src/gromacs/hardware/hw_info.h

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  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
  97
  98 /* The options for the thread affinity setting, default: auto */
  99 enum class ThreadAffinity
 100 {
 101     Select,
 102     Auto,
 103     On,
 104     Off,
 105     Count
 106 };
 107
 108 /*! \internal \brief Threading and GPU options, can be set automatically or by the user
 109  *
 110  * \todo During mdrunner(), if the user has left any of these values
 111  * at their defaults (which tends to mean "choose automatically"),
 112  * then those values are over-written with the result of such
 113  * automation. This creates problems for the subsequent code in
 114  * knowing what was done, why, and reporting correctly to the
 115  * user. Find a way to improve this.
 116  */
 117 struct gmx_hw_opt_t
 118 {
 119     //! Total number of threads requested (thread-MPI + OpenMP).
 120     int nthreads_tot = 0;
 121     //! Number of thread-MPI threads requested.
 122     int nthreads_tmpi = 0;
 123     //! Number of OpenMP threads requested.
 124     int nthreads_omp = 0;
 125     //! Number of OpenMP threads to use on PME_only ranks.
 126     int nthreads_omp_pme = 0;
 127     //! Thread affinity switch, see enum above.
 128     ThreadAffinity threadAffinity = ThreadAffinity::Select;
 129     //! Logical core pinning stride.
 130     int core_pinning_stride = 0;
 131     //! Logical core pinning offset.
 132     int core_pinning_offset = 0;
 133     //! Empty, or a string provided by the user declaring (unique) GPU IDs available for mdrun to use.
 134     std::string gpuIdsAvailable = "";
 135     //! Empty, or a string provided by the user mapping GPU tasks to devices.
 136     std::string userGpuTaskAssignment = "";
 137     //! Tells whether mdrun is free to choose the total number of threads (by choosing the number of OpenMP and/or thread-MPI threads).
 138     bool totNumThreadsIsAuto;
 139 };
 140
 141 #endif