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35 /*! \libinternal \file
37 * \brief This file declares functions for mdrun to call to make a new
38 * domain decomposition, and check it.
40 * \author Berk Hess <hess@kth.se>
42 * \ingroup module_domdec
45 #ifndef GMX_DOMDEC_PARTITION_H
46 #define GMX_DOMDEC_PARTITION_H
50 #include "gromacs/math/vectypes.h"
51 #include "gromacs/utility/real.h"
55 struct gmx_localtop_t;
74 class VirtualSitesHandler;
76 //! Check whether the DD grid has moved too far for correctness.
77 bool check_grid_jump(int64_t step, const gmx_domdec_t* dd, real cutoff, const gmx_ddbox_t* ddbox, bool bFatal);
79 /*! \brief Print statistics for domain decomposition communication */
80 void print_dd_statistics(const t_commrec* cr, const t_inputrec& inputrec, FILE* fplog);
82 /*! \brief Partition the system over the nodes.
84 * step is only used for printing error messages.
85 * If bMasterState==TRUE then state_global from the master node is used,
86 * else state_local is redistributed between the nodes.
87 * When f!=NULL, *f will be reallocated to the size of state_local.
89 * \param[in] fplog Pointer to the log file
90 * \param[in] mdlog MD file logger
91 * \param[in] step Current step
92 * \param[in] cr Communication record
93 * \param[in] bMasterState Is it a master state
94 * \param[in] nstglobalcomm Will globals be computed on this step
95 * \param[in] state_global Global state
96 * \param[in] top_global Global topology
97 * \param[in] inputrec Input record
98 * \param[in] imdSession IMD handle
99 * \param[in] pull_work Pulling data
100 * \param[in] state_local Local state
101 * \param[in] f Force buffer
102 * \param[in] mdAtoms MD atoms
103 * \param[in] top_local Local topology
104 * \param[in] fr Force record
105 * \param[in] vsite Virtual sites handler
106 * \param[in] constr Constraints
107 * \param[in] nrnb Cycle counters
108 * \param[in] wcycle Timers
109 * \param[in] bVerbose Be verbose
111 void dd_partition_system(FILE* fplog,
112 const gmx::MDLogger& mdlog,
117 t_state* state_global,
118 const gmx_mtop_t& top_global,
119 const t_inputrec& inputrec,
120 gmx::ImdSession* imdSession,
122 t_state* state_local,
123 gmx::ForceBuffers* f,
124 gmx::MDAtoms* mdAtoms,
125 gmx_localtop_t* top_local,
127 gmx::VirtualSitesHandler* vsite,
128 gmx::Constraints* constr,
130 gmx_wallcycle* wcycle,