src/gromacs/nbnxm/pairsearch.cpp

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2019, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
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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/nbnxm/pairlist.h"
  49 #include "gromacs/utility/smalloc.h"
  50
  51
  52 void SearchCycleCounting::printCycles(FILE                               *fp,
  53                                       gmx::ArrayRef<const PairsearchWork> work) const
  54 {
  55     fprintf(fp, "\n");
  56     fprintf(fp, "ns %4d grid %4.1f search %4.1f",
  57             cc_[enbsCCgrid].count(),
  58             cc_[enbsCCgrid].averageMCycles(),
  59             cc_[enbsCCsearch].averageMCycles());
  60
  61     if (work.size() > 1)
  62     {
  63         if (cc_[enbsCCcombine].count() > 0)
  64         {
  65             fprintf(fp, " comb %5.2f",
  66                     cc_[enbsCCcombine].averageMCycles());
  67         }
  68         fprintf(fp, " s. th");
  69         for (const PairsearchWork &workEntry : work)
  70         {
  71             fprintf(fp, " %4.1f",
  72                     workEntry.cycleCounter.averageMCycles());
  73         }
  74     }
  75     fprintf(fp, "\n");
  76 }
  77
  78 /*! \brief Frees the contents of a legacy t_nblist struct */
  79 static void free_nblist(t_nblist *nl)
  80 {
  81     sfree(nl->iinr);
  82     sfree(nl->gid);
  83     sfree(nl->shift);
  84     sfree(nl->jindex);
  85     sfree(nl->jjnr);
  86     sfree(nl->excl_fep);
  87 }
  88
  89 #ifndef DOXYGEN
  90
  91 PairsearchWork::PairsearchWork() :
  92     cp0({{0}}
  93         ),
  94     buffer_flags({0, nullptr, 0}),
  95     ndistc(0),
  96     nbl_fep(new t_nblist),
  97     cp1({{0}})
  98 {
  99     nbnxn_init_pairlist_fep(nbl_fep.get());
 100 }
 101
 102 #endif // !DOXYGEN
 103
 104 PairsearchWork::~PairsearchWork()
 105 {
 106     sfree(buffer_flags.flag);
 107
 108     free_nblist(nbl_fep.get());
 109 }
 110
 111 PairSearch::PairSearch(const int                 ePBC,
 112                        const ivec               *numDDCells,
 113                        const gmx_domdec_zones_t *ddZones,
 114                        const PairlistType        pairlistType,
 115                        const bool                haveFep,
 116                        const int                 maxNumThreads,
 117                        gmx::PinningPolicy        pinningPolicy) :
 118     gridSet_(ePBC, numDDCells, ddZones, pairlistType, haveFep, maxNumThreads, pinningPolicy),
 119     work_(maxNumThreads)
 120 {
 121     cycleCounting_.recordCycles_ = (getenv("GMX_NBNXN_CYCLE") != nullptr);
 122 }