src/gromacs/domdec/options.h

   1 /*
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   4  * Copyright (c) 2018,2019, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
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  35 /*! \libinternal \file
  36  *
  37  * \brief This file declares command-line options for mdrun related to
  38  * domain decomposition.
  39  *
  40  * \author Berk Hess <hess@kth.se>
  41  * \inlibraryapi
  42  * \ingroup module_domdec
  43  */
  44
  45 #ifndef GMX_DOMDEC_OPTIONS_H
  46 #define GMX_DOMDEC_OPTIONS_H
  47
  48 #include <vector>
  49
  50 #include "gromacs/math/vectypes.h"
  51 #include "gromacs/utility/real.h"
  52
  53 namespace gmx
  54 {
  55
  56 /*! \brief The options for the domain decomposition MPI task ordering. */
  57 enum class DdRankOrder
  58 {
  59     select,     //!< First value (needed to cope with command-line parsing)
  60     interleave, //!< Interleave the PP and PME ranks
  61     pp_pme,     //!< First all PP ranks, all PME rank at the end
  62     cartesian,  //!< Use Cartesian communicators for PP, PME and PP-PME
  63     Count       //!< The number of options
  64 };
  65
  66 /*! \brief The options for the dynamic load balancing. */
  67 enum class DlbOption
  68 {
  69     select,           //!< First value (needed to cope with command-line parsing)
  70     turnOnWhenUseful, //!< Turn on DLB when we think it would improve performance
  71     no,               //!< Never turn on DLB
  72     yes,              //!< Turn on DLB from the start and keep it on
  73     Count             //!< The number of options
  74 };
  75
  76 /*! \libinternal \brief Structure containing all (command line) options for the domain decomposition */
  77 struct DomdecOptions
  78 {
  79     //! If true, check that all bonded interactions have been assigned to exactly one domain/rank.
  80     bool checkBondedInteractions = true;
  81     //! If true, don't communicate all atoms between the non-bonded cut-off and the larger bonded cut-off, but only those that have non-local bonded interactions. This significantly reduces the communication volume.
  82     bool useBondedCommunication = true;
  83     //! The domain decomposition grid cell count, 0 means let domdec choose based on the number of ranks.
  84     ivec numCells = { 0 };
  85     //! The number of separate PME ranks requested, -1 = auto.
  86     int numPmeRanks = -1;
  87     //! Ordering of the PP and PME ranks, values from enum above.
  88     DdRankOrder rankOrder = DdRankOrder::interleave;
  89     //! The minimum communication range, used for extended the communication range for bonded interactions (nm).
  90     real minimumCommunicationRange = 0;
  91     //! Communication range for atom involved in constraints (P-LINCS) (nm).
  92     real constraintCommunicationRange = 0;
  93     //! Dynamic load balancing option, values from enum above.
  94     DlbOption dlbOption = DlbOption::turnOnWhenUseful;
  95     /*! \brief Fraction in (0,1) by whose reciprocal the initial
  96      * DD cell size will be increased in order to provide a margin
  97      * in which dynamic load balancing can act, while preserving
  98      * the minimum cell size. */
  99     real dlbScaling = 0.8;
 100     //! String containing a vector of the relative sizes in the x direction of the corresponding DD cells.
 101     const char* cellSizeX = nullptr;
 102     //! String containing a vector of the relative sizes in the y direction of the corresponding DD cells.
 103     const char* cellSizeY = nullptr;
 104     //! String containing a vector of the relative sizes in the z direction of the corresponding DD cells.
 105     const char* cellSizeZ = nullptr;
 106 };
 107
 108 } // namespace gmx
 109
 110 #endif