src/gromacs/taskassignment/decidegpuusage.h

   1 /*
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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 /*! \brief Decide whether this thread-MPI simulation will run
  73  * nonbonded tasks on GPUs.
  74  *
  75  * The number of GPU tasks and devices influences both the choice of
  76  * the number of ranks, and checks upon any such choice made by the
  77  * user. So we need to consider this before any automated choice of
  78  * the number of thread-MPI ranks.
  79  *
  80  * \param[in]  nonbondedTarget             The user's choice for mdrun -nb for where to assign short-ranged nonbonded interaction tasks.
  81  * \param[in]  gpuIdsToUse                 The compatible GPUs that the user permitted us to use.
  82  * \param[in]  userGpuTaskAssignment       The user-specified assignment of GPU tasks to device IDs.
  83  * \param[in]  emulateGpuNonbonded         Whether we will emulate GPU calculation of nonbonded interactions.
  84  * \param[in]  buildSupportsNonbondedOnGpu Whether GROMACS was built with GPU support.
  85  * \param[in]  nonbondedOnGpuIsUseful    Whether computing nonbonded interactions on a GPU is useful for this calculation.
  86  * \param[in]  numRanksPerSimulation     The number of ranks in each simulation.
  87  *
  88  * \returns    Whether the simulation will run nonbonded tasks on GPUs.
  89  *
  90  * \throws     std::bad_alloc          If out of memory
  91  *             InconsistentInputError  If the user requirements are inconsistent. */
  92 bool decideWhetherToUseGpusForNonbondedWithThreadMpi(TaskTarget              nonbondedTarget,
  93                                                      const std::vector<int> &gpuIdsToUse,
  94                                                      const std::vector<int> &userGpuTaskAssignment,
  95                                                      EmulateGpuNonbonded     emulateGpuNonbonded,
  96                                                      bool                    buildSupportsNonbondedOnGpu,
  97                                                      bool                    nonbondedOnGpuIsUseful,
  98                                                      int                     numRanksPerSimulation);
  99
 100 /*! \brief Decide whether this thread-MPI simulation will run
 101  * PME tasks on GPUs.
 102  *
 103  * The number of GPU tasks and devices influences both the choice of
 104  * the number of ranks, and checks upon any such choice made by the
 105  * user. So we need to consider this before any automated choice of
 106  * the number of thread-MPI ranks.
 107  *
 108  * \param[in]  useGpuForNonbonded        Whether GPUs will be used for nonbonded interactions.
 109  * \param[in]  pmeTarget                 The user's choice for mdrun -pme for where to assign long-ranged PME nonbonded interaction tasks.
 110  * \param[in]  gpuIdsToUse               The compatible GPUs that the user permitted us to use.
 111  * \param[in]  userGpuTaskAssignment     The user-specified assignment of GPU tasks to device IDs.
 112  * \param[in]  hardwareInfo              Hardware information
 113  * \param[in]  inputrec                  The user input
 114  * \param[in]  mtop                      Global system topology
 115  * \param[in]  numRanksPerSimulation     The number of ranks in each simulation.
 116  * \param[in]  numPmeRanksPerSimulation  The number of PME ranks in each simulation.
 117  *
 118  * \returns    Whether the simulation will run PME tasks on GPUs.
 119  *
 120  * \throws     std::bad_alloc          If out of memory
 121  *             InconsistentInputError  If the user requirements are inconsistent. */
 122 bool decideWhetherToUseGpusForPmeWithThreadMpi(bool                    useGpuForNonbonded,
 123                                                TaskTarget              pmeTarget,
 124                                                const std::vector<int> &gpuIdsToUse,
 125                                                const std::vector<int> &userGpuTaskAssignment,
 126                                                const gmx_hw_info_t    &hardwareInfo,
 127                                                const t_inputrec       &inputrec,
 128                                                const gmx_mtop_t       &mtop,
 129                                                int                     numRanksPerSimulation,
 130                                                int                     numPmeRanksPerSimulation);
 131
 132 /*! \brief Decide whether the simulation will try to run nonbonded
 133  * tasks on GPUs.
 134  *
 135  * The final decision cannot be made until after the duty of the rank
 136  * is known. But we need to know if nonbonded will run on GPUs for
 137  * setting up DD (particularly rlist) and determining duty. If the
 138  * user requires GPUs for the tasks of that duty, then it will be an
 139  * error when none are found.
 140  *
 141  * With thread-MPI, calls have been made to
 142  * decideWhetherToUseGpusForNonbondedWithThreadMpi() and
 143  * decideWhetherToUseGpusForPmeWithThreadMpi() to help determine
 144  * the number of ranks and run some checks, but the final
 145  * decision is made in this routine, along with many more
 146  * consistency checks.
 147  *
 148  * \param[in]  nonbondedTarget             The user's choice for mdrun -nb for where to assign short-ranged nonbonded interaction tasks.
 149  * \param[in]  userGpuTaskAssignment       The user-specified assignment of GPU tasks to device IDs.
 150  * \param[in]  emulateGpuNonbonded         Whether we will emulate GPU calculation of nonbonded interactions.
 151  * \param[in]  buildSupportsNonbondedOnGpu Whether GROMACS was build with GPU support.
 152  * \param[in]  nonbondedOnGpuIsUseful      Whether computing nonbonded interactions on a GPU is useful for this calculation.
 153  * \param[in]  gpusWereDetected            Whether compatible GPUs were detected on any node.
 154  *
 155  * \returns    Whether the simulation will run nonbonded and PME tasks, respectively, on GPUs.
 156  *
 157  * \throws     std::bad_alloc          If out of memory
 158  *             InconsistentInputError  If the user requirements are inconsistent. */
 159 bool decideWhetherToUseGpusForNonbonded(TaskTarget              nonbondedTarget,
 160                                         const std::vector<int> &userGpuTaskAssignment,
 161                                         EmulateGpuNonbonded     emulateGpuNonbonded,
 162                                         bool                    buildSupportsNonbondedOnGpu,
 163                                         bool                    nonbondedOnGpuIsUseful,
 164                                         bool                    gpusWereDetected);
 165
 166 /*! \brief Decide whether the simulation will try to run tasks of
 167  * different types on GPUs.
 168  *
 169  * The final decision cannot be made until after the duty of the rank
 170  * is known. But we need to know if nonbonded will run on GPUs for
 171  * setting up DD (particularly rlist) and determining duty. If the
 172  * user requires GPUs for the tasks of that duty, then it will be an
 173  * error when none are found.
 174  *
 175  * With thread-MPI, calls have been made to
 176  * decideWhetherToUseGpusForNonbondedWithThreadMpi() and
 177  * decideWhetherToUseGpusForPmeWithThreadMpi() to help determine
 178  * the number of ranks and run some checks, but the final
 179  * decision is made in this routine, along with many more
 180  * consistency checks.
 181  *
 182  * \param[in]  useGpuForNonbonded        Whether GPUs will be used for nonbonded interactions.
 183  * \param[in]  pmeTarget                 The user's choice for mdrun -pme for where to assign long-ranged PME nonbonded interaction tasks.
 184  * \param[in]  userGpuTaskAssignment     The user-specified assignment of GPU tasks to device IDs.
 185  * \param[in]  hardwareInfo              Hardware information
 186  * \param[in]  inputrec                  The user input
 187  * \param[in]  mtop                      Global system topology
 188  * \param[in]  numRanksPerSimulation     The number of ranks in each simulation.
 189  * \param[in]  numPmeRanksPerSimulation  The number of PME ranks in each simulation.
 190  * \param[in]  gpusWereDetected          Whether compatible GPUs were detected on any node.
 191  *
 192  * \returns    Whether the simulation will run nonbonded and PME tasks, respectively, on GPUs.
 193  *
 194  * \throws     std::bad_alloc          If out of memory
 195  *             InconsistentInputError  If the user requirements are inconsistent. */
 196 bool decideWhetherToUseGpusForPme(bool                    useGpuForNonbonded,
 197                                   TaskTarget              pmeTarget,
 198                                   const std::vector<int> &userGpuTaskAssignment,
 199                                   const gmx_hw_info_t    &hardwareInfo,
 200                                   const t_inputrec       &inputrec,
 201                                   const gmx_mtop_t       &mtop,
 202                                   int                     numRanksPerSimulation,
 203                                   int                     numPmeRanksPerSimulation,
 204                                   bool                    gpusWereDetected);
 205
 206 /*! \brief Decide whether the simulation will try to run bonded tasks on GPUs.
 207  *
 208  * \param[in]  useGpuForNonbonded        Whether GPUs will be used for nonbonded interactions.
 209  * \param[in]  useGpuForPme              Whether GPUs will be used for PME interactions.
 210  * \param[in]  bondedTarget              The user's choice for mdrun -bonded for where to assign tasks.
 211  * \param[in]  canUseGpuForBonded        Whether the bonded interactions can run on a GPU
 212  * \param[in]  usingLJPme                Whether Vdw interactions use LJ-PME.
 213  * \param[in]  usingElecPmeOrEwald       Whether a PME or Ewald type method is used for electrostatics.
 214  * \param[in]  numPmeRanksPerSimulation  The number of PME ranks in each simulation, can be -1 for auto.
 215  * \param[in]  gpusWereDetected          Whether compatible GPUs were detected on any node.
 216  *
 217  * \returns    Whether the simulation will run bondeded tasks on GPUs.
 218  *
 219  * \throws     std::bad_alloc          If out of memory
 220  *             InconsistentInputError  If the user requirements are inconsistent. */
 221 bool decideWhetherToUseGpusForBonded(bool       useGpuForNonbonded,
 222                                      bool       useGpuForPme,
 223                                      TaskTarget bondedTarget,
 224                                      bool       canUseGpuForBonded,
 225                                      bool       usingLJPme,
 226                                      bool       usingElecPmeOrEwald,
 227                                      int        numPmeRanksPerSimulation,
 228                                      bool       gpusWereDetected);
 229
 230 }  // namespace gmx
 231
 232 #endif