/*
* This file is part of the GROMACS molecular simulation package.
*
- * Copyright (c) 2018,2019, by the GROMACS development team, led by
+ * Copyright (c) 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.
{
/*! \libinternal
- * \brief Data structure that describes work that can change per-step.
+ * \brief Describes work done on this domain by the current rank that may change per-step.
*
- * Note that the contents of an object of this type has a lifetime
- * of a single step and it is expected to be set at the beginning each step.
+ * This work description is based on the SimulationWorkload in the context of the
+ * current particle interactions assigned to this domain as well as other
+ * factors that may change during the lifetime of a domain.
*
- * The initial set of flags map the legacy force flags to boolean flags;
- * these have the role of directing per-step compute tasks undertaken by a PP rank.
+ * Note that unlike the other workload descriptors, these flags are also used on
+ * dedicated PME ranks, hence the content is rank-specific (at least when it
+ * comes to flags related to PME).
+ *
+ * Note that the contents of an object of this type is valid for
+ * a single step and it is expected to be set at the beginning each step.
*
*/
class StepWorkload
{
- public:
- //! Whether the state has changed, always set unless TPI is used.
- bool stateChanged = false;
- //! Whether the box might have changed
- bool haveDynamicBox = false;
- //! Whether neighbor searching needs to be done this step
- bool doNeighborSearch = false;
- //! Whether virial needs to be computed this step
- bool computeVirial = false;
- //! Whether energies need to be computed this step this step
- bool computeEnergy = false;
- //! Whether (any) forces need to be computed this step, not only energies
- bool computeForces = false;
- //! Whether nonbonded forces need to be computed this step
- bool computeNonbondedForces = false;
- //! Whether listed forces need to be computed this step
- bool computeListedForces = false;
- //! Whether this step DHDL needs to be computed
- bool computeDhdl = false;
+public:
+ //! Whether the state has changed, always set unless TPI is used.
+ bool stateChanged = false;
+ //! Whether the box might have changed
+ bool haveDynamicBox = false;
+ //! Whether neighbor searching needs to be done this step
+ bool doNeighborSearch = false;
+ //! Whether the slow forces need to be computed this step (in addition to the faster forces)
+ bool computeSlowForces = false;
+ //! Whether virial needs to be computed this step
+ bool computeVirial = false;
+ //! Whether energies need to be computed this step this step
+ bool computeEnergy = false;
+ //! Whether (any) forces need to be computed this step, not only energies
+ bool computeForces = false;
+ //! Whether only the MTS combined force buffers are needed and not the separate normal force buffer.
+ bool useOnlyMtsCombinedForceBuffer = false;
+ //! Whether nonbonded forces need to be computed this step
+ bool computeNonbondedForces = false;
+ //! Whether listed forces need to be computed this step
+ bool computeListedForces = false;
+ //! Whether this step DHDL needs to be computed
+ bool computeDhdl = false;
+ /*! \brief Whether coordinate buffer ops are done on the GPU this step
+ * \note This technically belongs to DomainLifetimeWorkload but due
+ * to needing the flag before DomainLifetimeWorkload is built we keep
+ * it here for now.
+ */
+ bool useGpuXBufferOps = false;
+ //! Whether force buffer ops are done on the GPU this step
+ bool useGpuFBufferOps = false;
+ //! Whether PME forces are reduced with other contributions on the GPU this step
+ bool useGpuPmeFReduction = false; // TODO: add this flag to the internal PME GPU data structures too
+ //! Whether GPU coordinates halo exchange is active this step
+ bool useGpuXHalo = false;
+ //! Whether GPU forces halo exchange is active this step
+ bool useGpuFHalo = false;
+ //! Whether GPU PME work is computed on the current rank this step (can be false on PP-only ranks or on fast steps with MTS)
+ bool haveGpuPmeOnThisRank = false;
+ //! Whether to combine the forces for multiple time stepping before the halo exchange
+ bool combineMtsForcesBeforeHaloExchange = false;
};
/*! \libinternal
- * \brief Manage computational work that has the lifetime of decomposition.
+ * \brief Describes work done on this domain on every step of its lifetime,
+ * but which might change after the next domain paritioning.
+ *
+ * This work description is based on the SimulationWorkload in the context of the
+ * current particle interactions assigned to this domain. The latter might change
+ * after the next domain partitioning.
*
- * An object of this type is updated every decomposition step
- * (i.e. domain decomposition / neighbour search)
- * reflecting what work is required during the lifetime of a domain.
+ * An object of this type is updated every domain decomposition / neighbour search step
+ * and reflects what work is required during the lifetime of a domain;
* e.g. whether there are bonded interactions in this PP task.
*
- * This will remove the desire for inline getters from modules that
- * describe whether they have work to do, because that can be set up
- * once per simulation or neighborlist lifetime and not changed
- * thereafter.
*/
class DomainLifetimeWorkload
{
- public:
- //! Whether the current nstlist step-range has bonded work to run on a GPU.
- bool haveGpuBondedWork = false;
- //! Whether the current nstlist step-range has bonded work to run on he CPU.
- bool haveCpuBondedWork = false;
- //! Whether the current nstlist step-range has restraints work to run on he CPU.
- bool haveRestraintsWork = false;
- //! Whether the current nstlist step-range has listed forces work to run on he CPU.
- // Note: currently this is haveCpuBondedWork | haveRestraintsWork
- bool haveCpuListedForceWork = false;
- //! Whether the current nstlist step-range has special forces on the CPU.
- bool haveSpecialForces = false;
+public:
+ //! Whether the current nstlist step-range has bonded work to run on a GPU.
+ bool haveGpuBondedWork = false;
+ //! Whether the current nstlist step-range has bonded work to run on the CPU.
+ bool haveCpuBondedWork = false;
+ //! Whether the current nstlist step-range has listed (bonded + restraints) forces work to run on the CPU.
+ bool haveCpuListedForceWork = false;
+ //! Whether the current nstlist step-range has special forces on the CPU.
+ bool haveSpecialForces = false;
+ //! Whether there are currently any local forces to be computed on the CPU
+ bool haveCpuLocalForceWork = false;
- // TODO
- //! Whether the current nstlist step-range Free energy work on the CPU.
- bool haveFreeEnergyWork = false;
+ //! Whether the current nstlist step-range Free energy work on the CPU.
+ bool haveFreeEnergyWork = false;
+ //! Whether the CPU force buffer has contributions to local atoms that need to be reduced on the GPU (with DD).
+ // This depends on whether there are CPU-based force tasks
+ // or when DD is active the halo exchange has resulted in contributions
+ // from the non-local part.
+ bool haveLocalForceContribInCpuBuffer = false;
+ //! Whether the CPU force buffer has contributions to nonlocal atoms that need to be reduced on the GPU (with DD).
+ bool haveNonLocalForceContribInCpuBuffer = false;
};
/*! \libinternal
* \brief Manage what computation is required during the simulation.
*
* Holds information on the type of workload constant for the entire
- * simulation.
+ * simulation, and independent of the particle interactions handled
+ * on any specific domain.
*
* An object of this type is constructed at the beginning of the
* simulation and is expected to not change.
+ * Additionally, the initialization is uniform across ranks of a
+ * simulation, even with MPMD decomposition and separate PME ranks.
*/
class SimulationWorkload
{
+public:
+ //! Whether to compute nonbonded pair interactions
+ bool computeNonbonded = false;
+ //! Whether nonbonded pair forces are to be computed at slow MTS steps only
+ bool computeNonbondedAtMtsLevel1 = false;
+ //! Whether total dipole needs to be computed
+ bool computeMuTot = false;
+ //! If we have calculation of short range nonbondeds on CPU
+ bool useCpuNonbonded = false;
+ //! If we have calculation of short range nonbondeds on GPU
+ bool useGpuNonbonded = false;
+ //! If we have calculation of long range PME in GPU
+ bool useCpuPme = false;
+ //! If we have calculation of long range PME in GPU
+ bool useGpuPme = false;
+ //! If PME FFT solving is done on GPU.
+ bool useGpuPmeFft = false;
+ //! If bonded interactions are calculated on GPU.
+ bool useGpuBonded = false;
+ //! If update and constraint solving is performed on GPU.
+ bool useGpuUpdate = false;
+ //! If X buffer operations are performed on GPU.
+ bool useGpuXBufferOps = false;
+ //! If F buffer operations are performed on GPU.
+ bool useGpuFBufferOps = false;
+ //! If PP domain decomposition is active.
+ bool havePpDomainDecomposition = false;
+ //! If domain decomposition halo exchange is performed on CPU (in CPU-only runs or with staged GPU communication).
+ bool useCpuHaloExchange = false;
+ //! If domain decomposition halo exchange is performed on GPU.
+ bool useGpuHaloExchange = false;
+ //! If separate PME rank(s) are used.
+ bool haveSeparatePmeRank = false;
+ //! If PP-PME communication is done purely on CPU (in CPU-only runs or with staged GPU communication).
+ bool useCpuPmePpCommunication = false;
+ //! If direct PP-PME communication between GPU is used.
+ bool useGpuPmePpCommunication = false;
+ //! If direct GPU-GPU communication is enabled.
+ bool useGpuDirectCommunication = false;
+ //! If there is an Ewald surface (dipole) term to compute
+ bool haveEwaldSurfaceContribution = false;
+ //! Whether to use multiple time stepping
+ bool useMts = false;
};
class MdrunScheduleWorkload
{
- public:
- //! Workload descriptor for information constant for an entire run
- gmx::SimulationWorkload simulationWork;
+public:
+ //! Workload descriptor for information constant for an entire run
+ SimulationWorkload simulationWork;
- //! Workload descriptor for information constant for an nstlist range of steps
- gmx::DomainLifetimeWorkload domainWork;
+ //! Workload descriptor for information constant for an nstlist range of steps
+ DomainLifetimeWorkload domainWork;
- //! Workload descriptor for information that may change per-step
- gmx::StepWorkload stepWork;
+ //! Workload descriptor for information that may change per-step
+ StepWorkload stepWork;
};
-} // namespace gmx
+} // namespace gmx
#endif // GMX_MDTYPES_SIMULATION_WORKLOAD_H
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff