src/gromacs/nbnxm/kernels_reference/kernel_ref.h

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014,2015,2017,2018,2019,2020, 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  *
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  17  * Lesser General Public License for more details.
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  34  */
  35
  36 #include "gromacs/nbnxm/kernel_common.h"
  37
  38 /* Declare all the different kernel functions.
  39  */
  40 nbk_func_noener nbnxn_kernel_ElecRF_VdwLJ_F_ref;
  41 nbk_func_noener nbnxn_kernel_ElecRF_VdwLJFsw_F_ref;
  42 nbk_func_noener nbnxn_kernel_ElecRF_VdwLJPsw_F_ref;
  43 nbk_func_noener nbnxn_kernel_ElecRF_VdwLJEwCombGeom_F_ref;
  44 nbk_func_noener nbnxn_kernel_ElecRF_VdwLJEwCombLB_F_ref;
  45 nbk_func_noener nbnxn_kernel_ElecQSTab_VdwLJ_F_ref;
  46 nbk_func_noener nbnxn_kernel_ElecQSTab_VdwLJFsw_F_ref;
  47 nbk_func_noener nbnxn_kernel_ElecQSTab_VdwLJPsw_F_ref;
  48 nbk_func_noener nbnxn_kernel_ElecQSTab_VdwLJEwCombGeom_F_ref;
  49 nbk_func_noener nbnxn_kernel_ElecQSTab_VdwLJEwCombLB_F_ref;
  50 nbk_func_noener nbnxn_kernel_ElecQSTabTwinCut_VdwLJ_F_ref;
  51 nbk_func_noener nbnxn_kernel_ElecQSTabTwinCut_VdwLJFsw_F_ref;
  52 nbk_func_noener nbnxn_kernel_ElecQSTabTwinCut_VdwLJPsw_F_ref;
  53 nbk_func_noener nbnxn_kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_F_ref;
  54 nbk_func_noener nbnxn_kernel_ElecQSTabTwinCut_VdwLJEwCombLB_F_ref;
  55
  56 nbk_func_ener nbnxn_kernel_ElecRF_VdwLJ_VF_ref;
  57 nbk_func_ener nbnxn_kernel_ElecRF_VdwLJFsw_VF_ref;
  58 nbk_func_ener nbnxn_kernel_ElecRF_VdwLJPsw_VF_ref;
  59 nbk_func_ener nbnxn_kernel_ElecRF_VdwLJEwCombGeom_VF_ref;
  60 nbk_func_ener nbnxn_kernel_ElecRF_VdwLJEwCombLB_VF_ref;
  61 nbk_func_ener nbnxn_kernel_ElecQSTab_VdwLJ_VF_ref;
  62 nbk_func_ener nbnxn_kernel_ElecQSTab_VdwLJFsw_VF_ref;
  63 nbk_func_ener nbnxn_kernel_ElecQSTab_VdwLJPsw_VF_ref;
  64 nbk_func_ener nbnxn_kernel_ElecQSTab_VdwLJEwCombGeom_VF_ref;
  65 nbk_func_ener nbnxn_kernel_ElecQSTab_VdwLJEwCombLB_VF_ref;
  66 nbk_func_ener nbnxn_kernel_ElecQSTabTwinCut_VdwLJ_VF_ref;
  67 nbk_func_ener nbnxn_kernel_ElecQSTabTwinCut_VdwLJFsw_VF_ref;
  68 nbk_func_ener nbnxn_kernel_ElecQSTabTwinCut_VdwLJPsw_VF_ref;
  69 nbk_func_ener nbnxn_kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VF_ref;
  70 nbk_func_ener nbnxn_kernel_ElecQSTabTwinCut_VdwLJEwCombLB_VF_ref;
  71
  72 nbk_func_ener nbnxn_kernel_ElecRF_VdwLJ_VgrpF_ref;
  73 nbk_func_ener nbnxn_kernel_ElecRF_VdwLJFsw_VgrpF_ref;
  74 nbk_func_ener nbnxn_kernel_ElecRF_VdwLJPsw_VgrpF_ref;
  75 nbk_func_ener nbnxn_kernel_ElecRF_VdwLJEwCombGeom_VgrpF_ref;
  76 nbk_func_ener nbnxn_kernel_ElecRF_VdwLJEwCombLB_VgrpF_ref;
  77 nbk_func_ener nbnxn_kernel_ElecQSTab_VdwLJ_VgrpF_ref;
  78 nbk_func_ener nbnxn_kernel_ElecQSTab_VdwLJFsw_VgrpF_ref;
  79 nbk_func_ener nbnxn_kernel_ElecQSTab_VdwLJPsw_VgrpF_ref;
  80 nbk_func_ener nbnxn_kernel_ElecQSTab_VdwLJEwCombGeom_VgrpF_ref;
  81 nbk_func_ener nbnxn_kernel_ElecQSTab_VdwLJEwCombLB_VgrpF_ref;
  82 nbk_func_ener nbnxn_kernel_ElecQSTabTwinCut_VdwLJ_VgrpF_ref;
  83 nbk_func_ener nbnxn_kernel_ElecQSTabTwinCut_VdwLJFsw_VgrpF_ref;
  84 nbk_func_ener nbnxn_kernel_ElecQSTabTwinCut_VdwLJPsw_VgrpF_ref;
  85 nbk_func_ener nbnxn_kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VgrpF_ref;
  86 nbk_func_ener nbnxn_kernel_ElecQSTabTwinCut_VdwLJEwCombLB_VgrpF_ref;
  87
  88 #ifdef INCLUDE_KERNELFUNCTION_TABLES
  89
  90 /* Declare and define the kernel function pointer lookup tables.
  91  * The minor index of the array goes over both the LJ combination rules,
  92  * which is only supported by plain cut-off, and the LJ switch/PME functions.
  93  * For the C reference kernels, unlike the SIMD kernels, there is not much
  94  * advantage in using combination rules, so we (re-)use the same kernel.
  95  */
  96 static p_nbk_func_noener nbnxn_kernel_noener_ref[coulktNR][vdwktNR_ref] = {
  97     { nbnxn_kernel_ElecRF_VdwLJ_F_ref, nbnxn_kernel_ElecRF_VdwLJ_F_ref, nbnxn_kernel_ElecRF_VdwLJ_F_ref,
  98       nbnxn_kernel_ElecRF_VdwLJFsw_F_ref, nbnxn_kernel_ElecRF_VdwLJPsw_F_ref,
  99       nbnxn_kernel_ElecRF_VdwLJEwCombGeom_F_ref, nbnxn_kernel_ElecRF_VdwLJEwCombLB_F_ref },
 100     { nbnxn_kernel_ElecQSTab_VdwLJ_F_ref, nbnxn_kernel_ElecQSTab_VdwLJ_F_ref, nbnxn_kernel_ElecQSTab_VdwLJ_F_ref,
 101       nbnxn_kernel_ElecQSTab_VdwLJFsw_F_ref, nbnxn_kernel_ElecQSTab_VdwLJPsw_F_ref,
 102       nbnxn_kernel_ElecQSTab_VdwLJEwCombGeom_F_ref, nbnxn_kernel_ElecQSTab_VdwLJEwCombLB_F_ref },
 103     { nbnxn_kernel_ElecQSTabTwinCut_VdwLJ_F_ref, nbnxn_kernel_ElecQSTabTwinCut_VdwLJ_F_ref,
 104       nbnxn_kernel_ElecQSTabTwinCut_VdwLJ_F_ref, nbnxn_kernel_ElecQSTabTwinCut_VdwLJFsw_F_ref,
 105       nbnxn_kernel_ElecQSTabTwinCut_VdwLJPsw_F_ref, nbnxn_kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_F_ref,
 106       nbnxn_kernel_ElecQSTabTwinCut_VdwLJEwCombLB_F_ref },
 107     { nbnxn_kernel_ElecQSTabTwinCut_VdwLJ_F_ref, nbnxn_kernel_ElecQSTabTwinCut_VdwLJ_F_ref,
 108       nbnxn_kernel_ElecQSTabTwinCut_VdwLJ_F_ref, nbnxn_kernel_ElecQSTabTwinCut_VdwLJFsw_F_ref,
 109       nbnxn_kernel_ElecQSTabTwinCut_VdwLJPsw_F_ref, nbnxn_kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_F_ref,
 110       nbnxn_kernel_ElecQSTabTwinCut_VdwLJEwCombLB_F_ref },
 111     { nbnxn_kernel_ElecQSTabTwinCut_VdwLJ_F_ref, nbnxn_kernel_ElecQSTabTwinCut_VdwLJ_F_ref,
 112       nbnxn_kernel_ElecQSTabTwinCut_VdwLJ_F_ref, nbnxn_kernel_ElecQSTabTwinCut_VdwLJFsw_F_ref,
 113       nbnxn_kernel_ElecQSTabTwinCut_VdwLJPsw_F_ref, nbnxn_kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_F_ref,
 114       nbnxn_kernel_ElecQSTabTwinCut_VdwLJEwCombLB_F_ref }
 115 };
 116
 117 static p_nbk_func_ener nbnxn_kernel_ener_ref[coulktNR][vdwktNR_ref] = {
 118     { nbnxn_kernel_ElecRF_VdwLJ_VF_ref, nbnxn_kernel_ElecRF_VdwLJ_VF_ref, nbnxn_kernel_ElecRF_VdwLJ_VF_ref,
 119       nbnxn_kernel_ElecRF_VdwLJFsw_VF_ref, nbnxn_kernel_ElecRF_VdwLJPsw_VF_ref,
 120       nbnxn_kernel_ElecRF_VdwLJEwCombGeom_VF_ref, nbnxn_kernel_ElecRF_VdwLJEwCombLB_VF_ref },
 121     { nbnxn_kernel_ElecQSTab_VdwLJ_VF_ref, nbnxn_kernel_ElecQSTab_VdwLJ_VF_ref,
 122       nbnxn_kernel_ElecQSTab_VdwLJ_VF_ref, nbnxn_kernel_ElecQSTab_VdwLJFsw_VF_ref,
 123       nbnxn_kernel_ElecQSTab_VdwLJPsw_VF_ref, nbnxn_kernel_ElecQSTab_VdwLJEwCombGeom_VF_ref,
 124       nbnxn_kernel_ElecQSTab_VdwLJEwCombLB_VF_ref },
 125     { nbnxn_kernel_ElecQSTabTwinCut_VdwLJ_VF_ref, nbnxn_kernel_ElecQSTabTwinCut_VdwLJ_VF_ref,
 126       nbnxn_kernel_ElecQSTabTwinCut_VdwLJ_VF_ref, nbnxn_kernel_ElecQSTabTwinCut_VdwLJFsw_VF_ref,
 127       nbnxn_kernel_ElecQSTabTwinCut_VdwLJPsw_VF_ref, nbnxn_kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VF_ref,
 128       nbnxn_kernel_ElecQSTabTwinCut_VdwLJEwCombLB_VF_ref },
 129     { nbnxn_kernel_ElecQSTabTwinCut_VdwLJ_VF_ref, nbnxn_kernel_ElecQSTabTwinCut_VdwLJ_VF_ref,
 130       nbnxn_kernel_ElecQSTabTwinCut_VdwLJ_VF_ref, nbnxn_kernel_ElecQSTabTwinCut_VdwLJFsw_VF_ref,
 131       nbnxn_kernel_ElecQSTabTwinCut_VdwLJPsw_VF_ref, nbnxn_kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VF_ref,
 132       nbnxn_kernel_ElecQSTabTwinCut_VdwLJEwCombLB_VF_ref },
 133     { nbnxn_kernel_ElecQSTabTwinCut_VdwLJ_VF_ref, nbnxn_kernel_ElecQSTabTwinCut_VdwLJ_VF_ref,
 134       nbnxn_kernel_ElecQSTabTwinCut_VdwLJ_VF_ref, nbnxn_kernel_ElecQSTabTwinCut_VdwLJFsw_VF_ref,
 135       nbnxn_kernel_ElecQSTabTwinCut_VdwLJPsw_VF_ref, nbnxn_kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VF_ref,
 136       nbnxn_kernel_ElecQSTabTwinCut_VdwLJEwCombLB_VF_ref }
 137 };
 138
 139 static p_nbk_func_ener nbnxn_kernel_energrp_ref[coulktNR][vdwktNR_ref] = {
 140     { nbnxn_kernel_ElecRF_VdwLJ_VgrpF_ref, nbnxn_kernel_ElecRF_VdwLJ_VgrpF_ref,
 141       nbnxn_kernel_ElecRF_VdwLJ_VgrpF_ref, nbnxn_kernel_ElecRF_VdwLJFsw_VgrpF_ref,
 142       nbnxn_kernel_ElecRF_VdwLJPsw_VgrpF_ref, nbnxn_kernel_ElecRF_VdwLJEwCombGeom_VgrpF_ref,
 143       nbnxn_kernel_ElecRF_VdwLJEwCombLB_VgrpF_ref },
 144     { nbnxn_kernel_ElecQSTab_VdwLJ_VgrpF_ref, nbnxn_kernel_ElecQSTab_VdwLJ_VgrpF_ref,
 145       nbnxn_kernel_ElecQSTab_VdwLJ_VgrpF_ref, nbnxn_kernel_ElecQSTab_VdwLJFsw_VgrpF_ref,
 146       nbnxn_kernel_ElecQSTab_VdwLJPsw_VgrpF_ref, nbnxn_kernel_ElecQSTab_VdwLJEwCombGeom_VgrpF_ref,
 147       nbnxn_kernel_ElecQSTab_VdwLJEwCombLB_VgrpF_ref },
 148     { nbnxn_kernel_ElecQSTabTwinCut_VdwLJ_VgrpF_ref, nbnxn_kernel_ElecQSTabTwinCut_VdwLJ_VgrpF_ref,
 149       nbnxn_kernel_ElecQSTabTwinCut_VdwLJ_VgrpF_ref, nbnxn_kernel_ElecQSTabTwinCut_VdwLJFsw_VgrpF_ref,
 150       nbnxn_kernel_ElecQSTabTwinCut_VdwLJPsw_VgrpF_ref, nbnxn_kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VgrpF_ref,
 151       nbnxn_kernel_ElecQSTabTwinCut_VdwLJEwCombLB_VgrpF_ref },
 152     { nbnxn_kernel_ElecQSTabTwinCut_VdwLJ_VgrpF_ref, nbnxn_kernel_ElecQSTabTwinCut_VdwLJ_VgrpF_ref,
 153       nbnxn_kernel_ElecQSTabTwinCut_VdwLJ_VgrpF_ref, nbnxn_kernel_ElecQSTabTwinCut_VdwLJFsw_VgrpF_ref,
 154       nbnxn_kernel_ElecQSTabTwinCut_VdwLJPsw_VgrpF_ref, nbnxn_kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VgrpF_ref,
 155       nbnxn_kernel_ElecQSTabTwinCut_VdwLJEwCombLB_VgrpF_ref },
 156     { nbnxn_kernel_ElecQSTabTwinCut_VdwLJ_VgrpF_ref, nbnxn_kernel_ElecQSTabTwinCut_VdwLJ_VgrpF_ref,
 157       nbnxn_kernel_ElecQSTabTwinCut_VdwLJ_VgrpF_ref, nbnxn_kernel_ElecQSTabTwinCut_VdwLJFsw_VgrpF_ref,
 158       nbnxn_kernel_ElecQSTabTwinCut_VdwLJPsw_VgrpF_ref, nbnxn_kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VgrpF_ref,
 159       nbnxn_kernel_ElecQSTabTwinCut_VdwLJEwCombLB_VgrpF_ref }
 160 };
 161
 162 #endif /* INCLUDE_KERNELFUNCTION_TABLES */