Disable PME Mixed mode with FEP

[alexxy/gromacs.git] / src / gromacs / taskassignment / decidegpuusage.h

diff --git a/src/gromacs/taskassignment/decidegpuusage.h b/src/gromacs/taskassignment/decidegpuusage.h
index b5fd83907fae8e834cfb18bd137a20ef8ea5b210..8f16f25ae80b198aabf6cb2116ff741bc976ca32 100644 (file)
--- a/src/gromacs/taskassignment/decidegpuusage.h
+++ b/src/gromacs/taskassignment/decidegpuusage.h
@@ -1,7 +1,7 @@
 /*
  * 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.
@@ -136,6 +136,7 @@ bool decideWhetherToUseGpusForNonbondedWithThreadMpi(TaskTarget              non
  * \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
@@ -149,6 +150,7 @@ bool decideWhetherToUseGpusForNonbondedWithThreadMpi(TaskTarget              non
  *             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,
@@ -208,6 +210,7 @@ bool decideWhetherToUseGpusForNonbonded(TaskTarget              nonbondedTarget,
  *
  * \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
@@ -221,6 +224,7 @@ bool decideWhetherToUseGpusForNonbonded(TaskTarget              nonbondedTarget,
  *             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,
@@ -278,6 +282,7 @@ bool decideWhetherToUseGpusForBonded(bool              useGpuForNonbonded,
  * \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.
@@ -298,6 +303,7 @@ bool decideWhetherToUseGpuForUpdate(bool                           isDomainDecom
                                     bool                           useEssentialDynamics,
                                     bool                           doOrientationRestraints,
                                     bool                           useReplicaExchange,
+                                    bool                           haveFrozenAtoms,
                                     bool                           doRerun,
                                     const DevelopmentFeatureFlags& devFlags,
                                     const gmx::MDLogger&           mdlog);