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35 /*! \libinternal \file
37 * \brief This file declares functionality for checking whether
38 * local topologies describe all bonded interactions.
41 * \ingroup module_domdec
44 #ifndef GMX_DOMDEC_LOCALTOPOLOGYCHECKER_H
45 #define GMX_DOMDEC_LOCALTOPOLOGYCHECKER_H
49 #include "gromacs/math/vectypes.h"
52 struct gmx_localtop_t;
62 enum class DDBondedChecking : bool;
68 struct LocalTopologyChecker
71 /*! \brief Data to help check local topology construction
73 * Partitioning could incorrectly miss a bonded interaction.
74 * However, checking for that requires a global communication
75 * stage, which does not otherwise happen during partitioning. So,
76 * for performance, we do that alongside the first global energy
77 * reduction after a new DD is made. These variables handle
78 * whether the check happens, its input for this domain, output
79 * across all domains, and the expected value it should match. */
81 /*! \brief Number of bonded interactions found in the local
82 * topology for this domain. */
83 int numBondedInteractionsToReduce = 0;
84 /*! \brief Whether to check at the next global communication
85 * stage the total number of bonded interactions found.
87 * Cleared after that number is found. */
88 bool shouldCheckNumberOfBondedInteractions = false;
89 /*! \brief The total number of bonded interactions found in
90 * the local topology across all domains.
92 * Only has a value after reduction across all ranks, which is
93 * removed when it is again time to check after a new
95 std::optional<int> numBondedInteractionsOverAllDomains;
101 //! Set that the local topology should be checked via observables reduction
102 void scheduleCheckOfLocalTopology(gmx_domdec_t* dd, int numBondedInteractionsToReduce);
104 /*! \brief Return whether the total bonded interaction count across
105 * domains should be checked in observables reduction. */
106 bool shouldCheckNumberOfBondedInteractions(const gmx_domdec_t& dd);
108 //! Return the number of bonded interactions in this domain.
109 int numBondedInteractions(const gmx_domdec_t& dd);
111 /*! \brief Set total bonded interaction count across domains. */
112 void setNumberOfBondedInteractionsOverAllDomains(gmx_domdec_t* dd, int newValue);
114 /*! \brief Check whether bonded interactions are missing from the reverse topology
115 * produced by domain decomposition.
117 * Must only be called when DD is active.
119 * \param[in] mdlog Logger
120 * \param[in] cr Communication object
121 * \param[in] top_global Global topology for the error message
122 * \param[in] top_local Local topology for the error message
123 * \param[in] x Position vector for the error message
124 * \param[in] box Box matrix for the error message
126 void checkNumberOfBondedInteractions(const gmx::MDLogger& mdlog,
128 const gmx_mtop_t& top_global,
129 const gmx_localtop_t* top_local,
130 gmx::ArrayRef<const gmx::RVec> x,