src/gromacs/mdtypes/simulation_workload.h

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  35 /*! \libinternal \file
  36  * \brief Declares step, domain-lifetime, and run workload managers.
  37  *
  38  * \author Mark Abraham <mark.j.abraham@gmail.com>
  39  * \author Szilárd Páll <pall.szilard@gmail.com>
  40  * \ingroup module_mdlib
  41  * \inlibraryapi
  42  */
  43 #ifndef GMX_MDTYPES_SIMULATION_WORKLOAD_H
  44 #define GMX_MDTYPES_SIMULATION_WORKLOAD_H
  45
  46 namespace gmx
  47 {
  48
  49 /*! \libinternal
  50  * \brief Describes work done on this domain that may change per-step.
  51  *
  52  * This work description is based on the SimulationWorkload in the context of the
  53  * current particle interactions assigned to this domain as well as other
  54  * factors that may change during the lifetime of a domain.
  55  *
  56  * Note that the contents of an object of this type is valid for
  57  * a single step and it is expected to be set at the beginning each step.
  58  *
  59  * The initial set of flags map the legacy force flags to boolean flags;
  60  * these have the role of directing per-step compute tasks undertaken by a PP rank.
  61  *
  62  */
  63 class StepWorkload
  64 {
  65 public:
  66     //! Whether the state has changed, always set unless TPI is used.
  67     bool stateChanged = false;
  68     //! Whether the box might have changed
  69     bool haveDynamicBox = false;
  70     //! Whether neighbor searching needs to be done this step
  71     bool doNeighborSearch = false;
  72     //! Whether the slow forces need to be computed this step (in addition to the faster forces)
  73     bool computeSlowForces = false;
  74     //! Whether virial needs to be computed this step
  75     bool computeVirial = false;
  76     //! Whether energies need to be computed this step this step
  77     bool computeEnergy = false;
  78     //! Whether (any) forces need to be computed this step, not only energies
  79     bool computeForces = false;
  80     //! Whether nonbonded forces need to be computed this step
  81     bool computeNonbondedForces = false;
  82     //! Whether listed forces need to be computed this step
  83     bool computeListedForces = false;
  84     //! Whether this step DHDL needs to be computed
  85     bool computeDhdl = false;
  86     /*! \brief Whether coordinate buffer ops are done on the GPU this step
  87      * \note This technically belongs to DomainLifetimeWorkload but due
  88      * to needing the flag before DomainLifetimeWorkload is built we keep
  89      * it here for now.
  90      */
  91     bool useGpuXBufferOps = false;
  92     //! Whether force buffer ops are done on the GPU this step
  93     bool useGpuFBufferOps = false;
  94     //! Whether PME forces are reduced with other contributions on the GPU this step
  95     bool useGpuPmeFReduction = false; // TODO: add this flag to the internal PME GPU data structures too
  96     //! Whether GPU coordinates halo exchange is active this step
  97     bool useGpuXHalo = false;
  98     //! Whether GPU forces halo exchange is active this step
  99     bool useGpuFHalo = false;
 100 };
 101
 102 /*! \libinternal
 103  * \brief Describes work done on this domain on every step of its lifetime,
 104  * but which might change after the next domain paritioning.
 105  *
 106  * This work description is based on the SimulationWorkload in the context of the
 107  * current particle interactions assigned to this domain. The latter might change
 108  * after the next domain partitioning.
 109  *
 110  * An object of this type is updated every domain decomposition / neighbour search step
 111  * and reflects what work is required during the lifetime of a domain;
 112  * e.g. whether there are bonded interactions in this PP task.
 113  *
 114  */
 115 class DomainLifetimeWorkload
 116 {
 117 public:
 118     //! Whether the current nstlist step-range has bonded work to run on a GPU.
 119     bool haveGpuBondedWork = false;
 120     //! Whether the current nstlist step-range has bonded work to run on the CPU.
 121     bool haveCpuBondedWork = false;
 122     //! Whether the current nstlist step-range has listed (bonded + restraints) forces work to run on the CPU.
 123     bool haveCpuListedForceWork = false;
 124     //! Whether the current nstlist step-range has special forces on the CPU.
 125     bool haveSpecialForces = false;
 126     //! Whether there are currently any local forces to be computed on the CPU
 127     bool haveCpuLocalForceWork = false;
 128
 129     //! Whether the current nstlist step-range Free energy work on the CPU.
 130     bool haveFreeEnergyWork = false;
 131 };
 132
 133 /*! \libinternal
 134  * \brief Manage what computation is required during the simulation.
 135  *
 136  * Holds information on the type of workload constant for the entire
 137  * simulation, and independent of the particle interactions handled
 138  * on any specific domain.
 139  *
 140  * An object of this type is constructed at the beginning of the
 141  * simulation and is expected to not change.
 142  * Additionally, the initialization is uniform across ranks of a
 143  * simulation, even with MPMD decomposition and separate PME ranks.
 144  */
 145 class SimulationWorkload
 146 {
 147 public:
 148     //! Whether to compute nonbonded pair interactions
 149     bool computeNonbonded = false;
 150     //! Wether nonbonded pair forces are to be computed at slow MTS steps only
 151     bool computeNonbondedAtMtsLevel1 = false;
 152     //! Whether total dipole needs to be computed
 153     bool computeMuTot = false;
 154     //! If we have calculation of short range nonbondeds on CPU
 155     bool useCpuNonbonded = false;
 156     //! If we have calculation of short range nonbondeds on GPU
 157     bool useGpuNonbonded = false;
 158     //! If we have calculation of long range PME in GPU
 159     bool useCpuPme = false;
 160     //! If we have calculation of long range PME in GPU
 161     bool useGpuPme = false;
 162     //! If PME FFT solving is done on GPU.
 163     bool useGpuPmeFft = false;
 164     //! If bonded interactions are calculated on GPU.
 165     bool useGpuBonded = false;
 166     //! If update and constraint solving is performed on GPU.
 167     bool useGpuUpdate = false;
 168     //! If buffer operations are performed on GPU.
 169     bool useGpuBufferOps = false;
 170     //! If domain decomposition halo exchange is performed on GPU.
 171     bool useGpuHaloExchange = false;
 172     //! If direct PP-PME communication between GPU is used.
 173     bool useGpuPmePpCommunication = false;
 174     //! If direct GPU-GPU communication is enabled.
 175     bool useGpuDirectCommunication = false;
 176     //! If there is an Ewald surface (dipole) term to compute
 177     bool haveEwaldSurfaceContribution = false;
 178 };
 179
 180 class MdrunScheduleWorkload
 181 {
 182 public:
 183     //! Workload descriptor for information constant for an entire run
 184     SimulationWorkload simulationWork;
 185
 186     //! Workload descriptor for information constant for an nstlist range of steps
 187     DomainLifetimeWorkload domainWork;
 188
 189     //! Workload descriptor for information that may change per-step
 190     StepWorkload stepWork;
 191 };
 192
 193 } // namespace gmx
 194
 195 #endif // GMX_MDTYPES_SIMULATION_WORKLOAD_H