src/gromacs/taskassignment/usergpuids.h

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
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   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
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  35 /*! \defgroup module_taskassignment Assigning simulation tasks to hardware (taskassignment)
  36  * \ingroup group_mdrun
  37  * \brief Provides code that manages assignment of simulation tasks to hardware.
  38  */
  39 /*! \libinternal
  40  * \file
  41  * \brief Declares routines for handling user-specified GPU IDs.
  42  *
  43  * \author Mark Abraham <mark.j.abraham@gmail.com>
  44  * \ingroup module_taskassignment
  45  * \inlibraryapi
  46  */
  47 #ifndef GMX_TASKASSIGNMENT_USERGPUIDS_H
  48 #define GMX_TASKASSIGNMENT_USERGPUIDS_H
  49
  50 #include <cstddef>
  51
  52 #include <string>
  53 #include <vector>
  54
  55 #include "gromacs/utility/arrayref.h"
  56
  57 struct gmx_gpu_info_t;
  58
  59 namespace gmx
  60 {
  61
  62 /*! \brief Parse a GPU ID specifier string into a container describing device IDs exposed to the run.
  63  *
  64  * \param[in]   gpuIdString  String like "013" or "0,1,3" typically
  65  *                           supplied by the user to mdrun -gpu_id.
  66  *                           Must contain only unique decimal digits, or only decimal
  67  *                           digits separated by comma delimiters. A terminal
  68  *                           comma is accceptable (and required to specify a
  69  *                           single ID that is larger than 9).
  70  *
  71  * \returns  A vector of unique GPU IDs.
  72  *
  73  * \throws   std::bad_alloc     If out of memory.
  74  *           InvalidInputError  If an invalid character is found (ie not a digit or ',') or if
  75  *                              identifiers are duplicated in the specifier list.
  76  */
  77 std::vector<int>
  78 parseUserGpuIdString(const std::string &gpuIdString);
  79
  80 /*! \brief Implement GPU ID selection by returning the available GPU
  81  * IDs that are compatible.
  82  *
  83  * If the string supplied by the user is empty, then return the IDs of
  84  * all compatible GPUs. Otherwise, check the user specified compatible
  85  * GPUs and return their IDs.
  86  *
  87  * \param[in]  gpuInfo                Information detected about GPUs
  88  * \param[in]  gpuIdsAvailableString  String like "013" or "0,1,3" typically
  89  *                                    supplied by the user to mdrun -gpu_id.
  90  *                                    Must contain only unique decimal digits, or only decimal
  91  *                                    digits separated by comma delimiters. A terminal
  92  *                                    comma is accceptable (and required to specify a
  93  *                                    single ID that is larger than 9).
  94  *
  95  * \returns  A vector of unique compatible GPU IDs.
  96  *
  97  * \throws   std::bad_alloc     If out of memory.
  98  *           InvalidInputError  If an invalid character is found (ie not a digit or ',') or if
  99  *                              identifiers are duplicated in the specifier list.
 100  *           InvalidInputError  If gpuIdsAvailableString specifies GPU IDs that are
 101  *                              not compatible.
 102  */
 103 std::vector<int> makeGpuIdsToUse(const gmx_gpu_info_t &gpuInfo,
 104                                  const std::string    &gpuIdsAvailableString);
 105
 106 /*! \brief Parse a GPU ID specifier string into a container describing device ID to task mapping.
 107  *
 108  * \param[in]   gpuIdString  String like "0011" or "0,0,1,1" typically
 109  *                           supplied by the user to mdrun -gputasks.
 110  *                           Must contain only decimal digits, or only decimal
 111  *                           digits separated by comma delimiters. A terminal
 112  *                           comma is accceptable (and required to specify a
 113  *                           single ID that is larger than 9).
 114  *
 115  * \returns  A vector of GPU IDs.
 116  *
 117  * \throws   std::bad_alloc     If out of memory.
 118  *           InvalidInputError  If an invalid character is found (ie not a digit or ',').
 119  */
 120 std::vector<int>
 121 parseUserTaskAssignmentString(const std::string &gpuIdString);
 122
 123
 124
 125 /*! \brief Make a vector containing \c numGpuTasks IDs of the IDs found in \c compatibleGpus.
 126  *
 127  * \throws  std::bad_alloc          If out of memory
 128  *
 129  * \returns A sorted vector of IDs of compatible vectors, whose
 130  * length matches that of the number of GPU tasks required.
 131  */
 132 std::vector<int>
 133 makeGpuIds(ArrayRef<const int> compatibleGpus,
 134            size_t              numGpuTasks);
 135
 136 /*! \brief Convert a container of GPU deviced IDs to a string that
 137  * can be used by gmx tune_pme as input to mdrun -gputasks.
 138  *
 139  * Produce a valid input for mdrun -gputasks that refers to the device
 140  * IDs in \c gpuIds but produces a mapping for \c
 141  * totalNumberOfTasks tasks. Note that gmx tune_pme does not
 142  * currently support filling mdrun -gputasks.
 143  *
 144  * \param[in]   gpuIds              Container of device IDs
 145  * \param[in]   totalNumberOfTasks  Total number of tasks for the output mapping produced by the returned string.
 146  *
 147  * \returns  A string that is suitable to pass to mdrun -gputasks.
 148  *
 149  * \throws   std::bad_alloc     If out of memory.
 150  */
 151 std::string
 152 makeGpuIdString(const std::vector<int> &gpuIds, int totalNumberOfTasks);
 153
 154 /*! \brief Check that all user-selected GPUs are compatible.
 155  *
 156  * Given the \c gpuIds and \c hardwareInfo, throw if
 157  * any selected GPUs is not compatible.
 158  *
 159  * The error is given with a suitable descriptive message, which will
 160  * have context if this check is done after the hardware detection
 161  * results have been reported to the user. However, note that only the
 162  * GPUs detected on the master rank are reported, because of the
 163  * existing limitations of that reporting.
 164  *
 165  * \todo Note that the selected GPUs can be different on each rank,
 166  * and the IDs of compatible GPUs can be different on each node, so
 167  * this routine ought to do communication to determine whether all
 168  * ranks are able to proceed. Currently this relies on the MPI runtime
 169  * to kill the other processes because GROMACS lacks the appropriate
 170  * infrastructure to do a good job of coordinating error messages and
 171  * behaviour across MPMD ranks and multiple simulations.
 172  *
 173  * \param[in]   gpu_info        Information detected about GPUs
 174  * \param[in]   compatibleGpus  Vector of GPUs that are compatible
 175  * \param[in]   gpuIds          The GPU IDs selected by the user.
 176  *
 177  * \throws  std::bad_alloc          If out of memory
 178  *          InconsistentInputError  If the assigned GPUs are not valid
 179  */
 180 void checkUserGpuIds(const gmx_gpu_info_t   &gpu_info,
 181                      const std::vector<int> &compatibleGpus,
 182                      const std::vector<int> &gpuIds);
 183
 184 }  // namespace gmx
 185
 186 #endif