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39 * Declares the PairlistType enum and PairlistParams class
41 * \author Berk Hess <hess@kth.se>
42 * \ingroup module_nbnxm
45 #ifndef GMX_NBNXM_PAIRLISTPARAMS_H
46 #define GMX_NBNXM_PAIRLISTPARAMS_H
50 #include "gromacs/mdtypes/locality.h"
51 #include "gromacs/utility/enumerationhelpers.h"
52 #include "gromacs/utility/real.h"
56 enum class KernelType;
59 //! The i-cluster size for CPU kernels, always 4 atoms
60 static constexpr int c_nbnxnCpuIClusterSize = 4;
62 //! The i- and j-cluster size for GPU lists, 8 atoms for CUDA, set at compile time for OpenCL
64 static constexpr int c_nbnxnGpuClusterSize = GMX_OPENCL_NB_CLUSTER_SIZE;
66 static constexpr int c_nbnxnGpuClusterSize = 4;
68 static constexpr int c_nbnxnGpuClusterSize = 8;
71 //! The number of clusters along Z in a pair-search grid cell for GPU lists
72 static constexpr int c_gpuNumClusterPerCellZ = 2;
73 //! The number of clusters along Y in a pair-search grid cell for GPU lists
74 static constexpr int c_gpuNumClusterPerCellY = 2;
75 //! The number of clusters along X in a pair-search grid cell for GPU lists
76 static constexpr int c_gpuNumClusterPerCellX = 2;
77 //! The number of clusters in a pair-search grid cell for GPU lists
78 static constexpr int c_gpuNumClusterPerCell =
79 c_gpuNumClusterPerCellZ * c_gpuNumClusterPerCellY * c_gpuNumClusterPerCellX;
82 /*! \brief The number of sub-parts used for data storage for a GPU cluster pair
84 * In CUDA the number of threads in a warp is 32 and we have cluster pairs
85 * of 8*8=64 atoms, so it's convenient to store data for cluster pair halves.
87 static constexpr int c_nbnxnGpuClusterpairSplit = 2;
89 //! The fixed size of the exclusion mask array for a half GPU cluster pair
90 static constexpr int c_nbnxnGpuExclSize =
91 c_nbnxnGpuClusterSize * c_nbnxnGpuClusterSize / c_nbnxnGpuClusterpairSplit;
93 //! The available pair list types
94 enum class PairlistType : int
103 //! Gives the i-cluster size for each pairlist type
104 static constexpr gmx::EnumerationArray<PairlistType, int> IClusterSizePerListType = {
105 { c_nbnxnCpuIClusterSize, c_nbnxnCpuIClusterSize, c_nbnxnCpuIClusterSize, c_nbnxnGpuClusterSize }
107 //! Gives the j-cluster size for each pairlist type
108 static constexpr gmx::EnumerationArray<PairlistType, int> JClusterSizePerListType = {
109 { 2, 4, 8, c_nbnxnGpuClusterSize }
111 //! True if given pairlist type is used on GPU, false if on CPU.
112 static constexpr gmx::EnumerationArray<PairlistType, bool> sc_isGpuPairListType = {
113 { false, false, false, true }
117 * \brief The setup for generating and pruning the nbnxn pair list.
119 * Without dynamic pruning rlistOuter=rlistInner.
121 struct PairlistParams
123 /*! \brief Constructor producing a struct with dynamic pruning disabled
125 PairlistParams(Nbnxm::KernelType kernelType, bool haveFep, real rlist, bool haveMultipleDomains);
127 //! The type of cluster-pair list
128 PairlistType pairlistType;
129 //! Tells whether we have perturbed interactions
131 //! Cut-off of the larger, outer pair-list
133 //! Cut-off of the smaller, inner pair-list
135 //! True when using DD with multiple domains
136 bool haveMultipleDomains;
137 //! Are we using dynamic pair-list pruning
138 bool useDynamicPruning;
139 //! The interval in steps for computing non-bonded interactions, =1 without MTS
141 //! Pair-list dynamic pruning interval
143 //! The number parts to divide the pair-list into for rolling pruning, a value of 1 gives no rolling pruning
144 int numRollingPruningParts;
145 //! Lifetime in steps of the pair-list