src/gromacs/mdlib/nbnxn_kernels/nbnxn_kernel_ref.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014, 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.
  18  *
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  34  */
  35 #ifdef HAVE_CONFIG_H
  36 #include <config.h>
  37 #endif
  38
  39 #include <math.h>
  40
  41 #include "typedefs.h"
  42 #include "vec.h"
  43 #include "smalloc.h"
  44 #include "force.h"
  45 #include "gmx_omp_nthreads.h"
  46 #include "nbnxn_kernel_ref.h"
  47 #include "../nbnxn_consts.h"
  48 #include "nbnxn_kernel_common.h"
  49
  50 /*! \brief Typedefs for declaring lookup tables of kernel functions.
  51  */
  52
  53 typedef void (*p_nbk_func_noener)(const nbnxn_pairlist_t     *nbl,
  54                                   const nbnxn_atomdata_t     *nbat,
  55                                   const interaction_const_t  *ic,
  56                                   rvec                       *shift_vec,
  57                                   real                       *f,
  58                                   real                       *fshift);
  59
  60 typedef void (*p_nbk_func_ener)(const nbnxn_pairlist_t     *nbl,
  61                                 const nbnxn_atomdata_t     *nbat,
  62                                 const interaction_const_t  *ic,
  63                                 rvec                       *shift_vec,
  64                                 real                       *f,
  65                                 real                       *fshift,
  66                                 real                       *Vvdw,
  67                                 real                       *Vc);
  68
  69 /* Analytical reaction-field kernels */
  70 #define CALC_COUL_RF
  71 #include "nbnxn_kernel_ref_includes.h"
  72 #define VDW_FORCE_SWITCH
  73 #include "nbnxn_kernel_ref_includes.h"
  74 #undef VDW_FORCE_SWITCH
  75 #define VDW_POT_SWITCH
  76 #include "nbnxn_kernel_ref_includes.h"
  77 #undef VDW_POT_SWITCH
  78 #undef CALC_COUL_RF
  79
  80
  81 /* Tabulated exclusion interaction electrostatics kernels */
  82 #define CALC_COUL_TAB
  83 #include "nbnxn_kernel_ref_includes.h"
  84 #define VDW_FORCE_SWITCH
  85 #include "nbnxn_kernel_ref_includes.h"
  86 #undef VDW_FORCE_SWITCH
  87 #define VDW_POT_SWITCH
  88 #include "nbnxn_kernel_ref_includes.h"
  89 #undef VDW_POT_SWITCH
  90 /* Twin-range cut-off kernels */
  91 #define VDW_CUTOFF_CHECK
  92 #include "nbnxn_kernel_ref_includes.h"
  93 #define VDW_FORCE_SWITCH
  94 #include "nbnxn_kernel_ref_includes.h"
  95 #undef VDW_FORCE_SWITCH
  96 #define VDW_POT_SWITCH
  97 #include "nbnxn_kernel_ref_includes.h"
  98 #undef VDW_POT_SWITCH
  99 #undef VDW_CUTOFF_CHECK
 100 #undef CALC_COUL_TAB
 101
 102
 103 enum {
 104     coultRF, coultTAB, coultTAB_TWIN, coultNR
 105 };
 106
 107 enum {
 108     vdwtCUT, vdwtFSWITCH, vdwtPSWITCH, vdwtNR
 109 };
 110
 111 p_nbk_func_noener p_nbk_c_noener[coultNR][vdwtNR] =
 112 {
 113     { nbnxn_kernel_ElecRF_VdwLJ_F_ref,           nbnxn_kernel_ElecRF_VdwLJFsw_F_ref,           nbnxn_kernel_ElecRF_VdwLJPsw_F_ref           },
 114     { nbnxn_kernel_ElecQSTab_VdwLJ_F_ref,        nbnxn_kernel_ElecQSTab_VdwLJFsw_F_ref,        nbnxn_kernel_ElecQSTab_VdwLJPsw_F_ref        },
 115     { nbnxn_kernel_ElecQSTabTwinCut_VdwLJ_F_ref, nbnxn_kernel_ElecQSTabTwinCut_VdwLJFsw_F_ref, nbnxn_kernel_ElecQSTabTwinCut_VdwLJPsw_F_ref }
 116 };
 117
 118 p_nbk_func_ener p_nbk_c_ener[coultNR][vdwtNR] =
 119 {
 120     { nbnxn_kernel_ElecRF_VdwLJ_VF_ref,           nbnxn_kernel_ElecRF_VdwLJFsw_VF_ref,           nbnxn_kernel_ElecRF_VdwLJPsw_VF_ref           },
 121     { nbnxn_kernel_ElecQSTab_VdwLJ_VF_ref,        nbnxn_kernel_ElecQSTab_VdwLJFsw_VF_ref,        nbnxn_kernel_ElecQSTab_VdwLJPsw_VF_ref        },
 122     { nbnxn_kernel_ElecQSTabTwinCut_VdwLJ_VF_ref, nbnxn_kernel_ElecQSTabTwinCut_VdwLJFsw_VF_ref, nbnxn_kernel_ElecQSTabTwinCut_VdwLJPsw_VF_ref }
 123 };
 124
 125 p_nbk_func_ener p_nbk_c_energrp[coultNR][vdwtNR] =
 126 {
 127     { nbnxn_kernel_ElecRF_VdwLJ_VgrpF_ref,           nbnxn_kernel_ElecRF_VdwLJFsw_VgrpF_ref,           nbnxn_kernel_ElecRF_VdwLJPsw_VgrpF_ref           },
 128     { nbnxn_kernel_ElecQSTab_VdwLJ_VgrpF_ref,        nbnxn_kernel_ElecQSTab_VdwLJFsw_VgrpF_ref,        nbnxn_kernel_ElecQSTab_VdwLJPsw_VgrpF_ref        },
 129     { nbnxn_kernel_ElecQSTabTwinCut_VdwLJ_VgrpF_ref, nbnxn_kernel_ElecQSTabTwinCut_VdwLJFsw_VgrpF_ref, nbnxn_kernel_ElecQSTabTwinCut_VdwLJPsw_VgrpF_ref }
 130 };
 131
 132 void
 133 nbnxn_kernel_ref(const nbnxn_pairlist_set_t *nbl_list,
 134                  const nbnxn_atomdata_t     *nbat,
 135                  const interaction_const_t  *ic,
 136                  rvec                       *shift_vec,
 137                  int                         force_flags,
 138                  int                         clearF,
 139                  real                       *fshift,
 140                  real                       *Vc,
 141                  real                       *Vvdw)
 142 {
 143     int                nnbl;
 144     nbnxn_pairlist_t **nbl;
 145     int                coult;
 146     int                vdwt;
 147     int                nb;
 148
 149     nnbl = nbl_list->nnbl;
 150     nbl  = nbl_list->nbl;
 151
 152     if (EEL_RF(ic->eeltype) || ic->eeltype == eelCUT)
 153     {
 154         coult = coultRF;
 155     }
 156     else
 157     {
 158         if (ic->rcoulomb == ic->rvdw)
 159         {
 160             coult = coultTAB;
 161         }
 162         else
 163         {
 164             coult = coultTAB_TWIN;
 165         }
 166     }
 167
 168     switch (ic->vdw_modifier)
 169     {
 170         case eintmodPOTSHIFT:
 171         case eintmodNONE:
 172             vdwt = vdwtCUT;
 173             break;
 174         case eintmodFORCESWITCH:
 175             vdwt = vdwtFSWITCH;
 176             break;
 177         case eintmodPOTSWITCH:
 178             vdwt = vdwtPSWITCH;
 179             break;
 180         default:
 181             gmx_incons("Unsupported VdW modifier");
 182             break;
 183     }
 184
 185 #pragma omp parallel for schedule(static) num_threads(gmx_omp_nthreads_get(emntNonbonded))
 186     for (nb = 0; nb < nnbl; nb++)
 187     {
 188         nbnxn_atomdata_output_t *out;
 189         real                    *fshift_p;
 190
 191         out = &nbat->out[nb];
 192
 193         if (clearF == enbvClearFYes)
 194         {
 195             clear_f(nbat, nb, out->f);
 196         }
 197
 198         if ((force_flags & GMX_FORCE_VIRIAL) && nnbl == 1)
 199         {
 200             fshift_p = fshift;
 201         }
 202         else
 203         {
 204             fshift_p = out->fshift;
 205
 206             if (clearF == enbvClearFYes)
 207             {
 208                 clear_fshift(fshift_p);
 209             }
 210         }
 211
 212         if (!(force_flags & GMX_FORCE_ENERGY))
 213         {
 214             /* Don't calculate energies */
 215             p_nbk_c_noener[coult][vdwt](nbl[nb], nbat,
 216                                         ic,
 217                                         shift_vec,
 218                                         out->f,
 219                                         fshift_p);
 220         }
 221         else if (out->nV == 1)
 222         {
 223             /* No energy groups */
 224             out->Vvdw[0] = 0;
 225             out->Vc[0]   = 0;
 226
 227             p_nbk_c_ener[coult][vdwt](nbl[nb], nbat,
 228                                       ic,
 229                                       shift_vec,
 230                                       out->f,
 231                                       fshift_p,
 232                                       out->Vvdw,
 233                                       out->Vc);
 234         }
 235         else
 236         {
 237             /* Calculate energy group contributions */
 238             int i;
 239
 240             for (i = 0; i < out->nV; i++)
 241             {
 242                 out->Vvdw[i] = 0;
 243             }
 244             for (i = 0; i < out->nV; i++)
 245             {
 246                 out->Vc[i] = 0;
 247             }
 248
 249             p_nbk_c_energrp[coult][vdwt](nbl[nb], nbat,
 250                                          ic,
 251                                          shift_vec,
 252                                          out->f,
 253                                          fshift_p,
 254                                          out->Vvdw,
 255                                          out->Vc);
 256         }
 257     }
 258
 259     if (force_flags & GMX_FORCE_ENERGY)
 260     {
 261         reduce_energies_over_lists(nbat, nnbl, Vvdw, Vc);
 262     }
 263 }