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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
53 #include "pairlistparams.h"
55 struct nbnxn_atomdata_t;
57 enum class PairlistType;
64 enum class KernelType;
71 PairlistSets(const PairlistParams &pairlistParams,
72 bool haveMultipleDomains,
73 int minimumIlistCountForGpuBalancing);
75 //! Construct the pairlist set for the given locality
76 void construct(Nbnxm::InteractionLocality iLocality,
77 PairSearch *pairSearch,
78 nbnxn_atomdata_t *nbat,
80 Nbnxm::KernelType kernelbType,
84 //! Dispatches the dynamic pruning kernel for the given locality
85 void dispatchPruneKernel(Nbnxm::InteractionLocality iLocality,
86 const nbnxn_atomdata_t *nbat,
87 const rvec *shift_vec,
88 Nbnxm::KernelType kernelType);
90 //! Returns the pair list parameters
91 const PairlistParams ¶ms() const
96 //! Returns the number of steps performed with the current pair list
97 int numStepsWithPairlist(int64_t step) const
99 return step - outerListCreationStep_;
102 //! Returns whether step is a dynamic list pruning step, for CPU lists
103 bool isDynamicPruningStepCpu(int64_t step) const
105 return (params_.useDynamicPruning &&
106 numStepsWithPairlist(step) % params_.nstlistPrune == 0);
109 //! Returns whether step is a dynamic list pruning step, for GPU lists
110 bool isDynamicPruningStepGpu(int64_t step) const
112 const int age = numStepsWithPairlist(step);
114 return (params_.useDynamicPruning &&
116 age < params_.lifetime &&
117 (params_.haveMultipleDomains || age % 2 == 0));
120 //! Changes the pair-list outer and inner radius
121 void changePairlistRadii(real rlistOuter,
124 params_.rlistOuter = rlistOuter;
125 params_.rlistInner = rlistInner;
128 //! Returns the pair-list set for the given locality
129 const PairlistSet &pairlistSet(Nbnxm::InteractionLocality iLocality) const
131 if (iLocality == Nbnxm::InteractionLocality::Local)
137 GMX_ASSERT(nonlocalSet_, "Need a non-local set when requesting access");
138 return *nonlocalSet_;
143 //! Returns the pair-list set for the given locality
144 PairlistSet &pairlistSet(Nbnxm::InteractionLocality iLocality)
146 if (iLocality == Nbnxm::InteractionLocality::Local)
152 GMX_ASSERT(nonlocalSet_, "Need a non-local set when requesting access");
153 return *nonlocalSet_;
157 //! Parameters for the search and list pruning setup
158 PairlistParams params_;
159 //! Pair list balancing parameter for use with GPU
160 int minimumIlistCountForGpuBalancing_;
161 //! Local pairlist set
162 std::unique_ptr<PairlistSet> localSet_;
163 //! Non-local pairlist set
164 std::unique_ptr<PairlistSet> nonlocalSet_;
165 //! MD step at with the outer lists in pairlistSets_ were created
166 int64_t outerListCreationStep_;