src/gromacs/domdec/partition.h

   1 /*
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   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 functions for mdrun to call to make a new
  38  * domain decomposition, and check it.
  39  *
  40  * \author Berk Hess <hess@kth.se>
  41  * \inlibraryapi
  42  * \ingroup module_domdec
  43  */
  44
  45 #ifndef GMX_DOMDEC_PARTITION_H
  46 #define GMX_DOMDEC_PARTITION_H
  47
  48 #include <cstdio>
  49
  50 #include "gromacs/math/vectypes.h"
  51 #include "gromacs/utility/basedefinitions.h"
  52 #include "gromacs/utility/real.h"
  53
  54 struct gmx_ddbox_t;
  55 struct gmx_domdec_t;
  56 struct gmx_localtop_t;
  57 struct gmx_mtop_t;
  58 struct gmx_wallcycle;
  59 struct pull_t;
  60 struct t_commrec;
  61 struct t_forcerec;
  62 struct t_inputrec;
  63 struct t_nrnb;
  64 class t_state;
  65
  66 namespace gmx
  67 {
  68 template<typename>
  69 class ArrayRef;
  70 class Constraints;
  71 class ForceBuffers;
  72 class ImdSession;
  73 class MDAtoms;
  74 class MDLogger;
  75 class VirtualSitesHandler;
  76 } // namespace gmx
  77
  78 //! Check whether the DD grid has moved too far for correctness.
  79 bool check_grid_jump(int64_t step, const gmx_domdec_t* dd, real cutoff, const gmx_ddbox_t* ddbox, gmx_bool bFatal);
  80
  81 /*! \brief Print statistics for domain decomposition communication */
  82 void print_dd_statistics(const t_commrec* cr, const t_inputrec* ir, FILE* fplog);
  83
  84 /*! \brief Partition the system over the nodes.
  85  *
  86  * step is only used for printing error messages.
  87  * If bMasterState==TRUE then state_global from the master node is used,
  88  * else state_local is redistributed between the nodes.
  89  * When f!=NULL, *f will be reallocated to the size of state_local.
  90  *
  91  * \param[in] fplog         Pointer to the log file
  92  * \param[in] mdlog         MD file logger
  93  * \param[in] step          Current step
  94  * \param[in] cr            Communication record
  95  * \param[in] bMasterState  Is it a master state
  96  * \param[in] nstglobalcomm Will globals be computed on this step
  97  * \param[in] state_global  Global state
  98  * \param[in] top_global    Global topology
  99  * \param[in] ir            Input record
 100  * \param[in] imdSession    IMD handle
 101  * \param[in] pull_work     Pulling data
 102  * \param[in] state_local   Local state
 103  * \param[in] f             Force buffer
 104  * \param[in] mdAtoms       MD atoms
 105  * \param[in] top_local     Local topology
 106  * \param[in] fr            Force record
 107  * \param[in] vsite         Virtual sites handler
 108  * \param[in] constr        Constraints
 109  * \param[in] nrnb          Cycle counters
 110  * \param[in] wcycle        Timers
 111  * \param[in] bVerbose      Be verbose
 112  */
 113 void dd_partition_system(FILE*                     fplog,
 114                          const gmx::MDLogger&      mdlog,
 115                          int64_t                   step,
 116                          const t_commrec*          cr,
 117                          gmx_bool                  bMasterState,
 118                          int                       nstglobalcomm,
 119                          t_state*                  state_global,
 120                          const gmx_mtop_t&         top_global,
 121                          const t_inputrec*         ir,
 122                          gmx::ImdSession*          imdSession,
 123                          pull_t*                   pull_work,
 124                          t_state*                  state_local,
 125                          gmx::ForceBuffers*        f,
 126                          gmx::MDAtoms*             mdAtoms,
 127                          gmx_localtop_t*           top_local,
 128                          t_forcerec*               fr,
 129                          gmx::VirtualSitesHandler* vsite,
 130                          gmx::Constraints*         constr,
 131                          t_nrnb*                   nrnb,
 132                          gmx_wallcycle*            wcycle,
 133                          gmx_bool                  bVerbose);
 134
 135 /*! \brief Check whether bonded interactions are missing, if appropriate
 136  *
 137  * \param[in]    mdlog                                  Logger
 138  * \param[in]    cr                                     Communication object
 139  * \param[in]    totalNumberOfBondedInteractions        Result of the global reduction over the number of bonds treated in each domain
 140  * \param[in]    top_global                             Global topology for the error message
 141  * \param[in]    top_local                              Local topology for the error message
 142  * \param[in]    x                                      Position vector for the error message
 143  * \param[in]    box                                    Box matrix for the error message
 144  * \param[in,out] shouldCheckNumberOfBondedInteractions Whether we should do the check. Always set to false.
 145  */
 146 void checkNumberOfBondedInteractions(const gmx::MDLogger&           mdlog,
 147                                      t_commrec*                     cr,
 148                                      int                            totalNumberOfBondedInteractions,
 149                                      const gmx_mtop_t*              top_global,
 150                                      const gmx_localtop_t*          top_local,
 151                                      gmx::ArrayRef<const gmx::RVec> x,
 152                                      const matrix                   box,
 153                                      bool* shouldCheckNumberOfBondedInteractions);
 154
 155 #endif