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40 * Declares the PairlistSets class
42 * This class holds the local and non-local pairlist sets.
44 * \author Berk Hess <hess@kth.se>
45 * \ingroup module_nbnxm
48 #ifndef GMX_NBNXM_PAIRLISTSETS_H
49 #define GMX_NBNXM_PAIRLISTSETS_H
53 #include "gromacs/mdtypes/locality.h"
55 #include "pairlistparams.h"
57 struct nbnxn_atomdata_t
;
59 enum class PairlistType
;
72 PairlistSets(const PairlistParams
& pairlistParams
,
73 bool haveMultipleDomains
,
74 int minimumIlistCountForGpuBalancing
);
76 //! Construct the pairlist set for the given locality
77 void construct(gmx::InteractionLocality iLocality
,
78 PairSearch
* pairSearch
,
79 nbnxn_atomdata_t
* nbat
,
80 const gmx::ListOfLists
<int>& exclusions
,
84 //! Dispatches the dynamic pruning kernel for the given locality
85 void dispatchPruneKernel(gmx::InteractionLocality iLocality
,
86 const nbnxn_atomdata_t
* nbat
,
87 const rvec
* shift_vec
);
89 //! Returns the pair list parameters
90 const PairlistParams
& params() const { return params_
; }
92 //! Returns the number of steps performed with the current pair list
93 int numStepsWithPairlist(int64_t step
) const
95 return static_cast<int>(step
- outerListCreationStep_
);
98 //! Returns whether step is a dynamic list pruning step, for CPU lists
99 bool isDynamicPruningStepCpu(int64_t step
) const
101 return (params_
.useDynamicPruning
&& numStepsWithPairlist(step
) % params_
.nstlistPrune
== 0);
104 //! Returns whether step is a dynamic list pruning step, for GPU lists
105 bool isDynamicPruningStepGpu(int64_t step
) const
107 const int age
= numStepsWithPairlist(step
);
109 return (params_
.useDynamicPruning
&& age
> 0 && age
< params_
.lifetime
110 && (params_
.haveMultipleDomains
|| age
% 2 == 0));
113 //! Changes the pair-list outer and inner radius
114 void changePairlistRadii(real rlistOuter
, real rlistInner
)
116 params_
.rlistOuter
= rlistOuter
;
117 params_
.rlistInner
= rlistInner
;
120 //! Returns the pair-list set for the given locality
121 const PairlistSet
& pairlistSet(gmx::InteractionLocality iLocality
) const
123 if (iLocality
== gmx::InteractionLocality::Local
)
129 GMX_ASSERT(nonlocalSet_
, "Need a non-local set when requesting access");
130 return *nonlocalSet_
;
135 //! Returns the pair-list set for the given locality
136 PairlistSet
& pairlistSet(gmx::InteractionLocality iLocality
)
138 if (iLocality
== gmx::InteractionLocality::Local
)
144 GMX_ASSERT(nonlocalSet_
, "Need a non-local set when requesting access");
145 return *nonlocalSet_
;
149 //! Parameters for the search and list pruning setup
150 PairlistParams params_
;
151 //! Pair list balancing parameter for use with GPU
152 int minimumIlistCountForGpuBalancing_
;
153 //! Local pairlist set
154 std::unique_ptr
<PairlistSet
> localSet_
;
155 //! Non-local pairlist set
156 std::unique_ptr
<PairlistSet
> nonlocalSet_
;
157 //! MD step at with the outer lists in pairlistSets_ were created
158 int64_t outerListCreationStep_
;