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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
48 #include "gromacs/gpu_utils/hostallocator.h"
49 #include "gromacs/math/vectypes.h"
50 #include "gromacs/utility/basedefinitions.h"
51 #include "gromacs/utility/real.h"
55 struct gmx_localtop_t;
74 //! Check whether the DD grid has moved too far for correctness.
75 bool check_grid_jump(int64_t step, const gmx_domdec_t* dd, real cutoff, const gmx_ddbox_t* ddbox, gmx_bool bFatal);
77 /*! \brief Print statistics for domain decomposition communication */
78 void print_dd_statistics(const t_commrec* cr, const t_inputrec* ir, FILE* fplog);
80 /*! \brief Partition the system over the nodes.
82 * step is only used for printing error messages.
83 * If bMasterState==TRUE then state_global from the master node is used,
84 * else state_local is redistributed between the nodes.
85 * When f!=NULL, *f will be reallocated to the size of state_local.
87 * \param[in] fplog Pointer to the log file
88 * \param[in] mdlog MD file logger
89 * \param[in] step Current step
90 * \param[in] cr Communication record
91 * \param[in] bMasterState Is it a master state
92 * \param[in] nstglobalcomm Will globals be computed on this step
93 * \param[in] state_global Global state
94 * \param[in] top_global Global topology
95 * \param[in] ir Input record
96 * \param[in] imdSession IMD handle
97 * \param[in] pull_work Pulling data
98 * \param[in] state_local Local state
99 * \param[in] f Force buffer
100 * \param[in] mdatoms MD atoms
101 * \param[in] top_local Local topology
102 * \param[in] fr Force record
103 * \param[in] vsite Virtual sites
104 * \param[in] constr Constraints
105 * \param[in] nrnb Cycle counters
106 * \param[in] wcycle Timers
107 * \param[in] bVerbose Be verbose
109 void dd_partition_system(FILE* fplog,
110 const gmx::MDLogger& mdlog,
113 gmx_bool bMasterState,
115 t_state* state_global,
116 const gmx_mtop_t& top_global,
117 const t_inputrec* ir,
118 gmx::ImdSession* imdSession,
120 t_state* state_local,
121 gmx::PaddedHostVector<gmx::RVec>* f,
122 gmx::MDAtoms* mdatoms,
123 gmx_localtop_t* top_local,
126 gmx::Constraints* constr,
128 gmx_wallcycle* wcycle,
131 /*! \brief Check whether bonded interactions are missing, if appropriate
133 * \param[in] mdlog Logger
134 * \param[in] cr Communication object
135 * \param[in] totalNumberOfBondedInteractions Result of the global reduction over the number of bonds treated in each domain
136 * \param[in] top_global Global topology for the error message
137 * \param[in] top_local Local topology for the error message
138 * \param[in] x Position vector for the error message
139 * \param[in] box Box matrix for the error message
140 * \param[in,out] shouldCheckNumberOfBondedInteractions Whether we should do the check. Always set to false.
142 void checkNumberOfBondedInteractions(const gmx::MDLogger& mdlog,
144 int totalNumberOfBondedInteractions,
145 const gmx_mtop_t* top_global,
146 const gmx_localtop_t* top_local,
147 gmx::ArrayRef<const gmx::RVec> x,
149 bool* shouldCheckNumberOfBondedInteractions);