include/types/nb_verlet.h

   1 /* -*- mode: c; tab-width: 4; indent-tabs-mode: nil; c-basic-offset: 4; c-file-style: "stroustrup"; -*-
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  35
  36 #ifndef NB_VERLET_H
  37 #define NB_VERLET_H
  38
  39 #include "nbnxn_pairlist.h"
  40 #include "nbnxn_cuda_types_ext.h"
  41
  42 #ifdef __cplusplus
  43 extern "C" {
  44 #endif
  45
  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 };
  53
  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)
  58  */
  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" };
  88
  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  };
  92
  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))
  96
  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 };
 102
 103 #define LOCAL_I(x)               ((x) == eintLocal)
 104 #define NONLOCAL_I(x)            ((x) == eintNonlocal)
 105
 106 enum { enbvClearFNo, enbvClearFYes };
 107
 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;
 113
 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    */
 119
 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;
 125
 126 #ifdef __cplusplus
 127 }
 128 #endif
 129
 130 #endif /* NB_VERLET_H */