src/gromacs/nbnxm/pairlistsets.h

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014,2015,2017 by the GROMACS development team.
   5  * Copyright (c) 2018,2019,2020, by the GROMACS development team, led by
   6  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   7  * and including many others, as listed in the AUTHORS file in the
   8  * top-level source directory and at http://www.gromacs.org.
   9  *
  10  * GROMACS is free software; you can redistribute it and/or
  11  * modify it under the terms of the GNU Lesser General Public License
  12  * as published by the Free Software Foundation; either version 2.1
  13  * of the License, or (at your option) any later version.
  14  *
  15  * GROMACS is distributed in the hope that it will be useful,
  16  * but WITHOUT ANY WARRANTY; without even the implied warranty of
  17  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
  18  * Lesser General Public License for more details.
  19  *
  20  * You should have received a copy of the GNU Lesser General Public
  21  * License along with GROMACS; if not, see
  22  * http://www.gnu.org/licenses, or write to the Free Software Foundation,
  23  * Inc., 51 Franklin Street, Fifth Floor, Boston, MA  02110-1301  USA.
  24  *
  25  * If you want to redistribute modifications to GROMACS, please
  26  * consider that scientific software is very special. Version
  27  * control is crucial - bugs must be traceable. We will be happy to
  28  * consider code for inclusion in the official distribution, but
  29  * derived work must not be called official GROMACS. Details are found
  30  * in the README & COPYING files - if they are missing, get the
  31  * official version at http://www.gromacs.org.
  32  *
  33  * To help us fund GROMACS development, we humbly ask that you cite
  34  * the research papers on the package. Check out http://www.gromacs.org.
  35  */
  36
  37 /*! \internal \file
  38  *
  39  * \brief
  40  * Declares the PairlistSets class
  41  *
  42  * This class holds the local and non-local pairlist sets.
  43  *
  44  * \author Berk Hess <hess@kth.se>
  45  * \ingroup module_nbnxm
  46  */
  47
  48 #ifndef GMX_NBNXM_PAIRLISTSETS_H
  49 #define GMX_NBNXM_PAIRLISTSETS_H
  50
  51 #include <memory>
  52
  53 #include "gromacs/mdtypes/locality.h"
  54
  55 #include "pairlistparams.h"
  56
  57 struct nbnxn_atomdata_t;
  58 class PairlistSet;
  59 enum class PairlistType;
  60 class PairSearch;
  61 struct t_nrnb;
  62
  63 namespace gmx
  64 {
  65 template<typename>
  66 class ListOfLists;
  67 }
  68
  69 //! Contains sets of pairlists \internal
  70 class PairlistSets
  71 {
  72 public:
  73     //! Constructor
  74     PairlistSets(const PairlistParams& pairlistParams,
  75                  bool                  haveMultipleDomains,
  76                  int                   minimumIlistCountForGpuBalancing);
  77
  78     //! Construct the pairlist set for the given locality
  79     void construct(gmx::InteractionLocality     iLocality,
  80                    PairSearch*                  pairSearch,
  81                    nbnxn_atomdata_t*            nbat,
  82                    const gmx::ListOfLists<int>& exclusions,
  83                    int64_t                      step,
  84                    t_nrnb*                      nrnb);
  85
  86     //! Dispatches the dynamic pruning kernel for the given locality
  87     void dispatchPruneKernel(gmx::InteractionLocality iLocality,
  88                              const nbnxn_atomdata_t*  nbat,
  89                              const rvec*              shift_vec);
  90
  91     //! Returns the pair list parameters
  92     const PairlistParams& params() const { return params_; }
  93
  94     //! Returns the number of steps performed with the current pair list
  95     int numStepsWithPairlist(int64_t step) const
  96     {
  97         return static_cast<int>(step - outerListCreationStep_);
  98     }
  99
 100     //! Returns whether step is a dynamic list pruning step, for CPU lists
 101     bool isDynamicPruningStepCpu(int64_t step) const
 102     {
 103         return (params_.useDynamicPruning && numStepsWithPairlist(step) % params_.nstlistPrune == 0);
 104     }
 105
 106     //! Returns whether step is a dynamic list pruning step, for GPU lists
 107     bool isDynamicPruningStepGpu(int64_t step) const
 108     {
 109         const int age = numStepsWithPairlist(step);
 110
 111         return (params_.useDynamicPruning && age > 0 && age < params_.lifetime
 112                 && step % params_.mtsFactor == 0
 113                 && (params_.haveMultipleDomains || age % (2 * params_.mtsFactor) == 0));
 114     }
 115
 116     //! Changes the pair-list outer and inner radius
 117     void changePairlistRadii(real rlistOuter, real rlistInner)
 118     {
 119         params_.rlistOuter = rlistOuter;
 120         params_.rlistInner = rlistInner;
 121     }
 122
 123     //! Returns the pair-list set for the given locality
 124     const PairlistSet& pairlistSet(gmx::InteractionLocality iLocality) const
 125     {
 126         if (iLocality == gmx::InteractionLocality::Local)
 127         {
 128             return *localSet_;
 129         }
 130         else
 131         {
 132             GMX_ASSERT(nonlocalSet_, "Need a non-local set when requesting access");
 133             return *nonlocalSet_;
 134         }
 135     }
 136
 137 private:
 138     //! Returns the pair-list set for the given locality
 139     PairlistSet& pairlistSet(gmx::InteractionLocality iLocality)
 140     {
 141         if (iLocality == gmx::InteractionLocality::Local)
 142         {
 143             return *localSet_;
 144         }
 145         else
 146         {
 147             GMX_ASSERT(nonlocalSet_, "Need a non-local set when requesting access");
 148             return *nonlocalSet_;
 149         }
 150     }
 151
 152     //! Parameters for the search and list pruning setup
 153     PairlistParams params_;
 154     //! Pair list balancing parameter for use with GPU
 155     int minimumIlistCountForGpuBalancing_;
 156     //! Local pairlist set
 157     std::unique_ptr<PairlistSet> localSet_;
 158     //! Non-local pairlist set
 159     std::unique_ptr<PairlistSet> nonlocalSet_;
 160     //! MD step at with the outer lists in pairlistSets_ were created
 161     int64_t outerListCreationStep_;
 162 };
 163
 164 #endif