src/gromacs/mdlib/nb_verlet.h

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  35
  36 #ifndef NB_VERLET_H
  37 #define NB_VERLET_H
  38
  39 #include "gromacs/mdlib/nbnxn_gpu_types.h"
  40 #include "gromacs/mdlib/nbnxn_pairlist.h"
  41
  42 #ifdef __cplusplus
  43 extern "C" {
  44 #endif
  45
  46
  47 /** Nonbonded NxN kernel types: plain C, CPU SIMD, GPU, GPU emulation */
  48 typedef enum
  49 {
  50     nbnxnkNotSet = 0,
  51     nbnxnk4x4_PlainC,
  52     nbnxnk4xN_SIMD_4xN,
  53     nbnxnk4xN_SIMD_2xNN,
  54     nbnxnk8x8x8_GPU,
  55     nbnxnk8x8x8_PlainC,
  56     nbnxnkNR
  57 } nbnxn_kernel_type;
  58
  59 /** Return a string indentifying the kernel type */
  60 const char *lookup_nbnxn_kernel_name(int kernel_type);
  61
  62 enum {
  63     ewaldexclTable, ewaldexclAnalytical
  64 };
  65
  66 /* Atom locality indicator: local, non-local, all, used for calls to:
  67    gridding, pair-search, force calculation, x/f buffer operations */
  68 enum {
  69     eatLocal = 0, eatNonlocal = 1, eatAll
  70 };
  71
  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))
  75
  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. */
  80 enum {
  81     eintLocal = 0, eintNonlocal = 1
  82 };
  83
  84 #define LOCAL_I(x)               ((x) == eintLocal)
  85 #define NONLOCAL_I(x)            ((x) == eintNonlocal)
  86
  87 enum {
  88     enbvClearFNo, enbvClearFYes
  89 };
  90
  91 typedef struct nonbonded_verlet_group_t {
  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;
  97
  98 /* non-bonded data structure with Verlet-type cut-off */
  99 typedef struct nonbonded_verlet_t {
 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 */
 103
 104     gmx_bool                 bUseGPU;         /* TRUE when GPU acceleration is used */
 105     gmx_nbnxn_gpu_t         *gpu_nbv;         /* pointer to GPU nb verlet data     */
 106     int                      min_ci_balanced; /* pair list balancing parameter
 107                                                  used for the 8x8x8 GPU kernels    */
 108 } nonbonded_verlet_t;
 109
 110 /*! \brief Getter for bUseGPU */
 111 gmx_bool
 112 usingGpu(nonbonded_verlet_t *nbv);
 113
 114 #ifdef __cplusplus
 115 }
 116 #endif
 117
 118 #endif /* NB_VERLET_H */