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36 #ifndef GMX_NBNXM_NBNXM_GEOMETRY_H
37 #define GMX_NBNXM_NBNXM_GEOMETRY_H
39 #include "gromacs/math/vectypes.h"
40 #include "gromacs/nbnxm/nbnxm.h"
41 #include "gromacs/simd/simd.h"
42 #include "gromacs/utility/fatalerror.h"
47 /* Returns the base-2 log of n.
48 * Generates a fatal error when n is not an integer power of 2.
50 static inline int get_2log(int n)
55 while ((1 << log2) < n)
61 gmx_fatal(FARGS, "nbnxn na_c (%d) is not a power of 2", n);
70 /* The nbnxn i-cluster size in atoms for each nbnxn kernel type */
71 static constexpr gmx::EnumerationArray<KernelType, int> IClusterSizePerKernelType = {
72 { 0, c_nbnxnCpuIClusterSize, c_nbnxnCpuIClusterSize, c_nbnxnCpuIClusterSize,
73 c_nbnxnGpuClusterSize, c_nbnxnGpuClusterSize }
76 /* The nbnxn j-cluster size in atoms for each nbnxn kernel type */
77 static constexpr gmx::EnumerationArray<KernelType, int> JClusterSizePerKernelType = {
78 { 0, c_nbnxnCpuIClusterSize,
80 GMX_SIMD_REAL_WIDTH, GMX_SIMD_REAL_WIDTH / 2,
84 c_nbnxnGpuClusterSize, c_nbnxnGpuClusterSize }
87 /* Returns whether the pair-list corresponding to nb_kernel_type is simple */
88 static inline bool kernelTypeUsesSimplePairlist(const KernelType kernelType)
90 return (kernelType == KernelType::Cpu4x4_PlainC || kernelType == KernelType::Cpu4xN_Simd_4xN
91 || kernelType == KernelType::Cpu4xN_Simd_2xNN);
94 static inline bool kernelTypeIsSimd(const KernelType kernelType)
96 return (kernelType == KernelType::Cpu4xN_Simd_4xN || kernelType == KernelType::Cpu4xN_Simd_2xNN);
101 /* Returns the effective list radius of the pair-list
103 * Due to the cluster size the effective pair-list is longer than
104 * that of a simple atom pair-list. This function gives the extra distance.
106 * NOTE: If the i- and j-cluster sizes are identical and you know
107 * the physical dimensions of the clusters, use the next function
108 * for more accurate results
110 real nbnxn_get_rlist_effective_inc(int jClusterSize, real atomDensity);
112 /* Returns the effective list radius of the pair-list
114 * Due to the cluster size the effective pair-list is longer than
115 * that of a simple atom pair-list. This function gives the extra distance.
117 real nbnxn_get_rlist_effective_inc(int clusterSize, const gmx::RVec& averageClusterBoundingBox);