src/gromacs/nbnxm/pairlistset.h

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  35
  36 /*! \internal \file
  37  *
  38  * \brief
  39  * Declares the PairlistSet class
  40  *
  41  * There is one PairlistSet object per locality. A PairlistSet
  42  * holds a list of CPU- or GPU-type pairlist objects, one for each thread,
  43  * as well as helper objects to construct each of those pairlists.
  44  *
  45  * \author Berk Hess <hess@kth.se>
  46  * \ingroup module_nbnxm
  47  */
  48
  49 #ifndef GMX_NBNXM_PAIRLISTSET_H
  50 #define GMX_NBNXM_PAIRLISTSET_H
  51
  52 #include <memory>
  53
  54 #include "gromacs/math/vectypes.h"
  55 #include "gromacs/nbnxm/pairlist.h"
  56 #include "gromacs/utility/basedefinitions.h"
  57 #include "gromacs/utility/real.h"
  58
  59 #include "locality.h"
  60
  61 struct nbnxn_atomdata_t;
  62 struct PairlistParams;
  63 struct PairsearchWork;
  64 struct SearchCycleCounting;
  65 struct t_blocka;
  66 struct t_nrnb;
  67
  68 namespace Nbnxm
  69 {
  70 class GridSet;
  71 }
  72
  73 /*! \internal
  74  * \brief An object that holds the local or non-local pairlists
  75  */
  76 class PairlistSet
  77 {
  78     public:
  79         //! Constructor: initializes the pairlist set as empty
  80         PairlistSet(Nbnxm::InteractionLocality  locality,
  81                     const PairlistParams       &listParams);
  82
  83         ~PairlistSet();
  84
  85         //! Constructs the pairlists in the set using the coordinates in \p nbat
  86         void constructPairlists(const Nbnxm::GridSet          &gridSet,
  87                                 gmx::ArrayRef<PairsearchWork>  searchWork,
  88                                 nbnxn_atomdata_t              *nbat,
  89                                 const t_blocka                *excl,
  90                                 int                            minimumIlistCountForGpuBalancing,
  91                                 t_nrnb                        *nrnb,
  92                                 SearchCycleCounting           *searchCycleCounting);
  93
  94         //! Dispatch the kernel for dynamic pairlist pruning
  95         void dispatchPruneKernel(const nbnxn_atomdata_t *nbat,
  96                                  const rvec             *shift_vec);
  97
  98         //! Returns the locality
  99         Nbnxm::InteractionLocality locality() const
 100         {
 101             return locality_;
 102         }
 103
 104         //! Returns the lists of CPU pairlists
 105         gmx::ArrayRef<const NbnxnPairlistCpu> cpuLists() const
 106         {
 107             return cpuLists_;
 108         }
 109
 110         //! Returns a pointer to the GPU pairlist, nullptr when not present
 111         const NbnxnPairlistGpu *gpuList() const
 112         {
 113             if (!gpuLists_.empty())
 114             {
 115                 return &gpuLists_[0];
 116             }
 117             else
 118             {
 119                 return nullptr;
 120             }
 121         }
 122
 123         //! Returns the lists of free-energy pairlists, empty when nonbonded interactions are not perturbed
 124         gmx::ArrayRef < const std::unique_ptr < t_nblist>> fepLists() const
 125         {
 126             return fepLists_;
 127         }
 128
 129     private:
 130         //! The locality of the pairlist set
 131         Nbnxm::InteractionLocality     locality_;
 132         //! List of pairlists in CPU layout
 133         std::vector<NbnxnPairlistCpu>  cpuLists_;
 134         //! List of working list for rebalancing CPU lists
 135         std::vector<NbnxnPairlistCpu>  cpuListsWork_;
 136         //! List of pairlists in GPU layout
 137         std::vector<NbnxnPairlistGpu>  gpuLists_;
 138         //! Pairlist parameters describing setup and ranges
 139         const PairlistParams          &params_;
 140         //! Tells whether multiple lists get merged into one (the first) after creation
 141         bool                           combineLists_;
 142         //! Tells whether the lists is of CPU type, otherwise GPU type
 143         gmx_bool                       isCpuType_;
 144         //! Lists for perturbed interactions in simple atom-atom layout
 145         std::vector < std::unique_ptr < t_nblist>> fepLists_;
 146
 147     public:
 148         /* Pair counts for flop counting */
 149         //! Total number of atom pairs for LJ+Q kernel
 150         int natpair_ljq_;
 151         //! Total number of atom pairs for LJ kernel
 152         int natpair_lj_;
 153         //! Total number of atom pairs for Q kernel
 154         int natpair_q_;
 155 };
 156
 157 #endif