src/gromacs/taskassignment/decidesimulationworkload.cpp

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  35 /*! \internal \file
  36  * \brief
  37  * Defines routine for building simulation workload task description.
  38  *
  39  * \author Paul Bauer <paul.bauer.q@gmail.com>
  40  * \ingroup module_taskassignment
  41  */
  42 #include "gmxpre.h"
  43
  44 #include "decidesimulationworkload.h"
  45
  46 #include "gromacs/ewald/pme.h"
  47 #include "gromacs/mdtypes/multipletimestepping.h"
  48 #include "gromacs/taskassignment/decidegpuusage.h"
  49 #include "gromacs/taskassignment/taskassignment.h"
  50 #include "gromacs/utility/arrayref.h"
  51
  52 namespace gmx
  53 {
  54
  55 SimulationWorkload createSimulationWorkload(const t_inputrec& inputrec,
  56                                             const bool        disableNonbondedCalculation,
  57                                             const DevelopmentFeatureFlags& devFlags,
  58                                             bool                           useGpuForNonbonded,
  59                                             PmeRunMode                     pmeRunMode,
  60                                             bool                           useGpuForBonded,
  61                                             bool                           useGpuForUpdate,
  62                                             bool                           useGpuDirectHalo)
  63 {
  64     SimulationWorkload simulationWorkload;
  65     simulationWorkload.computeNonbonded = !disableNonbondedCalculation;
  66     simulationWorkload.computeNonbondedAtMtsLevel1 =
  67             simulationWorkload.computeNonbonded && inputrec.useMts
  68             && inputrec.mtsLevels.back().forceGroups[static_cast<int>(MtsForceGroups::Nonbonded)];
  69     simulationWorkload.computeMuTot    = inputrecNeedMutot(&inputrec);
  70     simulationWorkload.useCpuNonbonded = !useGpuForNonbonded;
  71     simulationWorkload.useGpuNonbonded = useGpuForNonbonded;
  72     simulationWorkload.useCpuPme       = (pmeRunMode == PmeRunMode::CPU);
  73     simulationWorkload.useGpuPme = (pmeRunMode == PmeRunMode::GPU || pmeRunMode == PmeRunMode::Mixed);
  74     simulationWorkload.useGpuPmeFft    = (pmeRunMode == PmeRunMode::Mixed);
  75     simulationWorkload.useGpuBonded    = useGpuForBonded;
  76     simulationWorkload.useGpuUpdate    = useGpuForUpdate;
  77     simulationWorkload.useGpuBufferOps = (devFlags.enableGpuBufferOps || useGpuForUpdate)
  78                                          && !simulationWorkload.computeNonbondedAtMtsLevel1;
  79     simulationWorkload.useGpuHaloExchange = useGpuDirectHalo;
  80     simulationWorkload.useGpuPmePpCommunication =
  81             devFlags.enableGpuPmePPComm && (pmeRunMode == PmeRunMode::GPU);
  82     simulationWorkload.useGpuDirectCommunication =
  83             devFlags.enableGpuHaloExchange || devFlags.enableGpuPmePPComm;
  84     simulationWorkload.haveEwaldSurfaceContribution = haveEwaldSurfaceContribution(inputrec);
  85
  86     return simulationWorkload;
  87 }
  88
  89 } // namespace gmx