/*
* 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.
bool enableGpuHaloExchange = false;
//! True if the PME PP direct communication GPU development feature is enabled
bool enableGpuPmePPComm = false;
+ //! True if the CUDA-aware MPI is being used for GPU direct communication feature
+ bool usingCudaAwareMpi = false;
};
*
* \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] haveAvailableDevices Whether there are available devices.
* \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.
* \throws std::bad_alloc If out of memory
* InconsistentInputError If the user requirements are inconsistent. */
bool decideWhetherToUseGpusForNonbondedWithThreadMpi(TaskTarget nonbondedTarget,
- int numDevicesToUse,
+ bool haveAvailableDevices,
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] 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
* InconsistentInputError If the user requirements are inconsistent. */
bool decideWhetherToUseGpusForPmeWithThreadMpi(bool useGpuForNonbonded,
TaskTarget pmeTarget,
+ TaskTarget pmeFftTarget,
int numDevicesToUse,
const std::vector<int>& userGpuTaskAssignment,
const gmx_hw_info_t& hardwareInfo,
*
* \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
* 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,
*
* \param[in] useGpuForPme PME task assignment, true if PME task is mapped to the GPU.
* \param[in] pmeFftTarget The user's choice for -pmefft for where to assign the FFT
- * work of the PME task. \param[in] inputrec The user input record
+ * work of the PME task.
+ * \param[in] inputrec The user input record
* */
PmeRunMode determinePmeRunMode(bool useGpuForPme, const TaskTarget& pmeFftTarget, const t_inputrec& inputrec);
* \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] mtop The global topology.
* \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.
const gmx_mtop_t& mtop,
bool useEssentialDynamics,
bool doOrientationRestraints,
- bool useReplicaExchange,
+ bool haveFrozenAtoms,
bool doRerun,
const DevelopmentFeatureFlags& devFlags,
const gmx::MDLogger& mdlog);
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff