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Check out http://www.gromacs.org. 35 */ 36 #ifndef GMX_HARDWARE_HWINFO_H 37 #define GMX_HARDWARE_HWINFO_H 38 39 #include <memory> 40 #include <string> 41 #include <vector> 42 43 #include "gromacs/hardware/device_management.h" 44 #include "gromacs/utility/basedefinitions.h" 45 46 namespace gmx 47 { 48 class CpuInfo; 49 class HardwareTopology; 50 } // namespace gmx 51 struct DeviceInformation; 52 53 /* Hardware information structure with CPU and GPU information. 54 * It is initialized by gmx_detect_hardware(). 55 * NOTE: this structure may only contain structures that are 56 * valid over the whole process (i.e. must be able to 57 * be shared among all threads) */ 58 struct gmx_hw_info_t 59 { 60 gmx_hw_info_t(std::unique_ptr<gmx::CpuInfo> cpuInfo, 61 std::unique_ptr<gmx::HardwareTopology> hardwareTopology); 62 ~gmx_hw_info_t(); 63 64 /* Data for our local physical node */ 65 66 /*! \brief Number of hardware threads available. 67 * 68 * This number is based on the number of CPUs reported as 69 * available by the OS at the time of detection. */ 70 int nthreads_hw_avail; 71 72 73 std::unique_ptr<gmx::CpuInfo> cpuInfo; /* Information about CPU capabilities */ 74 std::unique_ptr<gmx::HardwareTopology> hardwareTopology; /* Information about hardware topology */ 75 std::vector<std::unique_ptr<DeviceInformation>> deviceInfoList; /* Information about GPUs detected on this physical node */ 76 77 78 /* Data reduced through MPI over all physical nodes */ 79 int nphysicalnode; /* Number of physical nodes */ 80 int ncore_tot; /* Sum of #cores over all nodes, can be 0 */ 81 int ncore_min; /* Min #cores over all nodes */ 82 int ncore_max; /* Max #cores over all nodes */ 83 int nhwthread_tot; /* Sum of #hwthreads over all nodes */ 84 int nhwthread_min; /* Min #hwthreads over all nodes */ 85 int nhwthread_max; /* Max #hwthreads over all nodes */ 86 int ngpu_compatible_tot; /* Sum of #GPUs over all nodes */ 87 int ngpu_compatible_min; /* Min #GPUs over all nodes */ 88 int ngpu_compatible_max; /* Max #GPUs over all nodes */ 89 90 int simd_suggest_min; /* Highest SIMD instruction set supported by all ranks */ 91 int simd_suggest_max; /* Highest SIMD instruction set supported by at least one rank */ 92 93 gmx_bool bIdenticalGPUs; /* TRUE if all ranks have the same type(s) and order of GPUs */ 94 bool haveAmdZen1Cpu; /* TRUE when at least one CPU in any of the nodes is AMD Zen of the first generation */ 95 96 //! Container of warning strings to log later when that is possible. 97 std::vector<std::string> hardwareDetectionWarnings_; 98 }; 99 100 101 /* The options for the thread affinity setting, default: auto */ 102 enum class ThreadAffinity 103 { 104 Select, 105 Auto, 106 On, 107 Off, 108 Count 109 }; 110 111 /*! \internal \brief Threading and GPU options, can be set automatically or by the user 112 * 113 * \todo During mdrunner(), if the user has left any of these values 114 * at their defaults (which tends to mean "choose automatically"), 115 * then those values are over-written with the result of such 116 * automation. This creates problems for the subsequent code in 117 * knowing what was done, why, and reporting correctly to the 118 * user. Find a way to improve this. 119 */ 120 struct gmx_hw_opt_t 121 { 122 //! Total number of threads requested (thread-MPI + OpenMP). 123 int nthreads_tot = 0; 124 //! Number of thread-MPI threads requested. 125 int nthreads_tmpi = 0; 126 //! Number of OpenMP threads requested. 127 int nthreads_omp = 0; 128 //! Number of OpenMP threads to use on PME_only ranks. 129 int nthreads_omp_pme = 0; 130 //! Thread affinity switch, see enum above. 131 ThreadAffinity threadAffinity = ThreadAffinity::Select; 132 //! Logical core pinning stride. 133 int core_pinning_stride = 0; 134 //! Logical core pinning offset. 135 int core_pinning_offset = 0; 136 //! Empty, or a string provided by the user declaring (unique) GPU IDs available for mdrun to use. 137 std::string gpuIdsAvailable = ""; 138 //! Empty, or a string provided by the user mapping GPU tasks to devices. 139 std::string userGpuTaskAssignment = ""; 140 //! Tells whether mdrun is free to choose the total number of threads (by choosing the number of OpenMP and/or thread-MPI threads). 141 bool totNumThreadsIsAuto; 142 }; 143 144 #endif 145