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39 #include "nbnxn_pairlist.h"
40 #include "nbnxn_cuda_types_ext.h"
46 /*! Nonbonded NxN kernel types: plain C, SSE/AVX, GPU CUDA, GPU emulation, etc */
54 enum { ewaldexclTable, ewaldexclAnalytical };
56 /* Atom locality indicator: local, non-local, all, used for calls to:
57 gridding, pair-search, force calculation, x/f buffer operations */
58 enum { eatLocal = 0, eatNonlocal = 1, eatAll };
60 #define LOCAL_A(x) ((x) == eatLocal)
61 #define NONLOCAL_A(x) ((x) == eatNonlocal)
62 #define LOCAL_OR_NONLOCAL_A(x) (LOCAL_A(x) || NONLOCAL_A(x))
64 /* Interaction locality indicator (used in pair-list search/calculations):
65 - local interactions require local atom data and affect local output only;
66 - non-local interactions require both local and non-local atom data and
67 affect both local- and non-local output. */
68 enum { eintLocal = 0, eintNonlocal = 1 };
70 #define LOCAL_I(x) ((x) == eintLocal)
71 #define NONLOCAL_I(x) ((x) == eintNonlocal)
73 enum { enbvClearFNo, enbvClearFYes };
76 nbnxn_pairlist_set_t nbl_lists; /* pair list(s) */
77 nbnxn_atomdata_t *nbat; /* atom data */
78 int kernel_type; /* non-bonded kernel - see enum above */
79 int ewald_excl; /* Ewald exclusion - see enum above */
80 } nonbonded_verlet_group_t;
82 /* non-bonded data structure with Verlet-type cut-off */
84 nbnxn_search_t nbs; /* n vs n atom pair searching data */
85 int ngrp; /* number of interaction groups */
86 nonbonded_verlet_group_t grp[2];/* local and non-local interaction group */
88 gmx_bool bUseGPU; /* TRUE when GPU acceleration is used */
89 nbnxn_cuda_ptr_t cu_nbv; /* pointer to CUDA nb verlet data */
90 int min_ci_balanced; /* pair list balancing parameter
91 used for the 8x8x8 CUDA kernels */
98 #endif /* NB_VERLET_H */