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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
63 #if GMX_GPU == GMX_GPU_OPENCL
64 static constexpr int c_nbnxnGpuClusterSize = GMX_OPENCL_NB_CLUSTER_SIZE;
66 static constexpr int c_nbnxnGpuClusterSize = 8;
69 //! The number of clusters along Z in a pair-search grid cell for GPU lists
70 static constexpr int c_gpuNumClusterPerCellZ = 2;
71 //! The number of clusters along Y in a pair-search grid cell for GPU lists
72 static constexpr int c_gpuNumClusterPerCellY = 2;
73 //! The number of clusters along X in a pair-search grid cell for GPU lists
74 static constexpr int c_gpuNumClusterPerCellX = 2;
75 //! The number of clusters in a pair-search grid cell for GPU lists
76 static constexpr int c_gpuNumClusterPerCell = c_gpuNumClusterPerCellZ*c_gpuNumClusterPerCellY*c_gpuNumClusterPerCellX;
79 /*! \brief The number of sub-parts used for data storage for a GPU cluster pair
81 * In CUDA the number of threads in a warp is 32 and we have cluster pairs
82 * of 8*8=64 atoms, so it's convenient to store data for cluster pair halves.
84 static constexpr int c_nbnxnGpuClusterpairSplit = 2;
86 //! The fixed size of the exclusion mask array for a half GPU cluster pair
87 static constexpr int c_nbnxnGpuExclSize = c_nbnxnGpuClusterSize*c_nbnxnGpuClusterSize/c_nbnxnGpuClusterpairSplit;
89 //! The available pair list types
90 enum class PairlistType : int
99 //! Gives the i-cluster size for each pairlist type
100 static constexpr gmx::EnumerationArray<PairlistType, int> IClusterSizePerListType =
102 c_nbnxnCpuIClusterSize,
103 c_nbnxnCpuIClusterSize,
104 c_nbnxnCpuIClusterSize,
105 c_nbnxnGpuClusterSize
107 //! Gives the j-cluster size for each pairlist type
108 static constexpr gmx::EnumerationArray<PairlistType, int> JClusterSizePerListType =
113 c_nbnxnGpuClusterSize
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,
128 bool haveMultipleDomains);
130 PairlistType pairlistType; //!< The type of cluster-pair list
131 bool haveFep; //!< Tells whether we have perturbed interactions
132 real rlistOuter; //!< Cut-off of the larger, outer pair-list
133 real rlistInner; //!< Cut-off of the smaller, inner pair-list
134 bool haveMultipleDomains; //!< True when using DD with multiple domains
135 bool useDynamicPruning; //!< Are we using dynamic pair-list pruning
136 int nstlistPrune; //!< Pair-list dynamic pruning interval
137 int numRollingPruningParts; //!< The number parts to divide the pair-list into for rolling pruning, a value of 1 gives no rolling pruning
138 int lifetime; //!< Lifetime in steps of the pair-list