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       havePpDomainDecomposition,
  59                                             bool       haveSeparatePmeRank,
  60                                             bool       useGpuForNonbonded,
  61                                             PmeRunMode pmeRunMode,
  62                                             bool       useGpuForBonded,
  63                                             bool       useGpuForUpdate,
  64                                             bool       useGpuDirectHalo)
  65 {
  66     SimulationWorkload simulationWorkload;
  67     simulationWorkload.computeNonbonded = !disableNonbondedCalculation;
  68     simulationWorkload.computeNonbondedAtMtsLevel1 =
  69             simulationWorkload.computeNonbonded && inputrec.useMts
  70             && inputrec.mtsLevels.back().forceGroups[static_cast<int>(MtsForceGroups::Nonbonded)];
  71     simulationWorkload.computeMuTot    = inputrecNeedMutot(&inputrec);
  72     simulationWorkload.useCpuNonbonded = !useGpuForNonbonded;
  73     simulationWorkload.useGpuNonbonded = useGpuForNonbonded;
  74     simulationWorkload.useCpuPme       = (pmeRunMode == PmeRunMode::CPU);
  75     simulationWorkload.useGpuPme = (pmeRunMode == PmeRunMode::GPU || pmeRunMode == PmeRunMode::Mixed);
  76     simulationWorkload.useGpuPmeFft = (pmeRunMode == PmeRunMode::Mixed);
  77     simulationWorkload.useGpuBonded = useGpuForBonded;
  78     simulationWorkload.useGpuUpdate = useGpuForUpdate;
  79     simulationWorkload.useGpuXBufferOps =
  80             (devFlags.enableGpuBufferOps || useGpuForUpdate) && !inputrec.useMts;
  81     simulationWorkload.useGpuFBufferOps =
  82             (devFlags.enableGpuBufferOps || useGpuForUpdate) && !inputrec.useMts;
  83     if (simulationWorkload.useGpuXBufferOps || simulationWorkload.useGpuFBufferOps)
  84     {
  85         GMX_ASSERT(simulationWorkload.useGpuNonbonded,
  86                    "Can only offload X/F buffer ops if nonbonded computation is also offloaded");
  87     }
  88     simulationWorkload.havePpDomainDecomposition = havePpDomainDecomposition;
  89     simulationWorkload.useCpuHaloExchange        = havePpDomainDecomposition && !useGpuDirectHalo;
  90     simulationWorkload.useGpuHaloExchange        = useGpuDirectHalo;
  91     if (pmeRunMode == PmeRunMode::None)
  92     {
  93         GMX_RELEASE_ASSERT(!haveSeparatePmeRank, "Can not have separate PME rank(s) without PME.");
  94     }
  95     simulationWorkload.haveSeparatePmeRank = haveSeparatePmeRank;
  96     simulationWorkload.useGpuPmePpCommunication =
  97             haveSeparatePmeRank && devFlags.enableGpuPmePPComm && (pmeRunMode == PmeRunMode::GPU);
  98     simulationWorkload.useCpuPmePpCommunication =
  99             haveSeparatePmeRank && !simulationWorkload.useGpuPmePpCommunication;
 100     GMX_RELEASE_ASSERT(!(simulationWorkload.useGpuPmePpCommunication
 101                          && simulationWorkload.useCpuPmePpCommunication),
 102                        "Cannot do PME-PP communication on both CPU and GPU");
 103     simulationWorkload.useGpuDirectCommunication =
 104             devFlags.enableGpuHaloExchange || devFlags.enableGpuPmePPComm;
 105     simulationWorkload.haveEwaldSurfaceContribution = haveEwaldSurfaceContribution(inputrec);
 106     simulationWorkload.useMts                       = inputrec.useMts;
 107
 108     return simulationWorkload;
 109 }
 110
 111 } // namespace gmx