* \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] 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.
const gmx_mtop_t& mtop,
bool useEssentialDynamics,
bool doOrientationRestraints,
- bool useReplicaExchange,
bool haveFrozenAtoms,
bool doRerun,
const DevelopmentFeatureFlags& devFlags,