added Verlet scheme and NxN non-bonded functionality
[gromacs.git] / include / types / nb_verlet.h
bloba6e7ecf67ac2a2d52e3f0474fcdf1a8ea3ea54e9
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36 #ifndef NB_VERLET_H
37 #define NB_VERLET_H
39 #include "nbnxn_pairlist.h"
40 #include "nbnxn_cuda_types_ext.h"
42 #ifdef __cplusplus
43 extern "C" {
44 #endif
46 /*! Nonbonded NxN kernel types: plain C, SSE/AVX, GPU CUDA, GPU emulation, etc */
47 enum { nbkNotSet = 0,
48 nbk4x4_PlainC,
49 nbk4xN_X86_SIMD128,
50 nbk4xN_X86_SIMD256,
51 nbk8x8x8_CUDA,
52 nbk8x8x8_PlainC };
54 /* Note that _mm_... intrinsics can be converted to either SSE or AVX
55 * depending on compiler flags.
56 * For gcc we check for __AVX__
57 * At least a check for icc should be added (if there is a macro)
59 static const char *nbk_name[] =
60 { "not set", "plain C 4x4",
61 #if !(defined GMX_X86_AVX_256 || defined GMX_X86_AVX128_FMA || defined __AVX__)
62 #ifndef GMX_X86_SSE4_1
63 #ifndef GMX_DOUBLE
64 "SSE2 4x4",
65 #else
66 "SSE2 4x2",
67 #endif
68 #else
69 #ifndef GMX_DOUBLE
70 "SSE4.1 4x4",
71 #else
72 "SSE4.1 4x2",
73 #endif
74 #endif
75 #else
76 #ifndef GMX_DOUBLE
77 "AVX-128 4x4",
78 #else
79 "AVX-128 4x2",
80 #endif
81 #endif
82 #ifndef GMX_DOUBLE
83 "AVX-256 4x8",
84 #else
85 "AVX-256 4x4",
86 #endif
87 "CUDA 8x8x8", "plain C 8x8x8" };
89 /* Atom locality indicator: local, non-local, all, used for calls to:
90 gridding, pair-search, force calculation, x/f buffer operations */
91 enum { eatLocal = 0, eatNonlocal = 1, eatAll };
93 #define LOCAL_A(x) ((x) == eatLocal)
94 #define NONLOCAL_A(x) ((x) == eatNonlocal)
95 #define LOCAL_OR_NONLOCAL_A(x) (LOCAL_A(x) || NONLOCAL_A(x))
97 /* Interaction locality indicator (used in pair-list search/calculations):
98 - local interactions require local atom data and affect local output only;
99 - non-local interactions require both local and non-local atom data and
100 affect both local- and non-local output. */
101 enum { eintLocal = 0, eintNonlocal = 1 };
103 #define LOCAL_I(x) ((x) == eintLocal)
104 #define NONLOCAL_I(x) ((x) == eintNonlocal)
106 enum { enbvClearFNo, enbvClearFYes };
108 typedef struct {
109 nbnxn_pairlist_set_t nbl_lists; /* pair list(s) */
110 nbnxn_atomdata_t *nbat; /* atom data */
111 int kernel_type; /* non-bonded kernel - see enum above */
112 } nonbonded_verlet_group_t;
114 /* non-bonded data structure with Verlet-type cut-off */
115 typedef struct {
116 nbnxn_search_t nbs; /* n vs n atom pair searching data */
117 int ngrp; /* number of interaction groups */
118 nonbonded_verlet_group_t grp[2];/* local and non-local interaction group */
120 gmx_bool bUseGPU; /* TRUE when GPU acceleration is used */
121 nbnxn_cuda_ptr_t cu_nbv; /* pointer to CUDA nb verlet data */
122 int min_ci_balanced; /* pair list balancing parameter
123 used for the 8x8x8 CUDA kernels */
124 } nonbonded_verlet_t;
126 #ifdef __cplusplus
128 #endif
130 #endif /* NB_VERLET_H */