarget,
+ TaskTarget pmeFftTarget,
const std::vector<int>& userGpuTaskAssignment,
const gmx_hw_info_t& hardwareInfo,
const t_inputrec& inputrec,
- const gmx_mtop_t& mtop,
int numRanksPerSimulation,
int numPmeRanksPerSimulation,
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] 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.
- * \param[in] usingElecPmeOrEwald Whether a PME or Ewald type method is used for electrostatics.
+ * \param[in] inputrec The user input.
+ * \param[in] mtop The global topology.
* \param[in] numPmeRanksPerSimulation The number of PME ranks in each simulation, can be -1 for auto.
* \param[in] gpusWereDetected Whether compatible GPUs were detected on any node.
*
*
* \throws std::bad_alloc If out of memory
* InconsistentInputError If the user requirements are inconsistent. */
-bool decideWhetherToUseGpusForBonded(bool useGpuForNonbonded,
- bool useGpuForPme,
- TaskTarget bondedTarget,
- bool canUseGpuForBonded,
- bool usingLJPme,
- bool usingElecPmeOrEwald,
- int numPmeRanksPerSimulation,
- bool gpusWereDetected);
+bool decideWhetherToUseGpusForBonded(bool useGpuForNonbonded,
+ bool useGpuForPme,
+ TaskTarget bondedTarget,
+ const t_inputrec& inputrec,
+ const gmx_mtop_t& mtop,
+ int numPmeRanksPerSimulation,
+ bool gpusWereDetected);
/*! \brief Decide whether to use GPU for update.
*
* \param[in] useEssentialDynamics If essential dynamics is active.
* \param[in] doOrientationRestraints If orientation restraints are enabled.
* \param[in] useReplicaExchange If this is a REMD simulation.
+ * \param[in] haveFrozenAtoms If this simulation has frozen atoms (see Issue #3920).
* \param[in] doRerun It this is a rerun.
* \param[in] devFlags GPU development / experimental feature flags.
* \param[in] mdlog MD logger.
bool useEssentialDynamics,
bool doOrientationRestraints,
bool useReplicaExchange,
+ bool haveFrozenAtoms,
bool doRerun,
const DevelopmentFeatureFlags& devFlags,
const gmx::MDLogger& mdlog);
+/*! \brief Decide whether to use GPU for halo exchange.
+ *
+ * \param[in] devFlags GPU development / experimental feature flags.
+ * \param[in] havePPDomainDecomposition Whether PP domain decomposition is in use.
+ * \param[in] useGpuForNonbonded Whether GPUs will be used for nonbonded interactions.
+ * \param[in] useModularSimulator Whether modularsimulator is in use.
+ * \param[in] doRerun Whether this is a rerun.
+ * \param[in] haveEnergyMinimization Whether energy minimization is in use.
+ *
+ * \returns Whether halo exchange can be run on GPU.
+ */
+bool decideWhetherToUseGpuForHalo(const DevelopmentFeatureFlags& devFlags,
+ bool havePPDomainDecomposition,
+ bool useGpuForNonbonded,
+ bool useModularSimulator,
+ bool doRerun,
+ bool haveEnergyMinimization);
+
} // namespace gmx
#endif
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff