src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_simd_4xn.h

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014,2015,2017,2018,2019, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
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  16  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
  17  * Lesser General Public License for more details.
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  33  * the research papers on the package. Check out http://www.gromacs.org.
  34  */
  35 /*
  36  * Note: this file was generated by the Verlet kernel generator for
  37  * kernel type 4xn.
  38  */
  39
  40
  41 #include "gromacs/mdlib/nbnxn_kernels/nbnxn_kernel_common.h"
  42
  43 /* Declare all the different kernel functions.
  44  */
  45 nbk_func_ener         nbnxn_kernel_ElecRF_VdwLJCombGeom_VgrpF_4xn;
  46 nbk_func_ener         nbnxn_kernel_ElecRF_VdwLJCombLB_VgrpF_4xn;
  47 nbk_func_ener         nbnxn_kernel_ElecRF_VdwLJ_VgrpF_4xn;
  48 nbk_func_ener         nbnxn_kernel_ElecRF_VdwLJFSw_VgrpF_4xn;
  49 nbk_func_ener         nbnxn_kernel_ElecRF_VdwLJPSw_VgrpF_4xn;
  50 nbk_func_ener         nbnxn_kernel_ElecRF_VdwLJEwCombGeom_VgrpF_4xn;
  51 nbk_func_ener         nbnxn_kernel_ElecQSTab_VdwLJCombGeom_VgrpF_4xn;
  52 nbk_func_ener         nbnxn_kernel_ElecQSTab_VdwLJCombLB_VgrpF_4xn;
  53 nbk_func_ener         nbnxn_kernel_ElecQSTab_VdwLJ_VgrpF_4xn;
  54 nbk_func_ener         nbnxn_kernel_ElecQSTab_VdwLJFSw_VgrpF_4xn;
  55 nbk_func_ener         nbnxn_kernel_ElecQSTab_VdwLJPSw_VgrpF_4xn;
  56 nbk_func_ener         nbnxn_kernel_ElecQSTab_VdwLJEwCombGeom_VgrpF_4xn;
  57 nbk_func_ener         nbnxn_kernel_ElecQSTabTwinCut_VdwLJCombGeom_VgrpF_4xn;
  58 nbk_func_ener         nbnxn_kernel_ElecQSTabTwinCut_VdwLJCombLB_VgrpF_4xn;
  59 nbk_func_ener         nbnxn_kernel_ElecQSTabTwinCut_VdwLJ_VgrpF_4xn;
  60 nbk_func_ener         nbnxn_kernel_ElecQSTabTwinCut_VdwLJFSw_VgrpF_4xn;
  61 nbk_func_ener         nbnxn_kernel_ElecQSTabTwinCut_VdwLJPSw_VgrpF_4xn;
  62 nbk_func_ener         nbnxn_kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VgrpF_4xn;
  63 nbk_func_ener         nbnxn_kernel_ElecEw_VdwLJCombGeom_VgrpF_4xn;
  64 nbk_func_ener         nbnxn_kernel_ElecEw_VdwLJCombLB_VgrpF_4xn;
  65 nbk_func_ener         nbnxn_kernel_ElecEw_VdwLJ_VgrpF_4xn;
  66 nbk_func_ener         nbnxn_kernel_ElecEw_VdwLJFSw_VgrpF_4xn;
  67 nbk_func_ener         nbnxn_kernel_ElecEw_VdwLJPSw_VgrpF_4xn;
  68 nbk_func_ener         nbnxn_kernel_ElecEw_VdwLJEwCombGeom_VgrpF_4xn;
  69 nbk_func_ener         nbnxn_kernel_ElecEwTwinCut_VdwLJCombGeom_VgrpF_4xn;
  70 nbk_func_ener         nbnxn_kernel_ElecEwTwinCut_VdwLJCombLB_VgrpF_4xn;
  71 nbk_func_ener         nbnxn_kernel_ElecEwTwinCut_VdwLJ_VgrpF_4xn;
  72 nbk_func_ener         nbnxn_kernel_ElecEwTwinCut_VdwLJFSw_VgrpF_4xn;
  73 nbk_func_ener         nbnxn_kernel_ElecEwTwinCut_VdwLJPSw_VgrpF_4xn;
  74 nbk_func_ener         nbnxn_kernel_ElecEwTwinCut_VdwLJEwCombGeom_VgrpF_4xn;
  75
  76 nbk_func_ener         nbnxn_kernel_ElecRF_VdwLJCombGeom_VF_4xn;
  77 nbk_func_ener         nbnxn_kernel_ElecRF_VdwLJCombLB_VF_4xn;
  78 nbk_func_ener         nbnxn_kernel_ElecRF_VdwLJ_VF_4xn;
  79 nbk_func_ener         nbnxn_kernel_ElecRF_VdwLJFSw_VF_4xn;
  80 nbk_func_ener         nbnxn_kernel_ElecRF_VdwLJPSw_VF_4xn;
  81 nbk_func_ener         nbnxn_kernel_ElecRF_VdwLJEwCombGeom_VF_4xn;
  82 nbk_func_ener         nbnxn_kernel_ElecQSTab_VdwLJCombGeom_VF_4xn;
  83 nbk_func_ener         nbnxn_kernel_ElecQSTab_VdwLJCombLB_VF_4xn;
  84 nbk_func_ener         nbnxn_kernel_ElecQSTab_VdwLJ_VF_4xn;
  85 nbk_func_ener         nbnxn_kernel_ElecQSTab_VdwLJFSw_VF_4xn;
  86 nbk_func_ener         nbnxn_kernel_ElecQSTab_VdwLJPSw_VF_4xn;
  87 nbk_func_ener         nbnxn_kernel_ElecQSTab_VdwLJEwCombGeom_VF_4xn;
  88 nbk_func_ener         nbnxn_kernel_ElecQSTabTwinCut_VdwLJCombGeom_VF_4xn;
  89 nbk_func_ener         nbnxn_kernel_ElecQSTabTwinCut_VdwLJCombLB_VF_4xn;
  90 nbk_func_ener         nbnxn_kernel_ElecQSTabTwinCut_VdwLJ_VF_4xn;
  91 nbk_func_ener         nbnxn_kernel_ElecQSTabTwinCut_VdwLJFSw_VF_4xn;
  92 nbk_func_ener         nbnxn_kernel_ElecQSTabTwinCut_VdwLJPSw_VF_4xn;
  93 nbk_func_ener         nbnxn_kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VF_4xn;
  94 nbk_func_ener         nbnxn_kernel_ElecEw_VdwLJCombGeom_VF_4xn;
  95 nbk_func_ener         nbnxn_kernel_ElecEw_VdwLJCombLB_VF_4xn;
  96 nbk_func_ener         nbnxn_kernel_ElecEw_VdwLJ_VF_4xn;
  97 nbk_func_ener         nbnxn_kernel_ElecEw_VdwLJFSw_VF_4xn;
  98 nbk_func_ener         nbnxn_kernel_ElecEw_VdwLJPSw_VF_4xn;
  99 nbk_func_ener         nbnxn_kernel_ElecEw_VdwLJEwCombGeom_VF_4xn;
 100 nbk_func_ener         nbnxn_kernel_ElecEwTwinCut_VdwLJCombGeom_VF_4xn;
 101 nbk_func_ener         nbnxn_kernel_ElecEwTwinCut_VdwLJCombLB_VF_4xn;
 102 nbk_func_ener         nbnxn_kernel_ElecEwTwinCut_VdwLJ_VF_4xn;
 103 nbk_func_ener         nbnxn_kernel_ElecEwTwinCut_VdwLJFSw_VF_4xn;
 104 nbk_func_ener         nbnxn_kernel_ElecEwTwinCut_VdwLJPSw_VF_4xn;
 105 nbk_func_ener         nbnxn_kernel_ElecEwTwinCut_VdwLJEwCombGeom_VF_4xn;
 106
 107 nbk_func_noener       nbnxn_kernel_ElecRF_VdwLJCombGeom_F_4xn;
 108 nbk_func_noener       nbnxn_kernel_ElecRF_VdwLJCombLB_F_4xn;
 109 nbk_func_noener       nbnxn_kernel_ElecRF_VdwLJ_F_4xn;
 110 nbk_func_noener       nbnxn_kernel_ElecRF_VdwLJFSw_F_4xn;
 111 nbk_func_noener       nbnxn_kernel_ElecRF_VdwLJPSw_F_4xn;
 112 nbk_func_noener       nbnxn_kernel_ElecRF_VdwLJEwCombGeom_F_4xn;
 113 nbk_func_noener       nbnxn_kernel_ElecQSTab_VdwLJCombGeom_F_4xn;
 114 nbk_func_noener       nbnxn_kernel_ElecQSTab_VdwLJCombLB_F_4xn;
 115 nbk_func_noener       nbnxn_kernel_ElecQSTab_VdwLJ_F_4xn;
 116 nbk_func_noener       nbnxn_kernel_ElecQSTab_VdwLJFSw_F_4xn;
 117 nbk_func_noener       nbnxn_kernel_ElecQSTab_VdwLJPSw_F_4xn;
 118 nbk_func_noener       nbnxn_kernel_ElecQSTab_VdwLJEwCombGeom_F_4xn;
 119 nbk_func_noener       nbnxn_kernel_ElecQSTabTwinCut_VdwLJCombGeom_F_4xn;
 120 nbk_func_noener       nbnxn_kernel_ElecQSTabTwinCut_VdwLJCombLB_F_4xn;
 121 nbk_func_noener       nbnxn_kernel_ElecQSTabTwinCut_VdwLJ_F_4xn;
 122 nbk_func_noener       nbnxn_kernel_ElecQSTabTwinCut_VdwLJFSw_F_4xn;
 123 nbk_func_noener       nbnxn_kernel_ElecQSTabTwinCut_VdwLJPSw_F_4xn;
 124 nbk_func_noener       nbnxn_kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_F_4xn;
 125 nbk_func_noener       nbnxn_kernel_ElecEw_VdwLJCombGeom_F_4xn;
 126 nbk_func_noener       nbnxn_kernel_ElecEw_VdwLJCombLB_F_4xn;
 127 nbk_func_noener       nbnxn_kernel_ElecEw_VdwLJ_F_4xn;
 128 nbk_func_noener       nbnxn_kernel_ElecEw_VdwLJFSw_F_4xn;
 129 nbk_func_noener       nbnxn_kernel_ElecEw_VdwLJPSw_F_4xn;
 130 nbk_func_noener       nbnxn_kernel_ElecEw_VdwLJEwCombGeom_F_4xn;
 131 nbk_func_noener       nbnxn_kernel_ElecEwTwinCut_VdwLJCombGeom_F_4xn;
 132 nbk_func_noener       nbnxn_kernel_ElecEwTwinCut_VdwLJCombLB_F_4xn;
 133 nbk_func_noener       nbnxn_kernel_ElecEwTwinCut_VdwLJ_F_4xn;
 134 nbk_func_noener       nbnxn_kernel_ElecEwTwinCut_VdwLJFSw_F_4xn;
 135 nbk_func_noener       nbnxn_kernel_ElecEwTwinCut_VdwLJPSw_F_4xn;
 136 nbk_func_noener       nbnxn_kernel_ElecEwTwinCut_VdwLJEwCombGeom_F_4xn;
 137
 138
 139
 140 #ifdef INCLUDE_KERNELFUNCTION_TABLES
 141
 142 /* Declare and define the kernel function pointer lookup tables.
 143  * The minor index of the array goes over both the LJ combination rules,
 144  * which is only supported by plain cut-off, and the LJ switch/PME functions.
 145  */
 146 static p_nbk_func_noener nbnxn_kernel_noener_simd_4xn[coulktNR][vdwktNR] =
 147 {
 148     {
 149         nbnxn_kernel_ElecRF_VdwLJCombGeom_F_4xn,
 150         nbnxn_kernel_ElecRF_VdwLJCombLB_F_4xn,
 151         nbnxn_kernel_ElecRF_VdwLJ_F_4xn,
 152         nbnxn_kernel_ElecRF_VdwLJFSw_F_4xn,
 153         nbnxn_kernel_ElecRF_VdwLJPSw_F_4xn,
 154         nbnxn_kernel_ElecRF_VdwLJEwCombGeom_F_4xn,
 155     },
 156     {
 157         nbnxn_kernel_ElecQSTab_VdwLJCombGeom_F_4xn,
 158         nbnxn_kernel_ElecQSTab_VdwLJCombLB_F_4xn,
 159         nbnxn_kernel_ElecQSTab_VdwLJ_F_4xn,
 160         nbnxn_kernel_ElecQSTab_VdwLJFSw_F_4xn,
 161         nbnxn_kernel_ElecQSTab_VdwLJPSw_F_4xn,
 162         nbnxn_kernel_ElecQSTab_VdwLJEwCombGeom_F_4xn,
 163     },
 164     {
 165         nbnxn_kernel_ElecQSTabTwinCut_VdwLJCombGeom_F_4xn,
 166         nbnxn_kernel_ElecQSTabTwinCut_VdwLJCombLB_F_4xn,
 167         nbnxn_kernel_ElecQSTabTwinCut_VdwLJ_F_4xn,
 168         nbnxn_kernel_ElecQSTabTwinCut_VdwLJFSw_F_4xn,
 169         nbnxn_kernel_ElecQSTabTwinCut_VdwLJPSw_F_4xn,
 170         nbnxn_kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_F_4xn,
 171     },
 172     {
 173         nbnxn_kernel_ElecEw_VdwLJCombGeom_F_4xn,
 174         nbnxn_kernel_ElecEw_VdwLJCombLB_F_4xn,
 175         nbnxn_kernel_ElecEw_VdwLJ_F_4xn,
 176         nbnxn_kernel_ElecEw_VdwLJFSw_F_4xn,
 177         nbnxn_kernel_ElecEw_VdwLJPSw_F_4xn,
 178         nbnxn_kernel_ElecEw_VdwLJEwCombGeom_F_4xn,
 179     },
 180     {
 181         nbnxn_kernel_ElecEwTwinCut_VdwLJCombGeom_F_4xn,
 182         nbnxn_kernel_ElecEwTwinCut_VdwLJCombLB_F_4xn,
 183         nbnxn_kernel_ElecEwTwinCut_VdwLJ_F_4xn,
 184         nbnxn_kernel_ElecEwTwinCut_VdwLJFSw_F_4xn,
 185         nbnxn_kernel_ElecEwTwinCut_VdwLJPSw_F_4xn,
 186         nbnxn_kernel_ElecEwTwinCut_VdwLJEwCombGeom_F_4xn,
 187     },
 188 };
 189
 190 static p_nbk_func_ener nbnxn_kernel_ener_simd_4xn[coulktNR][vdwktNR] =
 191 {
 192     {
 193         nbnxn_kernel_ElecRF_VdwLJCombGeom_VF_4xn,
 194         nbnxn_kernel_ElecRF_VdwLJCombLB_VF_4xn,
 195         nbnxn_kernel_ElecRF_VdwLJ_VF_4xn,
 196         nbnxn_kernel_ElecRF_VdwLJFSw_VF_4xn,
 197         nbnxn_kernel_ElecRF_VdwLJPSw_VF_4xn,
 198         nbnxn_kernel_ElecRF_VdwLJEwCombGeom_VF_4xn,
 199     },
 200     {
 201         nbnxn_kernel_ElecQSTab_VdwLJCombGeom_VF_4xn,
 202         nbnxn_kernel_ElecQSTab_VdwLJCombLB_VF_4xn,
 203         nbnxn_kernel_ElecQSTab_VdwLJ_VF_4xn,
 204         nbnxn_kernel_ElecQSTab_VdwLJFSw_VF_4xn,
 205         nbnxn_kernel_ElecQSTab_VdwLJPSw_VF_4xn,
 206         nbnxn_kernel_ElecQSTab_VdwLJEwCombGeom_VF_4xn,
 207     },
 208     {
 209         nbnxn_kernel_ElecQSTabTwinCut_VdwLJCombGeom_VF_4xn,
 210         nbnxn_kernel_ElecQSTabTwinCut_VdwLJCombLB_VF_4xn,
 211         nbnxn_kernel_ElecQSTabTwinCut_VdwLJ_VF_4xn,
 212         nbnxn_kernel_ElecQSTabTwinCut_VdwLJFSw_VF_4xn,
 213         nbnxn_kernel_ElecQSTabTwinCut_VdwLJPSw_VF_4xn,
 214         nbnxn_kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VF_4xn,
 215     },
 216     {
 217         nbnxn_kernel_ElecEw_VdwLJCombGeom_VF_4xn,
 218         nbnxn_kernel_ElecEw_VdwLJCombLB_VF_4xn,
 219         nbnxn_kernel_ElecEw_VdwLJ_VF_4xn,
 220         nbnxn_kernel_ElecEw_VdwLJFSw_VF_4xn,
 221         nbnxn_kernel_ElecEw_VdwLJPSw_VF_4xn,
 222         nbnxn_kernel_ElecEw_VdwLJEwCombGeom_VF_4xn,
 223     },
 224     {
 225         nbnxn_kernel_ElecEwTwinCut_VdwLJCombGeom_VF_4xn,
 226         nbnxn_kernel_ElecEwTwinCut_VdwLJCombLB_VF_4xn,
 227         nbnxn_kernel_ElecEwTwinCut_VdwLJ_VF_4xn,
 228         nbnxn_kernel_ElecEwTwinCut_VdwLJFSw_VF_4xn,
 229         nbnxn_kernel_ElecEwTwinCut_VdwLJPSw_VF_4xn,
 230         nbnxn_kernel_ElecEwTwinCut_VdwLJEwCombGeom_VF_4xn,
 231     },
 232 };
 233
 234 static p_nbk_func_ener nbnxn_kernel_energrp_simd_4xn[coulktNR][vdwktNR] =
 235 {
 236     {
 237         nbnxn_kernel_ElecRF_VdwLJCombGeom_VgrpF_4xn,
 238         nbnxn_kernel_ElecRF_VdwLJCombLB_VgrpF_4xn,
 239         nbnxn_kernel_ElecRF_VdwLJ_VgrpF_4xn,
 240         nbnxn_kernel_ElecRF_VdwLJFSw_VgrpF_4xn,
 241         nbnxn_kernel_ElecRF_VdwLJPSw_VgrpF_4xn,
 242         nbnxn_kernel_ElecRF_VdwLJEwCombGeom_VgrpF_4xn,
 243     },
 244     {
 245         nbnxn_kernel_ElecQSTab_VdwLJCombGeom_VgrpF_4xn,
 246         nbnxn_kernel_ElecQSTab_VdwLJCombLB_VgrpF_4xn,
 247         nbnxn_kernel_ElecQSTab_VdwLJ_VgrpF_4xn,
 248         nbnxn_kernel_ElecQSTab_VdwLJFSw_VgrpF_4xn,
 249         nbnxn_kernel_ElecQSTab_VdwLJPSw_VgrpF_4xn,
 250         nbnxn_kernel_ElecQSTab_VdwLJEwCombGeom_VgrpF_4xn,
 251     },
 252     {
 253         nbnxn_kernel_ElecQSTabTwinCut_VdwLJCombGeom_VgrpF_4xn,
 254         nbnxn_kernel_ElecQSTabTwinCut_VdwLJCombLB_VgrpF_4xn,
 255         nbnxn_kernel_ElecQSTabTwinCut_VdwLJ_VgrpF_4xn,
 256         nbnxn_kernel_ElecQSTabTwinCut_VdwLJFSw_VgrpF_4xn,
 257         nbnxn_kernel_ElecQSTabTwinCut_VdwLJPSw_VgrpF_4xn,
 258         nbnxn_kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VgrpF_4xn,
 259     },
 260     {
 261         nbnxn_kernel_ElecEw_VdwLJCombGeom_VgrpF_4xn,
 262         nbnxn_kernel_ElecEw_VdwLJCombLB_VgrpF_4xn,
 263         nbnxn_kernel_ElecEw_VdwLJ_VgrpF_4xn,
 264         nbnxn_kernel_ElecEw_VdwLJFSw_VgrpF_4xn,
 265         nbnxn_kernel_ElecEw_VdwLJPSw_VgrpF_4xn,
 266         nbnxn_kernel_ElecEw_VdwLJEwCombGeom_VgrpF_4xn,
 267     },
 268     {
 269         nbnxn_kernel_ElecEwTwinCut_VdwLJCombGeom_VgrpF_4xn,
 270         nbnxn_kernel_ElecEwTwinCut_VdwLJCombLB_VgrpF_4xn,
 271         nbnxn_kernel_ElecEwTwinCut_VdwLJ_VgrpF_4xn,
 272         nbnxn_kernel_ElecEwTwinCut_VdwLJFSw_VgrpF_4xn,
 273         nbnxn_kernel_ElecEwTwinCut_VdwLJPSw_VgrpF_4xn,
 274         nbnxn_kernel_ElecEwTwinCut_VdwLJEwCombGeom_VgrpF_4xn,
 275     },
 276 };
 277
 278
 279 #endif /* INCLUDE_KERNELFUNCTION_TABLES */