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 7dd6ae9b3008fd451dae97f4615f9e33085cb6d7..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,
@@ -247,9 +251,8 @@ PmeRunMode determinePmeRunMode(bool useGpuForPme, const TaskTarget& pmeFftTarget
  * \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.
  *
@@ -257,14 +260,13 @@ PmeRunMode determinePmeRunMode(bool useGpuForPme, const TaskTarget& pmeFftTarget
  *
  * \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.
  *
@@ -280,6 +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.
@@ -300,6 +303,7 @@ bool decideWhetherToUseGpuForUpdate(bool                           isDomainDecom
                                     bool                           useEssentialDynamics,
                                     bool                           doOrientationRestraints,
                                     bool                           useReplicaExchange,
+                                    bool                           haveFrozenAtoms,
                                     bool                           doRerun,
                                     const DevelopmentFeatureFlags& devFlags,
                                     const gmx::MDLogger&           mdlog);