hillclimber 0.1.5a8__cp314-cp314-macosx_15_0_x86_64.whl

plumed/_lib/lib/plumed/patches/gromacs-2024.3.diff/src/gromacs/taskassignment/include/gromacs/taskassignment/decidegpuusage.h

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+/*
+ * This file is part of the GROMACS molecular simulation package.
+ *
+ * Copyright 2017- The GROMACS Authors
+ * and the project initiators Erik Lindahl, Berk Hess and David van der Spoel.
+ * Consult the AUTHORS/COPYING files and https://www.gromacs.org for details.
+ *
+ * GROMACS is free software; you can redistribute it and/or
+ * modify it under the terms of the GNU Lesser General Public License
+ * as published by the Free Software Foundation; either version 2.1
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+ * Lesser General Public License for more details.
+ *
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+ * License along with GROMACS; if not, see
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+ * Inc., 51 Franklin Street, Fifth Floor, Boston, MA  02110-1301  USA.
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+ * To help us fund GROMACS development, we humbly ask that you cite
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+ */
+/*! \libinternal \file
+ * \brief Declares functionality for deciding whether tasks will run on GPUs.
+ *
+ * \author Mark Abraham <mark.j.abraham@gmail.com>
+ * \ingroup module_taskassignment
+ * \inlibraryapi
+ */
+
+#ifndef GMX_TASKASSIGNMENT_DECIDEGPUUSAGE_H
+#define GMX_TASKASSIGNMENT_DECIDEGPUUSAGE_H
+
+#include <vector>
+
+struct gmx_hw_info_t;
+struct gmx_mtop_t;
+struct t_inputrec;
+enum class PmeRunMode;
+
+namespace gmx
+{
+
+class MDLogger;
+
+//! Record where a compute task is targetted.
+enum class TaskTarget : int
+{
+    Auto,
+    Cpu,
+    Gpu
+};
+
+//! Help pass GPU-emulation parameters with type safety.
+enum class EmulateGpuNonbonded : bool
+{
+    //! Do not emulate GPUs.
+    No,
+    //! Do emulate GPUs.
+    Yes
+};
+
+/*! \libinternal
+ *  \brief Structure that holds boolean flags corresponding to the development
+ *        features present enabled through environment variables.
+ *
+ */
+struct DevelopmentFeatureFlags
+{
+    //! True if the Buffer ops development feature is enabled
+    // TODO: when the trigger of the buffer ops offload is fully automated this should go away
+    bool enableGpuBufferOps = false;
+    //! True if the GPU-aware MPI can be used for GPU direct communication feature
+    bool canUseGpuAwareMpi = false;
+    //! True if GPU PME-decomposition is enabled
+    bool enableGpuPmeDecomposition = false;
+    //! True if CUDA Graphs are enabled
+    bool enableCudaGraphs = false;
+    //! True if NVSHMEM can be used for GPU communication
+    bool enableNvshmem = false;
+};
+
+
+class MDAtoms;
+
+/*! \brief Decide whether this thread-MPI simulation will run
+ * nonbonded tasks on GPUs.
+ *
+ * The number of GPU tasks and devices influences both the choice of
+ * the number of ranks, and checks upon any such choice made by the
+ * 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] 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.
+ * \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] binaryReproducibilityRequested  Whether binary reprocibility was requested
+ * \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,
+                                                     bool                    haveAvailableDevices,
+                                                     const std::vector<int>& userGpuTaskAssignment,
+                                                     EmulateGpuNonbonded     emulateGpuNonbonded,
+                                                     bool buildSupportsNonbondedOnGpu,
+                                                     bool nonbondedOnGpuIsUseful,
+                                                     bool binaryReproducibilityRequested,
+                                                     int  numRanksPerSimulation);
+
+/*! \brief Decide whether this thread-MPI simulation will run
+ * PME tasks on GPUs.
+ *
+ * The number of GPU tasks and devices influences both the choice of
+ * the number of ranks, and checks upon any such choice made by the
+ * user. So we need to consider this before any automated choice of
+ * the number of thread-MPI ranks.
+ *
+ * \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]  inputrec                  The user input
+ * \param[in]  numRanksPerSimulation     The number of ranks in each simulation.
+ * \param[in]  numPmeRanksPerSimulation  The number of PME ranks in each simulation.
+ *
+ * \returns    Whether the simulation will run PME tasks on GPUs.
+ *
+ * \throws     std::bad_alloc          If out of memory
+ *             InconsistentInputError  If the user requirements are inconsistent. */
+bool decideWhetherToUseGpusForPmeWithThreadMpi(bool                    useGpuForNonbonded,
+                                               TaskTarget              pmeTarget,
+                                               TaskTarget              pmeFftTarget,
+                                               int                     numDevicesToUse,
+                                               const std::vector<int>& userGpuTaskAssignment,
+                                               const t_inputrec&       inputrec,
+                                               int                     numRanksPerSimulation,
+                                               int                     numPmeRanksPerSimulation);
+
+/*! \brief Decide whether the simulation will try to run nonbonded
+ * tasks on GPUs.
+ *
+ * The final decision cannot be made until after the duty of the rank
+ * is known. But we need to know if nonbonded will run on GPUs for
+ * setting up DD (particularly rlist) and determining duty. If the
+ * user requires GPUs for the tasks of that duty, then it will be an
+ * error when none are found.
+ *
+ * With thread-MPI, calls have been made to
+ * decideWhetherToUseGpusForNonbondedWithThreadMpi() and
+ * decideWhetherToUseGpusForPmeWithThreadMpi() to help determine
+ * the number of ranks and run some checks, but the final
+ * decision is made in this routine, along with many more
+ * consistency checks.
+ *
+ * \param[in]  nonbondedTarget             The user's choice for mdrun -nb for where to assign short-ranged nonbonded interaction tasks.
+ * \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 build with GPU support.
+ * \param[in]  nonbondedOnGpuIsUseful      Whether computing nonbonded interactions on a GPU is useful for this calculation.
+ * \param[in] binaryReproducibilityRequested  Whether binary reprocibility was requested
+ * \param[in]  gpusWereDetected            Whether compatible GPUs were detected on any node.
+ *
+ * \returns    Whether the simulation will run nonbonded and PME tasks, respectively, on GPUs.
+ *
+ * \throws     std::bad_alloc          If out of memory
+ *             InconsistentInputError  If the user requirements are inconsistent. */
+bool decideWhetherToUseGpusForNonbonded(TaskTarget              nonbondedTarget,
+                                        const std::vector<int>& userGpuTaskAssignment,
+                                        EmulateGpuNonbonded     emulateGpuNonbonded,
+                                        bool                    buildSupportsNonbondedOnGpu,
+                                        bool                    nonbondedOnGpuIsUseful,
+                                        bool                    binaryReproducibilityRequested,
+                                        bool                    gpusWereDetected);
+
+/*! \brief Decide whether the simulation will try to run tasks of
+ * different types on GPUs.
+ *
+ * The final decision cannot be made until after the duty of the rank
+ * is known. But we need to know if nonbonded will run on GPUs for
+ * setting up DD (particularly rlist) and determining duty. If the
+ * user requires GPUs for the tasks of that duty, then it will be an
+ * error when none are found.
+ *
+ * With thread-MPI, calls have been made to
+ * decideWhetherToUseGpusForNonbondedWithThreadMpi() and
+ * decideWhetherToUseGpusForPmeWithThreadMpi() to help determine
+ * the number of ranks and run some checks, but the final
+ * decision is made in this routine, along with many more
+ * consistency checks.
+ *
+ * \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]  inputrec                  The user input
+ * \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.
+ *
+ * \returns    Whether the simulation will run nonbonded and PME tasks, respectively, on GPUs.
+ *
+ * \throws     std::bad_alloc          If out of memory
+ *             InconsistentInputError  If the user requirements are inconsistent. */
+bool decideWhetherToUseGpusForPme(bool                    useGpuForNonbonded,
+                                  TaskTarget              pmeTarget,
+                                  TaskTarget              pmeFftTarget,
+                                  const std::vector<int>& userGpuTaskAssignment,
+                                  const t_inputrec&       inputrec,
+                                  int                     numRanksPerSimulation,
+                                  int                     numPmeRanksPerSimulation,
+                                  bool                    gpusWereDetected);
+
+/*! \brief Determine PME run mode.
+ *
+ * Given the PME task assignment in \p useGpuForPme and the user-provided
+ * FFT task target in \p pmeFftTarget, returns a PME run mode for the
+ * current run. It also checks the compatibility of the two.
+ *
+ * \note Aborts the run upon incompatible values of \p useGpuForPme and \p pmeFftTarget.
+ *
+ * \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
+ * */
+PmeRunMode determinePmeRunMode(bool useGpuForPme, const TaskTarget& pmeFftTarget, const t_inputrec& inputrec);
+
+/*! \brief Decide whether the simulation will try to run bonded tasks on GPUs.
+ *
+ * \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]  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.
+ *
+ * \returns    Whether the simulation will run bondeded tasks on GPUs.
+ *
+ * \throws     std::bad_alloc          If out of memory
+ *             InconsistentInputError  If the user requirements are inconsistent. */
+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]  isDomainDecomposition        Whether there more than one domain.
+ * \param[in]  useUpdateGroups              If the constraints can be split across domains.
+ * \param[in]  pmeRunMode                   PME running mode: CPU, GPU or mixed.
+ * \param[in]  havePmeOnlyRank              If there is a PME-only rank in the simulation.
+ * \param[in]  useGpuForNonbonded           Whether GPUs will be used for nonbonded interactions.
+ * \param[in]  updateTarget                 User choice for running simulation on GPU.
+ * \param[in]  gpusWereDetected             Whether compatible GPUs were detected on any node.
+ * \param[in]  inputrec                     The user input.
+ * \param[in]  mtop                         The global topology.
+ * \param[in]  useEssentialDynamics         If essential dynamics is active.
+ * \param[in]  doOrientationRestraints      If orientation restraints are enabled.
+ * \param[in]  haveFrozenAtoms              If this simulation has frozen atoms (see Issue #3920).
+ * \param[in]  useModularSimulator          Whether the modular simulator is used
+ * \param[in]  doRerun                      It this is a rerun.
+ * \param[in]  usePlumed                    If PLUMED is enabled.
+ * \param[in]  mdlog                        MD logger.
+ *
+ * \returns    Whether complete simulation can be run on GPU.
+ * \throws     std::bad_alloc            If out of memory
+ *             InconsistentInputError    If the user requirements are inconsistent.
+ */
+bool decideWhetherToUseGpuForUpdate(bool                 isDomainDecomposition,
+                                    bool                 useUpdateGroups,
+                                    PmeRunMode           pmeRunMode,
+                                    bool                 havePmeOnlyRank,
+                                    bool                 useGpuForNonbonded,
+                                    TaskTarget           updateTarget,
+                                    bool                 gpusWereDetected,
+                                    const t_inputrec&    inputrec,
+                                    const gmx_mtop_t&    mtop,
+                                    bool                 useEssentialDynamics,
+                                    bool                 doOrientationRestraints,
+                                    bool                 haveFrozenAtoms,
+                                    bool                 useModularSimulator,
+                                    bool                 doRerun,
+                                    bool                 usePlumed, /* PLUMED */
+                                    const gmx::MDLogger& mdlog);
+
+/*! \brief Decide whether direct GPU communication can be used.
+ *
+ * Takes into account the build type which determines feature support as well as GPU
+ * development feature flags, determines whether this run can use direct GPU communication.
+ * The final decision whether the run will use direct communication for either of the features
+ * which rely on it is made during task assignment / simulationWorkload initialization.
+ *
+ * \param[in]  devFlags                     GPU development / experimental feature flags.
+ * \param[in]  haveMts                      Whether the simulation uses multiple time stepping
+ * \param[in]  haveSwapCoords               Whether the swap-coords functionality is active
+ * \param[in]  mdlog                        MD logger.
+ *
+ * \returns    Whether the MPI-parallel runs can use direct GPU communication.
+ */
+bool decideWhetherDirectGpuCommunicationCanBeUsed(const DevelopmentFeatureFlags& devFlags,
+                                                  bool                           haveMts,
+                                                  bool                           haveSwapCoords,
+                                                  const gmx::MDLogger&           mdlog);
+
+/*! \brief Decide whether to use GPU for halo exchange.
+ *
+ * \param[in]  havePPDomainDecomposition    Whether PP domain decomposition is in use.
+ * \param[in]  useGpuForNonbonded           Whether GPUs will be used for nonbonded interactions.
+ * \param[in]  canUseDirectGpuComm          Whether direct GPU communication can be used.
+ * \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.
+ * \param[in]  mdlog                        MD logger.
+ *
+ * \returns    Whether halo exchange can be run on GPU.
+ */
+bool decideWhetherToUseGpuForHalo(bool                 havePPDomainDecomposition,
+                                  bool                 useGpuForNonbonded,
+                                  bool                 canUseDirectGpuComm,
+                                  bool                 useModularSimulator,
+                                  bool                 doRerun,
+                                  bool                 haveEnergyMinimization,
+                                  const gmx::MDLogger& mdlog);
+
+} // namespace gmx
+
+#endif