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39 * Declares the PairlistSet class
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.
45 * \author Berk Hess <hess@kth.se>
46 * \ingroup module_nbnxm
49 #ifndef GMX_NBNXM_PAIRLISTSET_H
50 #define GMX_NBNXM_PAIRLISTSET_H
52 #include "gromacs/math/vectypes.h"
53 #include "gromacs/nbnxm/nbnxm.h"
54 #include "gromacs/nbnxm/pairlist.h"
55 #include "gromacs/utility/basedefinitions.h"
56 #include "gromacs/utility/real.h"
60 struct PairlistParams;
61 struct PairsearchWork;
62 struct SearchCycleCounting;
71 * \brief An object that holds the local or non-local pairlists
76 //! Constructor: initializes the pairlist set as empty
77 PairlistSet(Nbnxm::InteractionLocality locality,
78 const PairlistParams &listParams);
82 //! Constructs the pairlists in the set using the coordinates in \p nbat
83 void constructPairlists(const Nbnxm::GridSet &gridSet,
84 gmx::ArrayRef<PairsearchWork> searchWork,
85 nbnxn_atomdata_t *nbat,
87 Nbnxm::KernelType kernelType,
88 int minimumIlistCountForGpuBalancing,
90 SearchCycleCounting *searchCycleCounting);
92 //! Dispatch the kernel for dynamic pairlist pruning
93 void dispatchPruneKernel(const nbnxn_atomdata_t *nbat,
94 const rvec *shift_vec,
95 Nbnxm::KernelType kernelType);
97 //! Returns the locality
98 Nbnxm::InteractionLocality locality() const
103 //! Returns the lists of CPU pairlists
104 gmx::ArrayRef<const NbnxnPairlistCpu> cpuLists() const
109 //! Returns a pointer to the GPU pairlist, nullptr when not present
110 const NbnxnPairlistGpu *gpuList() const
112 if (!gpuLists_.empty())
114 return &gpuLists_[0];
122 //! Returns the lists of free-energy pairlists, empty when nonbonded interactions are not perturbed
123 gmx::ArrayRef<t_nblist const * const> fepLists() const
129 //! The locality of the pairlist set
130 Nbnxm::InteractionLocality locality_;
131 //! List of pairlists in CPU layout
132 std::vector<NbnxnPairlistCpu> cpuLists_;
133 //! List of working list for rebalancing CPU lists
134 std::vector<NbnxnPairlistCpu> cpuListsWork_;
135 //! List of pairlists in GPU layout
136 std::vector<NbnxnPairlistGpu> gpuLists_;
137 //! Pairlist parameters describing setup and ranges
138 const PairlistParams ¶ms_;
139 //! Tells whether multiple lists get merged into one (the first) after creation
141 //! Tells whether the lists is of CPU type, otherwise GPU type
143 //! Lists for perturbed interactions in simple atom-atom layout
144 std::vector<t_nblist *> fepLists_;
147 /* Pair counts for flop counting */
148 //! Total number of atom pairs for LJ+Q kernel
150 //! Total number of atom pairs for LJ kernel
152 //! Total number of atom pairs for Q kernel