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38 * Implements the PairSearch class
40 * \author Berk Hess <hess@kth.se>
41 * \ingroup module_nbnxm
46 #include "pairsearch.h"
48 #include "gromacs/utility/smalloc.h"
53 void SearchCycleCounting::printCycles(FILE* fp, gmx::ArrayRef<const PairsearchWork> work) const
56 fprintf(fp, "ns %4d grid %4.1f search %4.1f", cc_[enbsCCgrid].count(),
57 cc_[enbsCCgrid].averageMCycles(), cc_[enbsCCsearch].averageMCycles());
61 if (cc_[enbsCCcombine].count() > 0)
63 fprintf(fp, " comb %5.2f", cc_[enbsCCcombine].averageMCycles());
65 fprintf(fp, " s. th");
66 for (const PairsearchWork& workEntry : work)
68 fprintf(fp, " %4.1f", workEntry.cycleCounter.averageMCycles());
74 /*! \brief Frees the contents of a legacy t_nblist struct */
75 static void free_nblist(t_nblist* nl)
87 PairsearchWork::PairsearchWork() :
89 buffer_flags({ 0, nullptr, 0 }),
91 nbl_fep(new t_nblist),
94 nbnxn_init_pairlist_fep(nbl_fep.get());
99 PairsearchWork::~PairsearchWork()
101 sfree(buffer_flags.flag);
103 free_nblist(nbl_fep.get());
106 PairSearch::PairSearch(const int ePBC,
107 const bool doTestParticleInsertion,
108 const ivec* numDDCells,
109 const gmx_domdec_zones_t* ddZones,
110 const PairlistType pairlistType,
112 const int maxNumThreads,
113 gmx::PinningPolicy pinningPolicy) :
114 gridSet_(ePBC, doTestParticleInsertion, numDDCells, ddZones, pairlistType, haveFep, maxNumThreads, pinningPolicy),
117 cycleCounting_.recordCycles_ = (getenv("GMX_NBNXN_CYCLE") != nullptr);