src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecNone_VdwBhamSh_GeomP1P1_c.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014.2015,2017, 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,
  15  * but WITHOUT ANY WARRANTY; without even the implied warranty of
  16  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
  17  * Lesser General Public License for more details.
  18  *
  19  * You should have received a copy of the GNU Lesser General Public
  20  * License along with GROMACS; if not, see
  21  * http://www.gnu.org/licenses, or write to the Free Software Foundation,
  22  * Inc., 51 Franklin Street, Fifth Floor, Boston, MA  02110-1301  USA.
  23  *
  24  * If you want to redistribute modifications to GROMACS, please
  25  * consider that scientific software is very special. Version
  26  * control is crucial - bugs must be traceable. We will be happy to
  27  * consider code for inclusion in the official distribution, but
  28  * derived work must not be called official GROMACS. Details are found
  29  * in the README & COPYING files - if they are missing, get the
  30  * official version at http://www.gromacs.org.
  31  *
  32  * To help us fund GROMACS development, we humbly ask that you cite
  33  * the research papers on the package. Check out http://www.gromacs.org.
  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS c kernel generator.
  37  */
  38 #include "gmxpre.h"
  39
  40 #include "config.h"
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "gromacs/gmxlib/nrnb.h"
  46
  47 /*
  48  * Gromacs nonbonded kernel:   nb_kernel_ElecNone_VdwBhamSh_GeomP1P1_VF_c
  49  * Electrostatics interaction: None
  50  * VdW interaction:            Buckingham
  51  * Geometry:                   Particle-Particle
  52  * Calculate force/pot:        PotentialAndForce
  53  */
  54 void
  55 nb_kernel_ElecNone_VdwBhamSh_GeomP1P1_VF_c
  56                     (t_nblist                    * gmx_restrict       nlist,
  57                      rvec                        * gmx_restrict          xx,
  58                      rvec                        * gmx_restrict          ff,
  59                      struct t_forcerec           * gmx_restrict          fr,
  60                      t_mdatoms                   * gmx_restrict     mdatoms,
  61                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  62                      t_nrnb                      * gmx_restrict        nrnb)
  63 {
  64     int              i_shift_offset,i_coord_offset,j_coord_offset;
  65     int              j_index_start,j_index_end;
  66     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
  67     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
  68     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  69     real             *shiftvec,*fshift,*x,*f;
  70     int              vdwioffset0;
  71     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  72     int              vdwjidx0;
  73     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  74     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
  75     int              nvdwtype;
  76     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
  77     int              *vdwtype;
  78     real             *vdwparam;
  79
  80     x                = xx[0];
  81     f                = ff[0];
  82
  83     nri              = nlist->nri;
  84     iinr             = nlist->iinr;
  85     jindex           = nlist->jindex;
  86     jjnr             = nlist->jjnr;
  87     shiftidx         = nlist->shift;
  88     gid              = nlist->gid;
  89     shiftvec         = fr->shift_vec[0];
  90     fshift           = fr->fshift[0];
  91     nvdwtype         = fr->ntype;
  92     vdwparam         = fr->nbfp;
  93     vdwtype          = mdatoms->typeA;
  94
  95     rcutoff          = fr->ic->rvdw;
  96     rcutoff2         = rcutoff*rcutoff;
  97
  98     sh_vdw_invrcut6  = fr->ic->sh_invrc6;
  99     rvdw             = fr->ic->rvdw;
 100
 101     outeriter        = 0;
 102     inneriter        = 0;
 103
 104     /* Start outer loop over neighborlists */
 105     for(iidx=0; iidx<nri; iidx++)
 106     {
 107         /* Load shift vector for this list */
 108         i_shift_offset   = DIM*shiftidx[iidx];
 109         shX              = shiftvec[i_shift_offset+XX];
 110         shY              = shiftvec[i_shift_offset+YY];
 111         shZ              = shiftvec[i_shift_offset+ZZ];
 112
 113         /* Load limits for loop over neighbors */
 114         j_index_start    = jindex[iidx];
 115         j_index_end      = jindex[iidx+1];
 116
 117         /* Get outer coordinate index */
 118         inr              = iinr[iidx];
 119         i_coord_offset   = DIM*inr;
 120
 121         /* Load i particle coords and add shift vector */
 122         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 123         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 124         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 125
 126         fix0             = 0.0;
 127         fiy0             = 0.0;
 128         fiz0             = 0.0;
 129
 130         /* Load parameters for i particles */
 131         vdwioffset0      = 3*nvdwtype*vdwtype[inr+0];
 132
 133         /* Reset potential sums */
 134         vvdwsum          = 0.0;
 135
 136         /* Start inner kernel loop */
 137         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 138         {
 139             /* Get j neighbor index, and coordinate index */
 140             jnr              = jjnr[jidx];
 141             j_coord_offset   = DIM*jnr;
 142
 143             /* load j atom coordinates */
 144             jx0              = x[j_coord_offset+DIM*0+XX];
 145             jy0              = x[j_coord_offset+DIM*0+YY];
 146             jz0              = x[j_coord_offset+DIM*0+ZZ];
 147
 148             /* Calculate displacement vector */
 149             dx00             = ix0 - jx0;
 150             dy00             = iy0 - jy0;
 151             dz00             = iz0 - jz0;
 152
 153             /* Calculate squared distance and things based on it */
 154             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 155
 156             rinv00           = 1.0/sqrt(rsq00);
 157
 158             rinvsq00         = rinv00*rinv00;
 159
 160             /* Load parameters for j particles */
 161             vdwjidx0         = 3*vdwtype[jnr+0];
 162
 163             /**************************
 164              * CALCULATE INTERACTIONS *
 165              **************************/
 166
 167             if (rsq00<rcutoff2)
 168             {
 169
 170             r00              = rsq00*rinv00;
 171
 172             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 173             cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 174             cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 175
 176             /* BUCKINGHAM DISPERSION/REPULSION */
 177             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 178             vvdw6            = c6_00*rinvsix;
 179             br               = cexp2_00*r00;
 180             vvdwexp          = cexp1_00*exp(-br);
 181             vvdw             = (vvdwexp-cexp1_00*exp(-cexp2_00*rvdw)) - (vvdw6 - c6_00*sh_vdw_invrcut6)*(1.0/6.0);
 182             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 183
 184             /* Update potential sums from outer loop */
 185             vvdwsum         += vvdw;
 186
 187             fscal            = fvdw;
 188
 189             /* Calculate temporary vectorial force */
 190             tx               = fscal*dx00;
 191             ty               = fscal*dy00;
 192             tz               = fscal*dz00;
 193
 194             /* Update vectorial force */
 195             fix0            += tx;
 196             fiy0            += ty;
 197             fiz0            += tz;
 198             f[j_coord_offset+DIM*0+XX] -= tx;
 199             f[j_coord_offset+DIM*0+YY] -= ty;
 200             f[j_coord_offset+DIM*0+ZZ] -= tz;
 201
 202             }
 203
 204             /* Inner loop uses 92 flops */
 205         }
 206         /* End of innermost loop */
 207
 208         tx = ty = tz = 0;
 209         f[i_coord_offset+DIM*0+XX] += fix0;
 210         f[i_coord_offset+DIM*0+YY] += fiy0;
 211         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 212         tx                         += fix0;
 213         ty                         += fiy0;
 214         tz                         += fiz0;
 215         fshift[i_shift_offset+XX]  += tx;
 216         fshift[i_shift_offset+YY]  += ty;
 217         fshift[i_shift_offset+ZZ]  += tz;
 218
 219         ggid                        = gid[iidx];
 220         /* Update potential energies */
 221         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 222
 223         /* Increment number of inner iterations */
 224         inneriter                  += j_index_end - j_index_start;
 225
 226         /* Outer loop uses 13 flops */
 227     }
 228
 229     /* Increment number of outer iterations */
 230     outeriter        += nri;
 231
 232     /* Update outer/inner flops */
 233
 234     inc_nrnb(nrnb,eNR_NBKERNEL_VDW_VF,outeriter*13 + inneriter*92);
 235 }
 236 /*
 237  * Gromacs nonbonded kernel:   nb_kernel_ElecNone_VdwBhamSh_GeomP1P1_F_c
 238  * Electrostatics interaction: None
 239  * VdW interaction:            Buckingham
 240  * Geometry:                   Particle-Particle
 241  * Calculate force/pot:        Force
 242  */
 243 void
 244 nb_kernel_ElecNone_VdwBhamSh_GeomP1P1_F_c
 245                     (t_nblist                    * gmx_restrict       nlist,
 246                      rvec                        * gmx_restrict          xx,
 247                      rvec                        * gmx_restrict          ff,
 248                      struct t_forcerec           * gmx_restrict          fr,
 249                      t_mdatoms                   * gmx_restrict     mdatoms,
 250                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 251                      t_nrnb                      * gmx_restrict        nrnb)
 252 {
 253     int              i_shift_offset,i_coord_offset,j_coord_offset;
 254     int              j_index_start,j_index_end;
 255     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 256     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 257     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 258     real             *shiftvec,*fshift,*x,*f;
 259     int              vdwioffset0;
 260     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 261     int              vdwjidx0;
 262     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 263     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 264     int              nvdwtype;
 265     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 266     int              *vdwtype;
 267     real             *vdwparam;
 268
 269     x                = xx[0];
 270     f                = ff[0];
 271
 272     nri              = nlist->nri;
 273     iinr             = nlist->iinr;
 274     jindex           = nlist->jindex;
 275     jjnr             = nlist->jjnr;
 276     shiftidx         = nlist->shift;
 277     gid              = nlist->gid;
 278     shiftvec         = fr->shift_vec[0];
 279     fshift           = fr->fshift[0];
 280     nvdwtype         = fr->ntype;
 281     vdwparam         = fr->nbfp;
 282     vdwtype          = mdatoms->typeA;
 283
 284     rcutoff          = fr->ic->rvdw;
 285     rcutoff2         = rcutoff*rcutoff;
 286
 287     sh_vdw_invrcut6  = fr->ic->sh_invrc6;
 288     rvdw             = fr->ic->rvdw;
 289
 290     outeriter        = 0;
 291     inneriter        = 0;
 292
 293     /* Start outer loop over neighborlists */
 294     for(iidx=0; iidx<nri; iidx++)
 295     {
 296         /* Load shift vector for this list */
 297         i_shift_offset   = DIM*shiftidx[iidx];
 298         shX              = shiftvec[i_shift_offset+XX];
 299         shY              = shiftvec[i_shift_offset+YY];
 300         shZ              = shiftvec[i_shift_offset+ZZ];
 301
 302         /* Load limits for loop over neighbors */
 303         j_index_start    = jindex[iidx];
 304         j_index_end      = jindex[iidx+1];
 305
 306         /* Get outer coordinate index */
 307         inr              = iinr[iidx];
 308         i_coord_offset   = DIM*inr;
 309
 310         /* Load i particle coords and add shift vector */
 311         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 312         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 313         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 314
 315         fix0             = 0.0;
 316         fiy0             = 0.0;
 317         fiz0             = 0.0;
 318
 319         /* Load parameters for i particles */
 320         vdwioffset0      = 3*nvdwtype*vdwtype[inr+0];
 321
 322         /* Start inner kernel loop */
 323         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 324         {
 325             /* Get j neighbor index, and coordinate index */
 326             jnr              = jjnr[jidx];
 327             j_coord_offset   = DIM*jnr;
 328
 329             /* load j atom coordinates */
 330             jx0              = x[j_coord_offset+DIM*0+XX];
 331             jy0              = x[j_coord_offset+DIM*0+YY];
 332             jz0              = x[j_coord_offset+DIM*0+ZZ];
 333
 334             /* Calculate displacement vector */
 335             dx00             = ix0 - jx0;
 336             dy00             = iy0 - jy0;
 337             dz00             = iz0 - jz0;
 338
 339             /* Calculate squared distance and things based on it */
 340             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 341
 342             rinv00           = 1.0/sqrt(rsq00);
 343
 344             rinvsq00         = rinv00*rinv00;
 345
 346             /* Load parameters for j particles */
 347             vdwjidx0         = 3*vdwtype[jnr+0];
 348
 349             /**************************
 350              * CALCULATE INTERACTIONS *
 351              **************************/
 352
 353             if (rsq00<rcutoff2)
 354             {
 355
 356             r00              = rsq00*rinv00;
 357
 358             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 359             cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 360             cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 361
 362             /* BUCKINGHAM DISPERSION/REPULSION */
 363             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 364             vvdw6            = c6_00*rinvsix;
 365             br               = cexp2_00*r00;
 366             vvdwexp          = cexp1_00*exp(-br);
 367             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 368
 369             fscal            = fvdw;
 370
 371             /* Calculate temporary vectorial force */
 372             tx               = fscal*dx00;
 373             ty               = fscal*dy00;
 374             tz               = fscal*dz00;
 375
 376             /* Update vectorial force */
 377             fix0            += tx;
 378             fiy0            += ty;
 379             fiz0            += tz;
 380             f[j_coord_offset+DIM*0+XX] -= tx;
 381             f[j_coord_offset+DIM*0+YY] -= ty;
 382             f[j_coord_offset+DIM*0+ZZ] -= tz;
 383
 384             }
 385
 386             /* Inner loop uses 58 flops */
 387         }
 388         /* End of innermost loop */
 389
 390         tx = ty = tz = 0;
 391         f[i_coord_offset+DIM*0+XX] += fix0;
 392         f[i_coord_offset+DIM*0+YY] += fiy0;
 393         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 394         tx                         += fix0;
 395         ty                         += fiy0;
 396         tz                         += fiz0;
 397         fshift[i_shift_offset+XX]  += tx;
 398         fshift[i_shift_offset+YY]  += ty;
 399         fshift[i_shift_offset+ZZ]  += tz;
 400
 401         /* Increment number of inner iterations */
 402         inneriter                  += j_index_end - j_index_start;
 403
 404         /* Outer loop uses 12 flops */
 405     }
 406
 407     /* Increment number of outer iterations */
 408     outeriter        += nri;
 409
 410     /* Update outer/inner flops */
 411
 412     inc_nrnb(nrnb,eNR_NBKERNEL_VDW_F,outeriter*12 + inneriter*58);
 413 }