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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;
67 PairlistSets(const PairlistParams &pairlistParams,
68 bool haveMultipleDomains,
69 int minimumIlistCountForGpuBalancing);
71 //! Construct the pairlist set for the given locality
72 void construct(gmx::InteractionLocality iLocality,
73 PairSearch *pairSearch,
74 nbnxn_atomdata_t *nbat,
79 //! Dispatches the dynamic pruning kernel for the given locality
80 void dispatchPruneKernel(gmx::InteractionLocality iLocality,
81 const nbnxn_atomdata_t *nbat,
82 const rvec *shift_vec);
84 //! Returns the pair list parameters
85 const PairlistParams ¶ms() const
90 //! Returns the number of steps performed with the current pair list
91 int numStepsWithPairlist(int64_t step) const
93 return static_cast<int>(step - outerListCreationStep_);
96 //! Returns whether step is a dynamic list pruning step, for CPU lists
97 bool isDynamicPruningStepCpu(int64_t step) const
99 return (params_.useDynamicPruning &&
100 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 &&
110 age < params_.lifetime &&
111 (params_.haveMultipleDomains || age % 2 == 0));
114 //! Changes the pair-list outer and inner radius
115 void changePairlistRadii(real rlistOuter,
118 params_.rlistOuter = rlistOuter;
119 params_.rlistInner = rlistInner;
122 //! Returns the pair-list set for the given locality
123 const PairlistSet &pairlistSet(gmx::InteractionLocality iLocality) const
125 if (iLocality == gmx::InteractionLocality::Local)
131 GMX_ASSERT(nonlocalSet_, "Need a non-local set when requesting access");
132 return *nonlocalSet_;
137 //! Returns the pair-list set for the given locality
138 PairlistSet &pairlistSet(gmx::InteractionLocality iLocality)
140 if (iLocality == gmx::InteractionLocality::Local)
146 GMX_ASSERT(nonlocalSet_, "Need a non-local set when requesting access");
147 return *nonlocalSet_;
151 //! Parameters for the search and list pruning setup
152 PairlistParams params_;
153 //! Pair list balancing parameter for use with GPU
154 int minimumIlistCountForGpuBalancing_;
155 //! Local pairlist set
156 std::unique_ptr<PairlistSet> localSet_;
157 //! Non-local pairlist set
158 std::unique_ptr<PairlistSet> nonlocalSet_;
159 //! MD step at with the outer lists in pairlistSets_ were created
160 int64_t outerListCreationStep_;