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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 /* Uncomment the next line to use, slower, 128-bit SIMD with AVX-256 */
51 /* #define GMX_NBNXN_HALF_WIDTH_SIMD */
53 #if defined GMX_X86_AVX_256 && !defined GMX_NBNXN_HALF_WIDTH_SIMD
54 #define GMX_NBNXN_SIMD_BITWIDTH 256
56 #define GMX_NBNXN_SIMD_BITWIDTH 128
59 /* The nbnxn SIMD 4xN and 2x(N+N) kernels can be added independently.
60 * Currently the 2xNN SIMD kernels only make sense with:
61 * 8-way SIMD: 4x4 setup, works with AVX-256 in single precision
62 * 16-way SIMD: 4x8 setup, not used, but most of the kernel code is there
64 #define GMX_NBNXN_SIMD_4XN
65 #if GMX_NBNXN_SIMD_BITWIDTH == 256 && !defined GMX_DOUBLE
66 #define GMX_NBNXN_SIMD_2XNN
72 /*! Nonbonded NxN kernel types: plain C, CPU SIMD, GPU CUDA, GPU emulation */
84 /*! Return a string indentifying the kernel type */
85 const char *lookup_nbnxn_kernel_name(int kernel_type);
88 ewaldexclTable, ewaldexclAnalytical
91 /* Atom locality indicator: local, non-local, all, used for calls to:
92 gridding, pair-search, force calculation, x/f buffer operations */
94 eatLocal = 0, eatNonlocal = 1, eatAll
97 #define LOCAL_A(x) ((x) == eatLocal)
98 #define NONLOCAL_A(x) ((x) == eatNonlocal)
99 #define LOCAL_OR_NONLOCAL_A(x) (LOCAL_A(x) || NONLOCAL_A(x))
101 /* Interaction locality indicator (used in pair-list search/calculations):
102 - local interactions require local atom data and affect local output only;
103 - non-local interactions require both local and non-local atom data and
104 affect both local- and non-local output. */
106 eintLocal = 0, eintNonlocal = 1
109 #define LOCAL_I(x) ((x) == eintLocal)
110 #define NONLOCAL_I(x) ((x) == eintNonlocal)
113 enbvClearFNo, enbvClearFYes
117 nbnxn_pairlist_set_t nbl_lists; /* pair list(s) */
118 nbnxn_atomdata_t *nbat; /* atom data */
119 int kernel_type; /* non-bonded kernel - see enum above */
120 int ewald_excl; /* Ewald exclusion - see enum above */
121 } nonbonded_verlet_group_t;
123 /* non-bonded data structure with Verlet-type cut-off */
125 nbnxn_search_t nbs; /* n vs n atom pair searching data */
126 int ngrp; /* number of interaction groups */
127 nonbonded_verlet_group_t grp[2]; /* local and non-local interaction group */
129 gmx_bool bUseGPU; /* TRUE when GPU acceleration is used */
130 nbnxn_cuda_ptr_t cu_nbv; /* pointer to CUDA nb verlet data */
131 int min_ci_balanced; /* pair list balancing parameter
132 used for the 8x8x8 CUDA kernels */
133 } nonbonded_verlet_t;
139 #endif /* NB_VERLET_H */