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39 * Declares the PairlistSets class
41 * This class holds the local and non-local pairlist sets.
43 * \author Berk Hess <hess@kth.se>
44 * \ingroup module_nbnxm
47 #ifndef GMX_NBNXM_PAIRLISTSETS_H
48 #define GMX_NBNXM_PAIRLISTSETS_H
52 #include "gromacs/mdtypes/locality.h"
54 #include "pairlistparams.h"
56 struct nbnxn_atomdata_t;
58 enum class PairlistType;
71 PairlistSets(const PairlistParams& pairlistParams,
72 bool haveMultipleDomains,
73 int minimumIlistCountForGpuBalancing);
75 //! Construct the pairlist set for the given locality
76 void construct(gmx::InteractionLocality iLocality,
77 PairSearch* pairSearch,
78 nbnxn_atomdata_t* nbat,
79 const gmx::ListOfLists<int>& exclusions,
83 //! Dispatches the dynamic pruning kernel for the given locality
84 void dispatchPruneKernel(gmx::InteractionLocality iLocality,
85 const nbnxn_atomdata_t* nbat,
86 const rvec* shift_vec);
88 //! Returns the pair list parameters
89 const PairlistParams& params() const { return params_; }
91 //! Returns the number of steps performed with the current pair list
92 int numStepsWithPairlist(int64_t step) const
94 return static_cast<int>(step - outerListCreationStep_);
97 //! Returns whether step is a dynamic list pruning step, for CPU lists
98 bool isDynamicPruningStepCpu(int64_t step) const
100 return (params_.useDynamicPruning && numStepsWithPairlist(step) % params_.nstlistPrune == 0);
103 //! Returns whether step is a dynamic list pruning step, for GPU lists
104 bool isDynamicPruningStepGpu(int64_t step) const
106 const int age = numStepsWithPairlist(step);
108 return (params_.useDynamicPruning && age > 0 && age < params_.lifetime
109 && (params_.haveMultipleDomains || age % 2 == 0));
112 //! Changes the pair-list outer and inner radius
113 void changePairlistRadii(real rlistOuter, real rlistInner)
115 params_.rlistOuter = rlistOuter;
116 params_.rlistInner = rlistInner;
119 //! Returns the pair-list set for the given locality
120 const PairlistSet& pairlistSet(gmx::InteractionLocality iLocality) const
122 if (iLocality == gmx::InteractionLocality::Local)
128 GMX_ASSERT(nonlocalSet_, "Need a non-local set when requesting access");
129 return *nonlocalSet_;
134 //! Returns the pair-list set for the given locality
135 PairlistSet& pairlistSet(gmx::InteractionLocality iLocality)
137 if (iLocality == gmx::InteractionLocality::Local)
143 GMX_ASSERT(nonlocalSet_, "Need a non-local set when requesting access");
144 return *nonlocalSet_;
148 //! Parameters for the search and list pruning setup
149 PairlistParams params_;
150 //! Pair list balancing parameter for use with GPU
151 int minimumIlistCountForGpuBalancing_;
152 //! Local pairlist set
153 std::unique_ptr<PairlistSet> localSet_;
154 //! Non-local pairlist set
155 std::unique_ptr<PairlistSet> nonlocalSet_;
156 //! MD step at with the outer lists in pairlistSets_ were created
157 int64_t outerListCreationStep_;