src/gromacs/nbnxm/pairsearch.cpp

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
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   4  * Copyright (c) 2019,2020, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
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  35
  36 /*! \internal \file
  37  * \brief
  38  * Implements the PairSearch class
  39  *
  40  * \author Berk Hess <hess@kth.se>
  41  * \ingroup module_nbnxm
  42  */
  43
  44 #include "gmxpre.h"
  45
  46 #include "pairsearch.h"
  47
  48 #include "gromacs/mdtypes/nblist.h"
  49 #include "gromacs/utility/smalloc.h"
  50
  51 #include "pairlist.h"
  52
  53
  54 void SearchCycleCounting::printCycles(FILE* fp, gmx::ArrayRef<const PairsearchWork> work) const
  55 {
  56     fprintf(fp, "\n");
  57     fprintf(fp, "ns %4d grid %4.1f search %4.1f", cc_[enbsCCgrid].count(),
  58             cc_[enbsCCgrid].averageMCycles(), cc_[enbsCCsearch].averageMCycles());
  59
  60     if (work.size() > 1)
  61     {
  62         if (cc_[enbsCCcombine].count() > 0)
  63         {
  64             fprintf(fp, " comb %5.2f", cc_[enbsCCcombine].averageMCycles());
  65         }
  66         fprintf(fp, " s. th");
  67         for (const PairsearchWork& workEntry : work)
  68         {
  69             fprintf(fp, " %4.1f", workEntry.cycleCounter.averageMCycles());
  70         }
  71     }
  72     fprintf(fp, "\n");
  73 }
  74
  75 /*! \brief Frees the contents of a legacy t_nblist struct */
  76 static void free_nblist(t_nblist* nl)
  77 {
  78     sfree(nl->iinr);
  79     sfree(nl->gid);
  80     sfree(nl->shift);
  81     sfree(nl->jindex);
  82     sfree(nl->jjnr);
  83     sfree(nl->excl_fep);
  84 }
  85
  86 #ifndef DOXYGEN
  87
  88 PairsearchWork::PairsearchWork() : cp0({ { 0 } }), ndistc(0), nbl_fep(new t_nblist), cp1({ { 0 } })
  89 {
  90     nbnxn_init_pairlist_fep(nbl_fep.get());
  91 }
  92
  93 #endif // !DOXYGEN
  94
  95 PairsearchWork::~PairsearchWork()
  96 {
  97     free_nblist(nbl_fep.get());
  98 }
  99
 100 PairSearch::PairSearch(const PbcType             pbcType,
 101                        const bool                doTestParticleInsertion,
 102                        const ivec*               numDDCells,
 103                        const gmx_domdec_zones_t* ddZones,
 104                        const PairlistType        pairlistType,
 105                        const bool                haveFep,
 106                        const int                 maxNumThreads,
 107                        gmx::PinningPolicy        pinningPolicy) :
 108     gridSet_(pbcType, doTestParticleInsertion, numDDCells, ddZones, pairlistType, haveFep, maxNumThreads, pinningPolicy),
 109     work_(maxNumThreads)
 110 {
 111     cycleCounting_.recordCycles_ = (getenv("GMX_NBNXN_CYCLE") != nullptr);
 112 }