1 /* 2 * This file is part of the GROMACS molecular simulation package. 3 * 4 * Copyright (c) 2015,2016,2017,2018,2019,2020, by the GROMACS development team, led by 5 * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl, 6 * and including many others, as listed in the AUTHORS file in the 7 * top-level source directory and at http://www.gromacs.org. 8 * 9 * GROMACS is free software; you can redistribute it and/or 10 * modify it under the terms of the GNU Lesser General Public License 11 * as published by the Free Software Foundation; either version 2.1 12 * of the License, or (at your option) any later version. 13 * 14 * GROMACS is distributed in the hope that it will be useful, 15 * but WITHOUT ANY WARRANTY; without even the implied warranty of 16 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU 17 * Lesser General Public License for more details. 18 * 19 * You should have received a copy of the GNU Lesser General Public 20 * License along with GROMACS; if not, see 21 * http://www.gnu.org/licenses, or write to the Free Software Foundation, 22 * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 23 * 24 * If you want to redistribute modifications to GROMACS, please 25 * consider that scientific software is very special. Version 26 * control is crucial - bugs must be traceable. We will be happy to 27 * consider code for inclusion in the official distribution, but 28 * derived work must not be called official GROMACS. Details are found 29 * in the README & COPYING files - if they are missing, get the 30 * official version at http://www.gromacs.org. 31 * 32 * To help us fund GROMACS development, we humbly ask that you cite 33 * the research papers on the package. Check out http://www.gromacs.org. 34 */ 35 /*! \libinternal \file 36 * \brief Declares utility functionality for dividing resources and 37 * checking for consistency and usefulness. 38 * 39 * \author Mark Abraham <mark.j.abraham@gmail.com> 40 * \ingroup module_taskassignment 41 * \inlibraryapi 42 */ 43 44 #ifndef GMX_TASKASSIGNMENT_RESOURCEDIVISION_H 45 #define GMX_TASKASSIGNMENT_RESOURCEDIVISION_H 46 47 #include <cstdio> 48 49 #include <vector> 50 51 #include "gromacs/ewald/pme.h" 52 #include "gromacs/utility/basedefinitions.h" 53 54 struct gmx_hw_info_t; 55 struct gmx_hw_opt_t; 56 struct gmx_mtop_t; 57 struct gmx_multisim_t; 58 struct t_commrec; 59 struct t_inputrec; 60 61 namespace gmx 62 { 63 class HardwareTopology; 64 class MDLogger; 65 class PhysicalNodeCommunicator; 66 } // namespace gmx 67 68 /*! \brief Return the number of threads to use for thread-MPI based on how many 69 * were requested, which algorithms we're using, 70 * and how many particles there are. 71 * At the point we have already called check_and_update_hw_opt. 72 * Thus all options should be internally consistent and consistent 73 * with the hardware, except that ntmpi could be larger than number of GPUs. 74 * If necessary, this function will modify hw_opt->nthreads_omp. 75 */ 76 int get_nthreads_mpi(const gmx_hw_info_t* hwinfo, 77 gmx_hw_opt_t* hw_opt, 78 int numDevicesToUse, 79 bool nonbondedOnGpu, 80 bool pmeOnGpu, 81 const t_inputrec* inputrec, 82 const gmx_mtop_t* mtop, 83 const gmx::MDLogger& mdlog, 84 bool doMembed); 85 86 /*! \brief Check if the number of OpenMP threads is within reasonable range 87 * considering the hardware used. This is a crude check, but mainly 88 * intended to catch cases where the user starts 1 MPI rank per hardware 89 * thread or 1 rank per physical node. 90 * With a sub-optimal setup a note is printed to fplog and stderr when 91 * bNtOmpSet==TRUE; with bNtOptOptionSet==FALSE a fatal error is issued. 92 * This function should be called after thread-MPI and OpenMP are set up. 93 */ 94 void check_resource_division_efficiency(const gmx_hw_info_t* hwinfo, 95 bool willUsePhysicalGpu, 96 gmx_bool bNtOmpOptionSet, 97 t_commrec* cr, 98 const gmx::MDLogger& mdlog); 99 100 /*! \brief Checks what our hardware options are based on how Gromacs was compiled 101 * and user-set options 102 * 103 * \param[in] mdlog Logger 104 * \param[in, out] hw_opt Hardware-related and threading options 105 * \param[in] isSimulationMasterRank 106 * \param[in] nPmeRanks Number of PME ranks 107 * \param[in] inputrec The input record, should point to a valid object when \p isSimulationMasterRank = true 108 * */ 109 void checkAndUpdateHardwareOptions(const gmx::MDLogger& mdlog, 110 gmx_hw_opt_t* hw_opt, 111 bool isSimulationMasterRank, 112 int nPmeRanks, 113 const t_inputrec* inputrec); 114 115 /*! \brief Check, and if necessary update, the number of OpenMP threads requested 116 * 117 * Should be called when we know the MPI rank count and PME run mode. 118 */ 119 void checkAndUpdateRequestedNumOpenmpThreads(gmx_hw_opt_t* hw_opt, 120 const gmx_hw_info_t& hwinfo, 121 const t_commrec* cr, 122 const gmx_multisim_t* ms, 123 int numRanksOnThisNode, 124 PmeRunMode pmeRunMode, 125 const gmx_mtop_t& mtop, 126 const t_inputrec& inputrec); 127 128 namespace gmx 129 { 130 131 /*! \brief Warns for oversubscribing the hardware threads, when that is the case 132 */ 133 void checkHardwareOversubscription(int numThreadsOnThisRank, 134 int rank, 135 const HardwareTopology& hwTop, 136 const PhysicalNodeCommunicator& comm, 137 const MDLogger& mdlog); 138 139 } // namespace gmx 140 141 #endif 142