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 #include <assert.h>
  41
  42 #include "typedefs.h"
  43 #include "vec.h"
  44 #include "gromacs/utility/smalloc.h"
  45 #include "force.h"
  46 #include "gmx_omp_nthreads.h"
  47 #include "nbnxn_kernel_ref.h"
  48 #include "../nbnxn_consts.h"
  49 #include "nbnxn_kernel_common.h"
  50
  51 /*! \brief Typedefs for declaring lookup tables of kernel functions.
  52  */
  53
  54 typedef void (*p_nbk_func_noener)(const nbnxn_pairlist_t     *nbl,
  55                                   const nbnxn_atomdata_t     *nbat,
  56                                   const interaction_const_t  *ic,
  57                                   rvec                       *shift_vec,
  58                                   real                       *f,
  59                                   real                       *fshift);
  60
  61 typedef void (*p_nbk_func_ener)(const nbnxn_pairlist_t     *nbl,
  62                                 const nbnxn_atomdata_t     *nbat,
  63                                 const interaction_const_t  *ic,
  64                                 rvec                       *shift_vec,
  65                                 real                       *f,
  66                                 real                       *fshift,
  67                                 real                       *Vvdw,
  68                                 real                       *Vc);
  69
  70 /* Analytical reaction-field kernels */
  71 #define CALC_COUL_RF
  72 #define LJ_CUT
  73 #include "nbnxn_kernel_ref_includes.h"
  74 #undef LJ_CUT
  75 #define LJ_FORCE_SWITCH
  76 #include "nbnxn_kernel_ref_includes.h"
  77 #undef LJ_FORCE_SWITCH
  78 #define LJ_POT_SWITCH
  79 #include "nbnxn_kernel_ref_includes.h"
  80 #undef LJ_POT_SWITCH
  81 #define LJ_EWALD
  82 #define LJ_CUT
  83 #define LJ_EWALD_COMB_GEOM
  84 #include "nbnxn_kernel_ref_includes.h"
  85 #undef LJ_EWALD_COMB_GEOM
  86 #define LJ_EWALD_COMB_LB
  87 #include "nbnxn_kernel_ref_includes.h"
  88 #undef LJ_EWALD_COMB_LB
  89 #undef LJ_CUT
  90 #undef LJ_EWALD
  91 #undef CALC_COUL_RF
  92
  93
  94 /* Tabulated exclusion interaction electrostatics kernels */
  95 #define CALC_COUL_TAB
  96 #define LJ_CUT
  97 #include "nbnxn_kernel_ref_includes.h"
  98 #undef LJ_CUT
  99 #define LJ_FORCE_SWITCH
 100 #include "nbnxn_kernel_ref_includes.h"
 101 #undef LJ_FORCE_SWITCH
 102 #define LJ_POT_SWITCH
 103 #include "nbnxn_kernel_ref_includes.h"
 104 #undef LJ_POT_SWITCH
 105 #define LJ_EWALD
 106 #define LJ_CUT
 107 #define LJ_EWALD_COMB_GEOM
 108 #include "nbnxn_kernel_ref_includes.h"
 109 #undef LJ_EWALD_COMB_GEOM
 110 #define LJ_EWALD_COMB_LB
 111 #include "nbnxn_kernel_ref_includes.h"
 112 #undef LJ_EWALD_COMB_LB
 113 #undef LJ_CUT
 114 #undef LJ_EWALD
 115 /* Twin-range cut-off kernels */
 116 #define VDW_CUTOFF_CHECK
 117 #define LJ_CUT
 118 #include "nbnxn_kernel_ref_includes.h"
 119 #undef LJ_CUT
 120 #define LJ_FORCE_SWITCH
 121 #include "nbnxn_kernel_ref_includes.h"
 122 #undef LJ_FORCE_SWITCH
 123 #define LJ_POT_SWITCH
 124 #include "nbnxn_kernel_ref_includes.h"
 125 #undef LJ_POT_SWITCH
 126 #define LJ_EWALD
 127 #define LJ_CUT
 128 #define LJ_EWALD_COMB_GEOM
 129 #include "nbnxn_kernel_ref_includes.h"
 130 #undef LJ_EWALD_COMB_GEOM
 131 #define LJ_EWALD_COMB_LB
 132 #include "nbnxn_kernel_ref_includes.h"
 133 #undef LJ_EWALD_COMB_LB
 134 #undef LJ_CUT
 135 #undef LJ_EWALD
 136 #undef VDW_CUTOFF_CHECK
 137 #undef CALC_COUL_TAB
 138
 139
 140 enum {
 141     coultRF, coultTAB, coultTAB_TWIN, coultNR
 142 };
 143
 144 enum {
 145     vdwtCUT, vdwtFSWITCH, vdwtPSWITCH, vdwtEWALDGEOM, vdwtEWALDLB, vdwtNR
 146 };
 147
 148 p_nbk_func_noener p_nbk_c_noener[coultNR][vdwtNR] =
 149 {
 150     { nbnxn_kernel_ElecRF_VdwLJ_F_ref,           nbnxn_kernel_ElecRF_VdwLJFsw_F_ref,           nbnxn_kernel_ElecRF_VdwLJPsw_F_ref,           nbnxn_kernel_ElecRF_VdwLJEwCombGeom_F_ref,           nbnxn_kernel_ElecRF_VdwLJEwCombLB_F_ref           },
 151     { nbnxn_kernel_ElecQSTab_VdwLJ_F_ref,        nbnxn_kernel_ElecQSTab_VdwLJFsw_F_ref,        nbnxn_kernel_ElecQSTab_VdwLJPsw_F_ref,        nbnxn_kernel_ElecQSTab_VdwLJEwCombGeom_F_ref,        nbnxn_kernel_ElecQSTab_VdwLJEwCombLB_F_ref        },
 152     { nbnxn_kernel_ElecQSTabTwinCut_VdwLJ_F_ref, nbnxn_kernel_ElecQSTabTwinCut_VdwLJFsw_F_ref, nbnxn_kernel_ElecQSTabTwinCut_VdwLJPsw_F_ref, nbnxn_kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_F_ref, nbnxn_kernel_ElecQSTabTwinCut_VdwLJEwCombLB_F_ref }
 153 };
 154
 155 p_nbk_func_ener p_nbk_c_ener[coultNR][vdwtNR] =
 156 {
 157     { nbnxn_kernel_ElecRF_VdwLJ_VF_ref,           nbnxn_kernel_ElecRF_VdwLJFsw_VF_ref,           nbnxn_kernel_ElecRF_VdwLJPsw_VF_ref,           nbnxn_kernel_ElecRF_VdwLJEwCombGeom_VF_ref,           nbnxn_kernel_ElecRF_VdwLJEwCombLB_VF_ref            },
 158     { nbnxn_kernel_ElecQSTab_VdwLJ_VF_ref,        nbnxn_kernel_ElecQSTab_VdwLJFsw_VF_ref,        nbnxn_kernel_ElecQSTab_VdwLJPsw_VF_ref,        nbnxn_kernel_ElecQSTab_VdwLJEwCombGeom_VF_ref,        nbnxn_kernel_ElecQSTab_VdwLJEwCombLB_VF_ref         },
 159     { nbnxn_kernel_ElecQSTabTwinCut_VdwLJ_VF_ref, nbnxn_kernel_ElecQSTabTwinCut_VdwLJFsw_VF_ref, nbnxn_kernel_ElecQSTabTwinCut_VdwLJPsw_VF_ref, nbnxn_kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VF_ref, nbnxn_kernel_ElecQSTabTwinCut_VdwLJEwCombLB_VF_ref  }
 160 };
 161
 162 p_nbk_func_ener p_nbk_c_energrp[coultNR][vdwtNR] =
 163 {
 164     { nbnxn_kernel_ElecRF_VdwLJ_VgrpF_ref,           nbnxn_kernel_ElecRF_VdwLJFsw_VgrpF_ref,           nbnxn_kernel_ElecRF_VdwLJPsw_VgrpF_ref,           nbnxn_kernel_ElecRF_VdwLJEwCombGeom_VgrpF_ref,           nbnxn_kernel_ElecRF_VdwLJEwCombLB_VgrpF_ref           },
 165     { nbnxn_kernel_ElecQSTab_VdwLJ_VgrpF_ref,        nbnxn_kernel_ElecQSTab_VdwLJFsw_VgrpF_ref,        nbnxn_kernel_ElecQSTab_VdwLJPsw_VgrpF_ref,        nbnxn_kernel_ElecQSTab_VdwLJEwCombGeom_VgrpF_ref,        nbnxn_kernel_ElecQSTab_VdwLJEwCombLB_VgrpF_ref        },
 166     { nbnxn_kernel_ElecQSTabTwinCut_VdwLJ_VgrpF_ref, nbnxn_kernel_ElecQSTabTwinCut_VdwLJFsw_VgrpF_ref, nbnxn_kernel_ElecQSTabTwinCut_VdwLJPsw_VgrpF_ref, nbnxn_kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VgrpF_ref, nbnxn_kernel_ElecQSTabTwinCut_VdwLJEwCombLB_VgrpF_ref }
 167 };
 168
 169 void
 170 nbnxn_kernel_ref(const nbnxn_pairlist_set_t *nbl_list,
 171                  const nbnxn_atomdata_t     *nbat,
 172                  const interaction_const_t  *ic,
 173                  rvec                       *shift_vec,
 174                  int                         force_flags,
 175                  int                         clearF,
 176                  real                       *fshift,
 177                  real                       *Vc,
 178                  real                       *Vvdw)
 179 {
 180     int                nnbl;
 181     nbnxn_pairlist_t **nbl;
 182     int                coult;
 183     int                vdwt;
 184     int                nb;
 185     int                nthreads gmx_unused;
 186
 187     nnbl = nbl_list->nnbl;
 188     nbl  = nbl_list->nbl;
 189
 190     if (EEL_RF(ic->eeltype) || ic->eeltype == eelCUT)
 191     {
 192         coult = coultRF;
 193     }
 194     else
 195     {
 196         if (ic->rcoulomb == ic->rvdw)
 197         {
 198             coult = coultTAB;
 199         }
 200         else
 201         {
 202             coult = coultTAB_TWIN;
 203         }
 204     }
 205
 206     if (ic->vdwtype == evdwCUT)
 207     {
 208         switch (ic->vdw_modifier)
 209         {
 210             case eintmodPOTSHIFT:
 211             case eintmodNONE:
 212                 vdwt = vdwtCUT;
 213                 break;
 214             case eintmodFORCESWITCH:
 215                 vdwt = vdwtFSWITCH;
 216                 break;
 217             case eintmodPOTSWITCH:
 218                 vdwt = vdwtPSWITCH;
 219                 break;
 220             default:
 221                 gmx_incons("Unsupported VdW modifier");
 222                 break;
 223         }
 224     }
 225     else if (ic->vdwtype == evdwPME)
 226     {
 227         if (ic->ljpme_comb_rule == ljcrGEOM)
 228         {
 229             assert(nbat->comb_rule == ljcrGEOM);
 230             vdwt = vdwtEWALDGEOM;
 231         }
 232         else
 233         {
 234             assert(nbat->comb_rule == ljcrLB);
 235             vdwt = vdwtEWALDLB;
 236         }
 237     }
 238     else
 239     {
 240         gmx_incons("Unsupported vdwtype in nbnxn reference kernel");
 241     }
 242
 243     nthreads = gmx_omp_nthreads_get(emntNonbonded);
 244 #pragma omp parallel for schedule(static) num_threads(nthreads)
 245     for (nb = 0; nb < nnbl; nb++)
 246     {
 247         nbnxn_atomdata_output_t *out;
 248         real                    *fshift_p;
 249
 250         out = &nbat->out[nb];
 251
 252         if (clearF == enbvClearFYes)
 253         {
 254             clear_f(nbat, nb, out->f);
 255         }
 256
 257         if ((force_flags & GMX_FORCE_VIRIAL) && nnbl == 1)
 258         {
 259             fshift_p = fshift;
 260         }
 261         else
 262         {
 263             fshift_p = out->fshift;
 264
 265             if (clearF == enbvClearFYes)
 266             {
 267                 clear_fshift(fshift_p);
 268             }
 269         }
 270
 271         if (!(force_flags & GMX_FORCE_ENERGY))
 272         {
 273             /* Don't calculate energies */
 274             p_nbk_c_noener[coult][vdwt](nbl[nb], nbat,
 275                                         ic,
 276                                         shift_vec,
 277                                         out->f,
 278                                         fshift_p);
 279         }
 280         else if (out->nV == 1)
 281         {
 282             /* No energy groups */
 283             out->Vvdw[0] = 0;
 284             out->Vc[0]   = 0;
 285
 286             p_nbk_c_ener[coult][vdwt](nbl[nb], nbat,
 287                                       ic,
 288                                       shift_vec,
 289                                       out->f,
 290                                       fshift_p,
 291                                       out->Vvdw,
 292                                       out->Vc);
 293         }
 294         else
 295         {
 296             /* Calculate energy group contributions */
 297             int i;
 298
 299             for (i = 0; i < out->nV; i++)
 300             {
 301                 out->Vvdw[i] = 0;
 302             }
 303             for (i = 0; i < out->nV; i++)
 304             {
 305                 out->Vc[i] = 0;
 306             }
 307
 308             p_nbk_c_energrp[coult][vdwt](nbl[nb], nbat,
 309                                          ic,
 310                                          shift_vec,
 311                                          out->f,
 312                                          fshift_p,
 313                                          out->Vvdw,
 314                                          out->Vc);
 315         }
 316     }
 317
 318     if (force_flags & GMX_FORCE_ENERGY)
 319     {
 320         reduce_energies_over_lists(nbat, nnbl, Vvdw, Vc);
 321     }
 322 }