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39 #include "nbnxn_pairlist.h"
40 #include "nbnxn_cuda_types_ext.h"
47 /* Use SIMD accelerated nbnxn search and kernels */
48 #define GMX_NBNXN_SIMD
50 #ifdef GMX_X86_AVX_256
51 /* Note that setting this to 128 will also work with AVX-256, but slower */
52 #define GMX_NBNXN_SIMD_BITWIDTH 256
54 #define GMX_NBNXN_SIMD_BITWIDTH 128
57 /* The nbnxn SIMD 4xN and 2x(N+N) kernels can be added independently.
58 * Currently the 2xNN SIMD kernels only make sense with:
59 * 8-way SIMD: 4x4 setup, works with AVX-256 in single precision
60 * 16-way SIMD: 4x8 setup, not used, but most of the kernel code is there
62 #define GMX_NBNXN_SIMD_4XN
63 #if GMX_NBNXN_SIMD_BITWIDTH == 256 && !defined GMX_DOUBLE
64 #define GMX_NBNXN_SIMD_2XNN
70 /*! Nonbonded NxN kernel types: plain C, CPU SIMD, GPU CUDA, GPU emulation */
82 /*! Return a string indentifying the kernel type */
83 const char *lookup_nbnxn_kernel_name(int kernel_type);
86 ewaldexclTable, ewaldexclAnalytical
89 /* Atom locality indicator: local, non-local, all, used for calls to:
90 gridding, pair-search, force calculation, x/f buffer operations */
92 eatLocal = 0, eatNonlocal = 1, eatAll
95 #define LOCAL_A(x) ((x) == eatLocal)
96 #define NONLOCAL_A(x) ((x) == eatNonlocal)
97 #define LOCAL_OR_NONLOCAL_A(x) (LOCAL_A(x) || NONLOCAL_A(x))
99 /* Interaction locality indicator (used in pair-list search/calculations):
100 - local interactions require local atom data and affect local output only;
101 - non-local interactions require both local and non-local atom data and
102 affect both local- and non-local output. */
104 eintLocal = 0, eintNonlocal = 1
107 #define LOCAL_I(x) ((x) == eintLocal)
108 #define NONLOCAL_I(x) ((x) == eintNonlocal)
111 enbvClearFNo, enbvClearFYes
115 nbnxn_pairlist_set_t nbl_lists; /* pair list(s) */
116 nbnxn_atomdata_t *nbat; /* atom data */
117 int kernel_type; /* non-bonded kernel - see enum above */
118 int ewald_excl; /* Ewald exclusion - see enum above */
119 } nonbonded_verlet_group_t;
121 /* non-bonded data structure with Verlet-type cut-off */
123 nbnxn_search_t nbs; /* n vs n atom pair searching data */
124 int ngrp; /* number of interaction groups */
125 nonbonded_verlet_group_t grp[2]; /* local and non-local interaction group */
127 gmx_bool bUseGPU; /* TRUE when GPU acceleration is used */
128 nbnxn_cuda_ptr_t cu_nbv; /* pointer to CUDA nb verlet data */
129 int min_ci_balanced; /* pair list balancing parameter
130 used for the 8x8x8 CUDA kernels */
131 } nonbonded_verlet_t;
137 #endif /* NB_VERLET_H */