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42 #include "nbnxn_pairlist.h"
43 #include "nbnxn_cuda_types_ext.h"
50 /* Use SIMD accelerated nbnxn search and kernels */
51 #define GMX_NBNXN_SIMD
53 /* Uncomment the next line to use, slower, 128-bit SIMD with AVX-256 */
54 /* #define GMX_NBNXN_HALF_WIDTH_SIMD */
56 #if defined GMX_X86_AVX_256 && !defined GMX_NBNXN_HALF_WIDTH_SIMD
57 #define GMX_NBNXN_SIMD_BITWIDTH 256
59 #define GMX_NBNXN_SIMD_BITWIDTH 128
62 /* The nbnxn SIMD 4xN and 2x(N+N) kernels can be added independently.
63 * Currently the 2xNN SIMD kernels only make sense with:
64 * 8-way SIMD: 4x4 setup, works with AVX-256 in single precision
65 * 16-way SIMD: 4x8 setup, not used, but most of the kernel code is there
67 #define GMX_NBNXN_SIMD_4XN
68 #if GMX_NBNXN_SIMD_BITWIDTH == 256 && !defined GMX_DOUBLE
69 #define GMX_NBNXN_SIMD_2XNN
75 /*! Nonbonded NxN kernel types: plain C, CPU SIMD, GPU CUDA, GPU emulation */
87 /*! Return a string indentifying the kernel type */
88 const char *lookup_nbnxn_kernel_name(int kernel_type);
91 ewaldexclTable, ewaldexclAnalytical
94 /* Atom locality indicator: local, non-local, all, used for calls to:
95 gridding, pair-search, force calculation, x/f buffer operations */
97 eatLocal = 0, eatNonlocal = 1, eatAll
100 #define LOCAL_A(x) ((x) == eatLocal)
101 #define NONLOCAL_A(x) ((x) == eatNonlocal)
102 #define LOCAL_OR_NONLOCAL_A(x) (LOCAL_A(x) || NONLOCAL_A(x))
104 /* Interaction locality indicator (used in pair-list search/calculations):
105 - local interactions require local atom data and affect local output only;
106 - non-local interactions require both local and non-local atom data and
107 affect both local- and non-local output. */
109 eintLocal = 0, eintNonlocal = 1
112 #define LOCAL_I(x) ((x) == eintLocal)
113 #define NONLOCAL_I(x) ((x) == eintNonlocal)
116 enbvClearFNo, enbvClearFYes
120 nbnxn_pairlist_set_t nbl_lists; /* pair list(s) */
121 nbnxn_atomdata_t *nbat; /* atom data */
122 int kernel_type; /* non-bonded kernel - see enum above */
123 int ewald_excl; /* Ewald exclusion - see enum above */
124 } nonbonded_verlet_group_t;
126 /* non-bonded data structure with Verlet-type cut-off */
128 nbnxn_search_t nbs; /* n vs n atom pair searching data */
129 int ngrp; /* number of interaction groups */
130 nonbonded_verlet_group_t grp[2]; /* local and non-local interaction group */
132 gmx_bool bUseGPU; /* TRUE when GPU acceleration is used */
133 nbnxn_cuda_ptr_t cu_nbv; /* pointer to CUDA nb verlet data */
134 int min_ci_balanced; /* pair list balancing parameter
135 used for the 8x8x8 CUDA kernels */
136 } nonbonded_verlet_t;
142 #endif /* NB_VERLET_H */