src/gromacs/mdlib/nbnxn_kernels/nbnxn_kernel_ref.c

   1 /* -*- mode: c; tab-width: 4; indent-tabs-mode: nil; c-basic-offset: 4; c-file-style: "stroustrup"; -*-
   2  *
   3  *
   4  *                This source code is part of
   5  *
   6  *                 G   R   O   M   A   C   S
   7  *
   8  * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
   9  * Copyright (c) 2001-2009, The GROMACS Development Team
  10  *
  11  * Gromacs is a library for molecular simulation and trajectory analysis,
  12  * written by Erik Lindahl, David van der Spoel, Berk Hess, and others - for
  13  * a full list of developers and information, check out http://www.gromacs.org
  14  *
  15  * This program is free software; you can redistribute it and/or modify it under
  16  * the terms of the GNU Lesser General Public License as published by the Free
  17  * Software Foundation; either version 2 of the License, or (at your option) any
  18  * later version.
  19  * As a special exception, you may use this file as part of a free software
  20  * library without restriction.  Specifically, if other files instantiate
  21  * templates or use macros or inline functions from this file, or you compile
  22  * this file and link it with other files to produce an executable, this
  23  * file does not by itself cause the resulting executable to be covered by
  24  * the GNU Lesser General Public License.
  25  *
  26  * In plain-speak: do not worry about classes/macros/templates either - only
  27  * changes to the library have to be LGPL, not an application linking with it.
  28  *
  29  * To help fund GROMACS development, we humbly ask that you cite
  30  * the papers people have written on it - you can find them on the website!
  31  */
  32 #ifdef HAVE_CONFIG_H
  33 #include <config.h>
  34 #endif
  35
  36 #include <math.h>
  37
  38 #include "typedefs.h"
  39 #include "vec.h"
  40 #include "smalloc.h"
  41 #include "force.h"
  42 #include "gmx_omp_nthreads.h"
  43 #include "nbnxn_kernel_ref.h"
  44 #include "../nbnxn_consts.h"
  45 #include "nbnxn_kernel_common.h"
  46
  47 /* Analytical reaction-field kernels */
  48 #define CALC_COUL_RF
  49
  50 /* Include the force+energy kernels */
  51 #define CALC_ENERGIES
  52 #include "nbnxn_kernel_ref_outer.h"
  53 #undef CALC_ENERGIES
  54
  55 /* Include the force+energygroups kernels */
  56 #define CALC_ENERGIES
  57 #define ENERGY_GROUPS
  58 #include "nbnxn_kernel_ref_outer.h"
  59 #undef ENERGY_GROUPS
  60 #undef CALC_ENERGIES
  61
  62 /* Include the force only kernels */
  63 #include "nbnxn_kernel_ref_outer.h"
  64
  65 #undef CALC_COUL_RF
  66
  67
  68 /* Tabulated exclusion interaction electrostatics kernels */
  69 #define CALC_COUL_TAB
  70
  71 /* Include the force+energy kernels */
  72 #define CALC_ENERGIES
  73 #include "nbnxn_kernel_ref_outer.h"
  74 #undef CALC_ENERGIES
  75
  76 /* Include the force+energygroups kernels */
  77 #define CALC_ENERGIES
  78 #define ENERGY_GROUPS
  79 #include "nbnxn_kernel_ref_outer.h"
  80 #undef ENERGY_GROUPS
  81 #undef CALC_ENERGIES
  82
  83 /* Include the force only kernels */
  84 #include "nbnxn_kernel_ref_outer.h"
  85
  86 /* Twin-range cut-off kernels */
  87 #define VDW_CUTOFF_CHECK
  88
  89 /* Include the force+energy kernels */
  90 #define CALC_ENERGIES
  91 #include "nbnxn_kernel_ref_outer.h"
  92 #undef CALC_ENERGIES
  93
  94 /* Include the force+energygroups kernels */
  95 #define CALC_ENERGIES
  96 #define ENERGY_GROUPS
  97 #include "nbnxn_kernel_ref_outer.h"
  98 #undef ENERGY_GROUPS
  99 #undef CALC_ENERGIES
 100
 101 /* Include the force only kernels */
 102 #include "nbnxn_kernel_ref_outer.h"
 103
 104 #undef VDW_CUTOFF_CHECK
 105
 106 #undef CALC_COUL_TAB
 107
 108
 109 typedef void (*p_nbk_func_ener)(const nbnxn_pairlist_t     *nbl,
 110                                 const nbnxn_atomdata_t     *nbat,
 111                                 const interaction_const_t  *ic,
 112                                 rvec                       *shift_vec,
 113                                 real                       *f,
 114                                 real                       *fshift,
 115                                 real                       *Vvdw,
 116                                 real                       *Vc);
 117
 118 typedef void (*p_nbk_func_noener)(const nbnxn_pairlist_t     *nbl,
 119                                   const nbnxn_atomdata_t     *nbat,
 120                                   const interaction_const_t  *ic,
 121                                   rvec                       *shift_vec,
 122                                   real                       *f,
 123                                   real                       *fshift);
 124
 125 enum { coultRF, coultTAB, coultTAB_TWIN, coultNR };
 126
 127 p_nbk_func_ener p_nbk_c_ener[coultNR] =
 128 { nbnxn_kernel_ref_rf_ener,
 129   nbnxn_kernel_ref_tab_ener,
 130   nbnxn_kernel_ref_tab_twin_ener };
 131
 132 p_nbk_func_ener p_nbk_c_energrp[coultNR] =
 133 { nbnxn_kernel_ref_rf_energrp,
 134   nbnxn_kernel_ref_tab_energrp,
 135   nbnxn_kernel_ref_tab_twin_energrp};
 136
 137 p_nbk_func_noener p_nbk_c_noener[coultNR] =
 138 { nbnxn_kernel_ref_rf_noener,
 139   nbnxn_kernel_ref_tab_noener,
 140   nbnxn_kernel_ref_tab_twin_noener };
 141
 142 void
 143 nbnxn_kernel_ref(const nbnxn_pairlist_set_t *nbl_list,
 144                  const nbnxn_atomdata_t     *nbat,
 145                  const interaction_const_t  *ic,
 146                  rvec                       *shift_vec,
 147                  int                        force_flags,
 148                  int                        clearF,
 149                  real                       *fshift,
 150                  real                       *Vc,
 151                  real                       *Vvdw)
 152 {
 153     int              nnbl;
 154     nbnxn_pairlist_t **nbl;
 155     int coult;
 156     int nb;
 157
 158     nnbl = nbl_list->nnbl;
 159     nbl  = nbl_list->nbl;
 160
 161     if (EEL_RF(ic->eeltype) || ic->eeltype == eelCUT)
 162     {
 163         coult = coultRF;
 164     }
 165     else
 166     {
 167         if (ic->rcoulomb == ic->rvdw)
 168         {
 169             coult = coultTAB;
 170         }
 171         else
 172         {
 173             coult = coultTAB_TWIN;
 174         }
 175     }
 176
 177 #pragma omp parallel for schedule(static) num_threads(gmx_omp_nthreads_get(emntNonbonded))
 178     for(nb=0; nb<nnbl; nb++)
 179     {
 180         nbnxn_atomdata_output_t *out;
 181         real *fshift_p;
 182
 183         out = &nbat->out[nb];
 184
 185         if (clearF == enbvClearFYes)
 186         {
 187             clear_f(nbat,nb,out->f);
 188         }
 189
 190         if ((force_flags & GMX_FORCE_VIRIAL) && nnbl == 1)
 191         {
 192             fshift_p = fshift;
 193         }
 194         else
 195         {
 196             fshift_p = out->fshift;
 197
 198             if (clearF == enbvClearFYes)
 199             {
 200                 clear_fshift(fshift_p);
 201             }
 202         }
 203
 204         if (!(force_flags & GMX_FORCE_ENERGY))
 205         {
 206             /* Don't calculate energies */
 207             p_nbk_c_noener[coult](nbl[nb],nbat,
 208                                   ic,
 209                                   shift_vec,
 210                                   out->f,
 211                                   fshift_p);
 212         }
 213         else if (out->nV == 1)
 214         {
 215             /* No energy groups */
 216             out->Vvdw[0] = 0;
 217             out->Vc[0]   = 0;
 218
 219             p_nbk_c_ener[coult](nbl[nb],nbat,
 220                                 ic,
 221                                 shift_vec,
 222                                 out->f,
 223                                 fshift_p,
 224                                 out->Vvdw,
 225                                 out->Vc);
 226         }
 227         else
 228         {
 229             /* Calculate energy group contributions */
 230             int i;
 231
 232             for(i=0; i<out->nV; i++)
 233             {
 234                 out->Vvdw[i] = 0;
 235             }
 236             for(i=0; i<out->nV; i++)
 237             {
 238                 out->Vc[i] = 0;
 239             }
 240
 241             p_nbk_c_energrp[coult](nbl[nb],nbat,
 242                                    ic,
 243                                    shift_vec,
 244                                    out->f,
 245                                    fshift_p,
 246                                    out->Vvdw,
 247                                    out->Vc);
 248         }
 249     }
 250
 251     if (force_flags & GMX_FORCE_ENERGY)
 252     {
 253         reduce_energies_over_lists(nbat,nnbl,Vvdw,Vc);
 254     }
 255 }