src/gromacs/taskassignment/decidegpuusage.h

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  35 /*! \libinternal \file
  36  * \brief Declares functionality for deciding whether tasks will run on GPUs.
  37  *
  38  * \author Mark Abraham <mark.j.abraham@gmail.com>
  39  * \ingroup module_taskassignment
  40  * \inlibraryapi
  41  */
  42
  43 #ifndef GMX_TASKASSIGNMENT_DECIDEGPUUSAGE_H
  44 #define GMX_TASKASSIGNMENT_DECIDEGPUUSAGE_H
  45
  46 #include <vector>
  47
  48 struct gmx_hw_info_t;
  49 struct gmx_mtop_t;
  50 struct t_inputrec;
  51
  52 namespace gmx
  53 {
  54
  55 //! Record where a compute task is targetted.
  56 enum class TaskTarget : int
  57 {
  58     Auto,
  59     Cpu,
  60     Gpu
  61 };
  62
  63 //! Help pass GPU-emulation parameters with type safety.
  64 enum class EmulateGpuNonbonded : bool
  65 {
  66     //! Do not emulate GPUs.
  67     No,
  68     //! Do emulate GPUs.
  69     Yes
  70 };
  71
  72 class MDAtoms;
  73
  74 /*! \brief Decide whether this thread-MPI simulation will run
  75  * nonbonded tasks on GPUs.
  76  *
  77  * The number of GPU tasks and devices influences both the choice of
  78  * the number of ranks, and checks upon any such choice made by the
  79  * user. So we need to consider this before any automated choice of
  80  * the number of thread-MPI ranks.
  81  *
  82  * \param[in]  nonbondedTarget             The user's choice for mdrun -nb for where to assign short-ranged nonbonded interaction tasks.
  83  * \param[in]  gpuIdsToUse                 The compatible GPUs that the user permitted us to use.
  84  * \param[in]  userGpuTaskAssignment       The user-specified assignment of GPU tasks to device IDs.
  85  * \param[in]  emulateGpuNonbonded         Whether we will emulate GPU calculation of nonbonded interactions.
  86  * \param[in]  buildSupportsNonbondedOnGpu Whether GROMACS was built with GPU support.
  87  * \param[in]  nonbondedOnGpuIsUseful    Whether computing nonbonded interactions on a GPU is useful for this calculation.
  88  * \param[in]  numRanksPerSimulation     The number of ranks in each simulation.
  89  *
  90  * \returns    Whether the simulation will run nonbonded tasks on GPUs.
  91  *
  92  * \throws     std::bad_alloc          If out of memory
  93  *             InconsistentInputError  If the user requirements are inconsistent. */
  94 bool decideWhetherToUseGpusForNonbondedWithThreadMpi(TaskTarget              nonbondedTarget,
  95                                                      const std::vector<int>& gpuIdsToUse,
  96                                                      const std::vector<int>& userGpuTaskAssignment,
  97                                                      EmulateGpuNonbonded     emulateGpuNonbonded,
  98                                                      bool buildSupportsNonbondedOnGpu,
  99                                                      bool nonbondedOnGpuIsUseful,
 100                                                      int  numRanksPerSimulation);
 101
 102 /*! \brief Decide whether this thread-MPI simulation will run
 103  * PME tasks on GPUs.
 104  *
 105  * The number of GPU tasks and devices influences both the choice of
 106  * the number of ranks, and checks upon any such choice made by the
 107  * user. So we need to consider this before any automated choice of
 108  * the number of thread-MPI ranks.
 109  *
 110  * \param[in]  useGpuForNonbonded        Whether GPUs will be used for nonbonded interactions.
 111  * \param[in]  pmeTarget                 The user's choice for mdrun -pme for where to assign
 112  * long-ranged PME nonbonded interaction tasks. \param[in]  gpuIdsToUse               The compatible
 113  * GPUs that the user permitted us to use. \param[in]  userGpuTaskAssignment     The user-specified
 114  * assignment of GPU tasks to device IDs. \param[in]  hardwareInfo              Hardware information
 115  * \param[in]  inputrec                  The user input
 116  * \param[in]  mtop                      Global system topology
 117  * \param[in]  numRanksPerSimulation     The number of ranks in each simulation.
 118  * \param[in]  numPmeRanksPerSimulation  The number of PME ranks in each simulation.
 119  *
 120  * \returns    Whether the simulation will run PME tasks on GPUs.
 121  *
 122  * \throws     std::bad_alloc          If out of memory
 123  *             InconsistentInputError  If the user requirements are inconsistent. */
 124 bool decideWhetherToUseGpusForPmeWithThreadMpi(bool                    useGpuForNonbonded,
 125                                                TaskTarget              pmeTarget,
 126                                                const std::vector<int>& gpuIdsToUse,
 127                                                const std::vector<int>& userGpuTaskAssignment,
 128                                                const gmx_hw_info_t&    hardwareInfo,
 129                                                const t_inputrec&       inputrec,
 130                                                const gmx_mtop_t&       mtop,
 131                                                int                     numRanksPerSimulation,
 132                                                int                     numPmeRanksPerSimulation);
 133
 134 /*! \brief Decide whether the simulation will try to run nonbonded
 135  * tasks on GPUs.
 136  *
 137  * The final decision cannot be made until after the duty of the rank
 138  * is known. But we need to know if nonbonded will run on GPUs for
 139  * setting up DD (particularly rlist) and determining duty. If the
 140  * user requires GPUs for the tasks of that duty, then it will be an
 141  * error when none are found.
 142  *
 143  * With thread-MPI, calls have been made to
 144  * decideWhetherToUseGpusForNonbondedWithThreadMpi() and
 145  * decideWhetherToUseGpusForPmeWithThreadMpi() to help determine
 146  * the number of ranks and run some checks, but the final
 147  * decision is made in this routine, along with many more
 148  * consistency checks.
 149  *
 150  * \param[in]  nonbondedTarget             The user's choice for mdrun -nb for where to assign short-ranged nonbonded interaction tasks.
 151  * \param[in]  userGpuTaskAssignment       The user-specified assignment of GPU tasks to device IDs.
 152  * \param[in]  emulateGpuNonbonded         Whether we will emulate GPU calculation of nonbonded interactions.
 153  * \param[in]  buildSupportsNonbondedOnGpu Whether GROMACS was build with GPU support.
 154  * \param[in]  nonbondedOnGpuIsUseful      Whether computing nonbonded interactions on a GPU is useful for this calculation.
 155  * \param[in]  gpusWereDetected            Whether compatible GPUs were detected on any node.
 156  *
 157  * \returns    Whether the simulation will run nonbonded and PME tasks, respectively, on GPUs.
 158  *
 159  * \throws     std::bad_alloc          If out of memory
 160  *             InconsistentInputError  If the user requirements are inconsistent. */
 161 bool decideWhetherToUseGpusForNonbonded(TaskTarget              nonbondedTarget,
 162                                         const std::vector<int>& userGpuTaskAssignment,
 163                                         EmulateGpuNonbonded     emulateGpuNonbonded,
 164                                         bool                    buildSupportsNonbondedOnGpu,
 165                                         bool                    nonbondedOnGpuIsUseful,
 166                                         bool                    gpusWereDetected);
 167
 168 /*! \brief Decide whether the simulation will try to run tasks of
 169  * different types on GPUs.
 170  *
 171  * The final decision cannot be made until after the duty of the rank
 172  * is known. But we need to know if nonbonded will run on GPUs for
 173  * setting up DD (particularly rlist) and determining duty. If the
 174  * user requires GPUs for the tasks of that duty, then it will be an
 175  * error when none are found.
 176  *
 177  * With thread-MPI, calls have been made to
 178  * decideWhetherToUseGpusForNonbondedWithThreadMpi() and
 179  * decideWhetherToUseGpusForPmeWithThreadMpi() to help determine
 180  * the number of ranks and run some checks, but the final
 181  * decision is made in this routine, along with many more
 182  * consistency checks.
 183  *
 184  * \param[in]  useGpuForNonbonded        Whether GPUs will be used for nonbonded interactions.
 185  * \param[in]  pmeTarget                 The user's choice for mdrun -pme for where to assign long-ranged PME nonbonded interaction tasks.
 186  * \param[in]  userGpuTaskAssignment     The user-specified assignment of GPU tasks to device IDs.
 187  * \param[in]  hardwareInfo              Hardware information
 188  * \param[in]  inputrec                  The user input
 189  * \param[in]  mtop                      Global system topology
 190  * \param[in]  numRanksPerSimulation     The number of ranks in each simulation.
 191  * \param[in]  numPmeRanksPerSimulation  The number of PME ranks in each simulation.
 192  * \param[in]  gpusWereDetected          Whether compatible GPUs were detected on any node.
 193  *
 194  * \returns    Whether the simulation will run nonbonded and PME tasks, respectively, on GPUs.
 195  *
 196  * \throws     std::bad_alloc          If out of memory
 197  *             InconsistentInputError  If the user requirements are inconsistent. */
 198 bool decideWhetherToUseGpusForPme(bool                    useGpuForNonbonded,
 199                                   TaskTarget              pmeTarget,
 200                                   const std::vector<int>& userGpuTaskAssignment,
 201                                   const gmx_hw_info_t&    hardwareInfo,
 202                                   const t_inputrec&       inputrec,
 203                                   const gmx_mtop_t&       mtop,
 204                                   int                     numRanksPerSimulation,
 205                                   int                     numPmeRanksPerSimulation,
 206                                   bool                    gpusWereDetected);
 207
 208 /*! \brief Decide whether the simulation will try to run bonded tasks on GPUs.
 209  *
 210  * \param[in]  useGpuForNonbonded        Whether GPUs will be used for nonbonded interactions.
 211  * \param[in]  useGpuForPme              Whether GPUs will be used for PME interactions.
 212  * \param[in]  bondedTarget              The user's choice for mdrun -bonded for where to assign tasks.
 213  * \param[in]  canUseGpuForBonded        Whether the bonded interactions can run on a GPU
 214  * \param[in]  usingLJPme                Whether Vdw interactions use LJ-PME.
 215  * \param[in]  usingElecPmeOrEwald       Whether a PME or Ewald type method is used for electrostatics.
 216  * \param[in]  numPmeRanksPerSimulation  The number of PME ranks in each simulation, can be -1 for auto.
 217  * \param[in]  gpusWereDetected          Whether compatible GPUs were detected on any node.
 218  *
 219  * \returns    Whether the simulation will run bondeded tasks on GPUs.
 220  *
 221  * \throws     std::bad_alloc          If out of memory
 222  *             InconsistentInputError  If the user requirements are inconsistent. */
 223 bool decideWhetherToUseGpusForBonded(bool       useGpuForNonbonded,
 224                                      bool       useGpuForPme,
 225                                      TaskTarget bondedTarget,
 226                                      bool       canUseGpuForBonded,
 227                                      bool       usingLJPme,
 228                                      bool       usingElecPmeOrEwald,
 229                                      int        numPmeRanksPerSimulation,
 230                                      bool       gpusWereDetected);
 231
 232 /*! \brief Decide whether to use GPU for update.
 233  *
 234  * \param[in]  isDomainDecomposition     Whether there more than one domain.
 235  * \param[in]  useGpuForPme              Whether GPUs will be used for PME interactions.
 236  * \param[in]  useGpuForNonbonded        Whether GPUs will be used for nonbonded interactions.
 237  * \param[in]  updateTarget              User choice for running simulation on GPU.
 238  * \param[in]  gpusWereDetected          Whether compatible GPUs were detected on any node.
 239  * \param[in]  inputrec                  The user input.
 240  * \param[in]  mtop                      The global topology.
 241  * \param[in]  useEssentialDynamics      If essential dynamics is active.
 242  * \param[in]  doOrientationRestraints   If orientation restraints are enabled.
 243  * \param[in]  useReplicaExchange        If this is a REMD simulation.
 244  * \param[in]  doRerun                   It this is a rerun.
 245  *
 246  * \returns    Whether complete simulation can be run on GPU.
 247  * \throws     std::bad_alloc            If out of memory
 248  *             InconsistentInputError    If the user requirements are inconsistent.
 249  */
 250 bool decideWhetherToUseGpuForUpdate(bool              isDomainDecomposition,
 251                                     bool              useGpuForPme,
 252                                     bool              useGpuForNonbonded,
 253                                     TaskTarget        updateTarget,
 254                                     bool              gpusWereDetected,
 255                                     const t_inputrec& inputrec,
 256                                     const gmx_mtop_t& mtop,
 257                                     bool              useEssentialDynamics,
 258                                     bool              doOrientationRestraints,
 259                                     bool              useReplicaExchange,
 260                                     bool              doRerun);
 261
 262
 263 } // namespace gmx
 264
 265 #endif