src/gromacs/taskassignment/usergpuids.h

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
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   4  * Copyright (c) 2017, by the GROMACS development team, led by
   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 string into a container describing the task types and associated device IDs.
  63  *
  64  * \param[in]   gpuIdString  String like "013" or "0,1,3" typically
  65  *                           supplied by the user to mdrun -gpu_id or -gputasks.
  66  *                           Must contain only 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 GPU ID task mappings, like { 0, 1, 3 }
  72  *
  73  * \throws   std::bad_alloc     If out of memory.
  74  *           InvalidInputError  If an invalid character is found (ie not a digit or ',').
  75  */
  76 std::vector<int>
  77 parseUserGpuIds(const std::string &gpuIdString);
  78
  79 /*! \brief Make a vector containing \c numGpuTasks IDs of the IDs found in \c compatibleGpus.
  80  *
  81  * \throws  std::bad_alloc          If out of memory
  82  *
  83  * \returns A sorted vector of IDs of compatible vectors, whose
  84  * length matches that of the number of GPU tasks required.
  85  */
  86 std::vector<int>
  87 makeGpuIds(ArrayRef<const int> compatibleGpus,
  88            size_t              numGpuTasks);
  89
  90 /*! \brief Convert a container of GPU deviced IDs to a string that
  91  * can be used by gmx tune_pme as input to mdrun -gputasks.
  92  *
  93  * Produce a valid input for mdrun -gputasks that refers to the device
  94  * IDs in \c gpuIds but produces a mapping for \c
  95  * totalNumberOfTasks tasks. Note that gmx tune_pme does not
  96  * currently support filling mdrun -gputasks.
  97  *
  98  * \param[in]   gpuIds              Container of device IDs
  99  * \param[in]   totalNumberOfTasks  Total number of tasks for the output mapping produced by the returned string.
 100  *
 101  * \returns  A string that is suitable to pass to mdrun -gputasks.
 102  *
 103  * \throws   std::bad_alloc     If out of memory.
 104  */
 105 std::string
 106 makeGpuIdString(const std::vector<int> &gpuIds, int totalNumberOfTasks);
 107
 108 /*! \brief Check that all user-selected GPUs are compatible.
 109  *
 110  * Given the \c gpuIds and \c hardwareInfo, throw if
 111  * any selected GPUs is not compatible.
 112  *
 113  * The error is given with a suitable descriptive message, which will
 114  * have context if this check is done after the hardware detection
 115  * results have been reported to the user. However, note that only the
 116  * GPUs detected on the master rank are reported, because of the
 117  * existing limitations of that reporting.
 118  *
 119  * \todo Note that the selected GPUs can be different on each rank,
 120  * and the IDs of compatible GPUs can be different on each node, so
 121  * this routine ought to do communication to determine whether all
 122  * ranks are able to proceed. Currently this relies on the MPI runtime
 123  * to kill the other processes because GROMACS lacks the appropriate
 124  * infrastructure to do a good job of coordinating error messages and
 125  * behaviour across MPMD ranks and multiple simulations.
 126  *
 127  * \param[in]   gpu_info        Information detected about GPUs
 128  * \param[in]   compatibleGpus  Vector of GPUs that are compatible
 129  * \param[in]   gpuIds          The GPU IDs selected by the user.
 130  *
 131  * \throws  std::bad_alloc          If out of memory
 132  *          InconsistentInputError  If the assigned GPUs are not valid
 133  */
 134 void checkUserGpuIds(const gmx_gpu_info_t   &gpu_info,
 135                      const std::vector<int> &compatibleGpus,
 136                      const std::vector<int> &gpuIds);
 137
 138 } // namespace
 139
 140 #endif