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39 #include "nbnxn_pairlist.h"
40 #include "nbnxn_cuda_types_ext.h"
47 /*! Nonbonded NxN kernel types: plain C, CPU SIMD, GPU CUDA, GPU emulation */
59 /*! Return a string indentifying the kernel type */
60 const char *lookup_nbnxn_kernel_name(int kernel_type);
63 ewaldexclTable, ewaldexclAnalytical
66 /* Atom locality indicator: local, non-local, all, used for calls to:
67 gridding, pair-search, force calculation, x/f buffer operations */
69 eatLocal = 0, eatNonlocal = 1, eatAll
72 #define LOCAL_A(x) ((x) == eatLocal)
73 #define NONLOCAL_A(x) ((x) == eatNonlocal)
74 #define LOCAL_OR_NONLOCAL_A(x) (LOCAL_A(x) || NONLOCAL_A(x))
76 /* Interaction locality indicator (used in pair-list search/calculations):
77 - local interactions require local atom data and affect local output only;
78 - non-local interactions require both local and non-local atom data and
79 affect both local- and non-local output. */
81 eintLocal = 0, eintNonlocal = 1
84 #define LOCAL_I(x) ((x) == eintLocal)
85 #define NONLOCAL_I(x) ((x) == eintNonlocal)
88 enbvClearFNo, enbvClearFYes
92 nbnxn_pairlist_set_t nbl_lists; /* pair list(s) */
93 nbnxn_atomdata_t *nbat; /* atom data */
94 int kernel_type; /* non-bonded kernel - see enum above */
95 int ewald_excl; /* Ewald exclusion - see enum above */
96 } nonbonded_verlet_group_t;
98 /* non-bonded data structure with Verlet-type cut-off */
100 nbnxn_search_t nbs; /* n vs n atom pair searching data */
101 int ngrp; /* number of interaction groups */
102 nonbonded_verlet_group_t grp[2]; /* local and non-local interaction group */
104 gmx_bool bUseGPU; /* TRUE when GPU acceleration is used */
105 nbnxn_cuda_ptr_t cu_nbv; /* pointer to CUDA nb verlet data */
106 int min_ci_balanced; /* pair list balancing parameter
107 used for the 8x8x8 CUDA kernels */
108 } nonbonded_verlet_t;
114 #endif /* NB_VERLET_H */