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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& params() const { return params_; }
87 //! Returns the number of steps performed with the current pair list
88 int numStepsWithPairlist(int64_t step) const
90 return static_cast<int>(step - outerListCreationStep_);
93 //! Returns whether step is a dynamic list pruning step, for CPU lists
94 bool isDynamicPruningStepCpu(int64_t step) const
96 return (params_.useDynamicPruning && numStepsWithPairlist(step) % params_.nstlistPrune == 0);
99 //! Returns whether step is a dynamic list pruning step, for GPU lists
100 bool isDynamicPruningStepGpu(int64_t step) const
102 const int age = numStepsWithPairlist(step);
104 return (params_.useDynamicPruning && age > 0 && age < params_.lifetime
105 && (params_.haveMultipleDomains || age % 2 == 0));
108 //! Changes the pair-list outer and inner radius
109 void changePairlistRadii(real rlistOuter, real rlistInner)
111 params_.rlistOuter = rlistOuter;
112 params_.rlistInner = rlistInner;
115 //! Returns the pair-list set for the given locality
116 const PairlistSet& pairlistSet(gmx::InteractionLocality iLocality) const
118 if (iLocality == gmx::InteractionLocality::Local)
124 GMX_ASSERT(nonlocalSet_, "Need a non-local set when requesting access");
125 return *nonlocalSet_;
130 //! Returns the pair-list set for the given locality
131 PairlistSet& pairlistSet(gmx::InteractionLocality iLocality)
133 if (iLocality == gmx::InteractionLocality::Local)
139 GMX_ASSERT(nonlocalSet_, "Need a non-local set when requesting access");
140 return *nonlocalSet_;
144 //! Parameters for the search and list pruning setup
145 PairlistParams params_;
146 //! Pair list balancing parameter for use with GPU
147 int minimumIlistCountForGpuBalancing_;
148 //! Local pairlist set
149 std::unique_ptr<PairlistSet> localSet_;
150 //! Non-local pairlist set
151 std::unique_ptr<PairlistSet> nonlocalSet_;
152 //! MD step at with the outer lists in pairlistSets_ were created
153 int64_t outerListCreationStep_;