src/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecCoul_VdwBham_GeomW3P1_c.c

   1 /*
   2  * Note: this file was generated by the Gromacs c kernel generator.
   3  *
   4  *                This source code is part of
   5  *
   6  *                 G   R   O   M   A   C   S
   7  *
   8  * Copyright (c) 2001-2012, The GROMACS Development Team
   9  *
  10  * Gromacs is a library for molecular simulation and trajectory analysis,
  11  * written by Erik Lindahl, David van der Spoel, Berk Hess, and others - for
  12  * a full list of developers and information, check out http://www.gromacs.org
  13  *
  14  * This program is free software; you can redistribute it and/or modify it under
  15  * the terms of the GNU Lesser General Public License as published by the Free
  16  * Software Foundation; either version 2 of the License, or (at your option) any
  17  * later version.
  18  *
  19  * To help fund GROMACS development, we humbly ask that you cite
  20  * the papers people have written on it - you can find them on the website.
  21  */
  22 #ifdef HAVE_CONFIG_H
  23 #include <config.h>
  24 #endif
  25
  26 #include <math.h>
  27
  28 #include "../nb_kernel.h"
  29 #include "types/simple.h"
  30 #include "vec.h"
  31 #include "nrnb.h"
  32
  33 /*
  34  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwBham_GeomW3P1_VF_c
  35  * Electrostatics interaction: Coulomb
  36  * VdW interaction:            Buckingham
  37  * Geometry:                   Water3-Particle
  38  * Calculate force/pot:        PotentialAndForce
  39  */
  40 void
  41 nb_kernel_ElecCoul_VdwBham_GeomW3P1_VF_c
  42                     (t_nblist * gmx_restrict                nlist,
  43                      rvec * gmx_restrict                    xx,
  44                      rvec * gmx_restrict                    ff,
  45                      t_forcerec * gmx_restrict              fr,
  46                      t_mdatoms * gmx_restrict               mdatoms,
  47                      nb_kernel_data_t * gmx_restrict        kernel_data,
  48                      t_nrnb * gmx_restrict                  nrnb)
  49 {
  50     int              i_shift_offset,i_coord_offset,j_coord_offset;
  51     int              j_index_start,j_index_end;
  52     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
  53     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
  54     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  55     real             *shiftvec,*fshift,*x,*f;
  56     int              vdwioffset0;
  57     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  58     int              vdwioffset1;
  59     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  60     int              vdwioffset2;
  61     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  62     int              vdwjidx0;
  63     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  64     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
  65     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
  66     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
  67     real             velec,felec,velecsum,facel,crf,krf,krf2;
  68     real             *charge;
  69     int              nvdwtype;
  70     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
  71     int              *vdwtype;
  72     real             *vdwparam;
  73
  74     x                = xx[0];
  75     f                = ff[0];
  76
  77     nri              = nlist->nri;
  78     iinr             = nlist->iinr;
  79     jindex           = nlist->jindex;
  80     jjnr             = nlist->jjnr;
  81     shiftidx         = nlist->shift;
  82     gid              = nlist->gid;
  83     shiftvec         = fr->shift_vec[0];
  84     fshift           = fr->fshift[0];
  85     facel            = fr->epsfac;
  86     charge           = mdatoms->chargeA;
  87     nvdwtype         = fr->ntype;
  88     vdwparam         = fr->nbfp;
  89     vdwtype          = mdatoms->typeA;
  90
  91     /* Setup water-specific parameters */
  92     inr              = nlist->iinr[0];
  93     iq0              = facel*charge[inr+0];
  94     iq1              = facel*charge[inr+1];
  95     iq2              = facel*charge[inr+2];
  96     vdwioffset0      = 3*nvdwtype*vdwtype[inr+0];
  97
  98     outeriter        = 0;
  99     inneriter        = 0;
 100
 101     /* Start outer loop over neighborlists */
 102     for(iidx=0; iidx<nri; iidx++)
 103     {
 104         /* Load shift vector for this list */
 105         i_shift_offset   = DIM*shiftidx[iidx];
 106         shX              = shiftvec[i_shift_offset+XX];
 107         shY              = shiftvec[i_shift_offset+YY];
 108         shZ              = shiftvec[i_shift_offset+ZZ];
 109
 110         /* Load limits for loop over neighbors */
 111         j_index_start    = jindex[iidx];
 112         j_index_end      = jindex[iidx+1];
 113
 114         /* Get outer coordinate index */
 115         inr              = iinr[iidx];
 116         i_coord_offset   = DIM*inr;
 117
 118         /* Load i particle coords and add shift vector */
 119         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 120         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 121         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 122         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 123         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 124         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 125         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 126         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 127         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 128
 129         fix0             = 0.0;
 130         fiy0             = 0.0;
 131         fiz0             = 0.0;
 132         fix1             = 0.0;
 133         fiy1             = 0.0;
 134         fiz1             = 0.0;
 135         fix2             = 0.0;
 136         fiy2             = 0.0;
 137         fiz2             = 0.0;
 138
 139         /* Reset potential sums */
 140         velecsum         = 0.0;
 141         vvdwsum          = 0.0;
 142
 143         /* Start inner kernel loop */
 144         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 145         {
 146             /* Get j neighbor index, and coordinate index */
 147             jnr              = jjnr[jidx];
 148             j_coord_offset   = DIM*jnr;
 149
 150             /* load j atom coordinates */
 151             jx0              = x[j_coord_offset+DIM*0+XX];
 152             jy0              = x[j_coord_offset+DIM*0+YY];
 153             jz0              = x[j_coord_offset+DIM*0+ZZ];
 154
 155             /* Calculate displacement vector */
 156             dx00             = ix0 - jx0;
 157             dy00             = iy0 - jy0;
 158             dz00             = iz0 - jz0;
 159             dx10             = ix1 - jx0;
 160             dy10             = iy1 - jy0;
 161             dz10             = iz1 - jz0;
 162             dx20             = ix2 - jx0;
 163             dy20             = iy2 - jy0;
 164             dz20             = iz2 - jz0;
 165
 166             /* Calculate squared distance and things based on it */
 167             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 168             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 169             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 170
 171             rinv00           = gmx_invsqrt(rsq00);
 172             rinv10           = gmx_invsqrt(rsq10);
 173             rinv20           = gmx_invsqrt(rsq20);
 174
 175             rinvsq00         = rinv00*rinv00;
 176             rinvsq10         = rinv10*rinv10;
 177             rinvsq20         = rinv20*rinv20;
 178
 179             /* Load parameters for j particles */
 180             jq0              = charge[jnr+0];
 181             vdwjidx0         = 3*vdwtype[jnr+0];
 182
 183             /**************************
 184              * CALCULATE INTERACTIONS *
 185              **************************/
 186
 187             r00              = rsq00*rinv00;
 188
 189             qq00             = iq0*jq0;
 190             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 191             cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 192             cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 193
 194             /* COULOMB ELECTROSTATICS */
 195             velec            = qq00*rinv00;
 196             felec            = velec*rinvsq00;
 197
 198             /* BUCKINGHAM DISPERSION/REPULSION */
 199             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 200             vvdw6            = c6_00*rinvsix;
 201             br               = cexp2_00*r00;
 202             vvdwexp          = cexp1_00*exp(-br);
 203             vvdw             = vvdwexp - vvdw6*(1.0/6.0);
 204             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 205
 206             /* Update potential sums from outer loop */
 207             velecsum        += velec;
 208             vvdwsum         += vvdw;
 209
 210             fscal            = felec+fvdw;
 211
 212             /* Calculate temporary vectorial force */
 213             tx               = fscal*dx00;
 214             ty               = fscal*dy00;
 215             tz               = fscal*dz00;
 216
 217             /* Update vectorial force */
 218             fix0            += tx;
 219             fiy0            += ty;
 220             fiz0            += tz;
 221             f[j_coord_offset+DIM*0+XX] -= tx;
 222             f[j_coord_offset+DIM*0+YY] -= ty;
 223             f[j_coord_offset+DIM*0+ZZ] -= tz;
 224
 225             /**************************
 226              * CALCULATE INTERACTIONS *
 227              **************************/
 228
 229             qq10             = iq1*jq0;
 230
 231             /* COULOMB ELECTROSTATICS */
 232             velec            = qq10*rinv10;
 233             felec            = velec*rinvsq10;
 234
 235             /* Update potential sums from outer loop */
 236             velecsum        += velec;
 237
 238             fscal            = felec;
 239
 240             /* Calculate temporary vectorial force */
 241             tx               = fscal*dx10;
 242             ty               = fscal*dy10;
 243             tz               = fscal*dz10;
 244
 245             /* Update vectorial force */
 246             fix1            += tx;
 247             fiy1            += ty;
 248             fiz1            += tz;
 249             f[j_coord_offset+DIM*0+XX] -= tx;
 250             f[j_coord_offset+DIM*0+YY] -= ty;
 251             f[j_coord_offset+DIM*0+ZZ] -= tz;
 252
 253             /**************************
 254              * CALCULATE INTERACTIONS *
 255              **************************/
 256
 257             qq20             = iq2*jq0;
 258
 259             /* COULOMB ELECTROSTATICS */
 260             velec            = qq20*rinv20;
 261             felec            = velec*rinvsq20;
 262
 263             /* Update potential sums from outer loop */
 264             velecsum        += velec;
 265
 266             fscal            = felec;
 267
 268             /* Calculate temporary vectorial force */
 269             tx               = fscal*dx20;
 270             ty               = fscal*dy20;
 271             tz               = fscal*dz20;
 272
 273             /* Update vectorial force */
 274             fix2            += tx;
 275             fiy2            += ty;
 276             fiz2            += tz;
 277             f[j_coord_offset+DIM*0+XX] -= tx;
 278             f[j_coord_offset+DIM*0+YY] -= ty;
 279             f[j_coord_offset+DIM*0+ZZ] -= tz;
 280
 281             /* Inner loop uses 123 flops */
 282         }
 283         /* End of innermost loop */
 284
 285         tx = ty = tz = 0;
 286         f[i_coord_offset+DIM*0+XX] += fix0;
 287         f[i_coord_offset+DIM*0+YY] += fiy0;
 288         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 289         tx                         += fix0;
 290         ty                         += fiy0;
 291         tz                         += fiz0;
 292         f[i_coord_offset+DIM*1+XX] += fix1;
 293         f[i_coord_offset+DIM*1+YY] += fiy1;
 294         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 295         tx                         += fix1;
 296         ty                         += fiy1;
 297         tz                         += fiz1;
 298         f[i_coord_offset+DIM*2+XX] += fix2;
 299         f[i_coord_offset+DIM*2+YY] += fiy2;
 300         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 301         tx                         += fix2;
 302         ty                         += fiy2;
 303         tz                         += fiz2;
 304         fshift[i_shift_offset+XX]  += tx;
 305         fshift[i_shift_offset+YY]  += ty;
 306         fshift[i_shift_offset+ZZ]  += tz;
 307
 308         ggid                        = gid[iidx];
 309         /* Update potential energies */
 310         kernel_data->energygrp_elec[ggid] += velecsum;
 311         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 312
 313         /* Increment number of inner iterations */
 314         inneriter                  += j_index_end - j_index_start;
 315
 316         /* Outer loop uses 32 flops */
 317     }
 318
 319     /* Increment number of outer iterations */
 320     outeriter        += nri;
 321
 322     /* Update outer/inner flops */
 323
 324     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*32 + inneriter*123);
 325 }
 326 /*
 327  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwBham_GeomW3P1_F_c
 328  * Electrostatics interaction: Coulomb
 329  * VdW interaction:            Buckingham
 330  * Geometry:                   Water3-Particle
 331  * Calculate force/pot:        Force
 332  */
 333 void
 334 nb_kernel_ElecCoul_VdwBham_GeomW3P1_F_c
 335                     (t_nblist * gmx_restrict                nlist,
 336                      rvec * gmx_restrict                    xx,
 337                      rvec * gmx_restrict                    ff,
 338                      t_forcerec * gmx_restrict              fr,
 339                      t_mdatoms * gmx_restrict               mdatoms,
 340                      nb_kernel_data_t * gmx_restrict        kernel_data,
 341                      t_nrnb * gmx_restrict                  nrnb)
 342 {
 343     int              i_shift_offset,i_coord_offset,j_coord_offset;
 344     int              j_index_start,j_index_end;
 345     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 346     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 347     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 348     real             *shiftvec,*fshift,*x,*f;
 349     int              vdwioffset0;
 350     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 351     int              vdwioffset1;
 352     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 353     int              vdwioffset2;
 354     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 355     int              vdwjidx0;
 356     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 357     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 358     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
 359     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
 360     real             velec,felec,velecsum,facel,crf,krf,krf2;
 361     real             *charge;
 362     int              nvdwtype;
 363     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 364     int              *vdwtype;
 365     real             *vdwparam;
 366
 367     x                = xx[0];
 368     f                = ff[0];
 369
 370     nri              = nlist->nri;
 371     iinr             = nlist->iinr;
 372     jindex           = nlist->jindex;
 373     jjnr             = nlist->jjnr;
 374     shiftidx         = nlist->shift;
 375     gid              = nlist->gid;
 376     shiftvec         = fr->shift_vec[0];
 377     fshift           = fr->fshift[0];
 378     facel            = fr->epsfac;
 379     charge           = mdatoms->chargeA;
 380     nvdwtype         = fr->ntype;
 381     vdwparam         = fr->nbfp;
 382     vdwtype          = mdatoms->typeA;
 383
 384     /* Setup water-specific parameters */
 385     inr              = nlist->iinr[0];
 386     iq0              = facel*charge[inr+0];
 387     iq1              = facel*charge[inr+1];
 388     iq2              = facel*charge[inr+2];
 389     vdwioffset0      = 3*nvdwtype*vdwtype[inr+0];
 390
 391     outeriter        = 0;
 392     inneriter        = 0;
 393
 394     /* Start outer loop over neighborlists */
 395     for(iidx=0; iidx<nri; iidx++)
 396     {
 397         /* Load shift vector for this list */
 398         i_shift_offset   = DIM*shiftidx[iidx];
 399         shX              = shiftvec[i_shift_offset+XX];
 400         shY              = shiftvec[i_shift_offset+YY];
 401         shZ              = shiftvec[i_shift_offset+ZZ];
 402
 403         /* Load limits for loop over neighbors */
 404         j_index_start    = jindex[iidx];
 405         j_index_end      = jindex[iidx+1];
 406
 407         /* Get outer coordinate index */
 408         inr              = iinr[iidx];
 409         i_coord_offset   = DIM*inr;
 410
 411         /* Load i particle coords and add shift vector */
 412         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 413         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 414         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 415         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 416         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 417         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 418         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 419         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 420         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 421
 422         fix0             = 0.0;
 423         fiy0             = 0.0;
 424         fiz0             = 0.0;
 425         fix1             = 0.0;
 426         fiy1             = 0.0;
 427         fiz1             = 0.0;
 428         fix2             = 0.0;
 429         fiy2             = 0.0;
 430         fiz2             = 0.0;
 431
 432         /* Start inner kernel loop */
 433         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 434         {
 435             /* Get j neighbor index, and coordinate index */
 436             jnr              = jjnr[jidx];
 437             j_coord_offset   = DIM*jnr;
 438
 439             /* load j atom coordinates */
 440             jx0              = x[j_coord_offset+DIM*0+XX];
 441             jy0              = x[j_coord_offset+DIM*0+YY];
 442             jz0              = x[j_coord_offset+DIM*0+ZZ];
 443
 444             /* Calculate displacement vector */
 445             dx00             = ix0 - jx0;
 446             dy00             = iy0 - jy0;
 447             dz00             = iz0 - jz0;
 448             dx10             = ix1 - jx0;
 449             dy10             = iy1 - jy0;
 450             dz10             = iz1 - jz0;
 451             dx20             = ix2 - jx0;
 452             dy20             = iy2 - jy0;
 453             dz20             = iz2 - jz0;
 454
 455             /* Calculate squared distance and things based on it */
 456             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 457             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 458             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 459
 460             rinv00           = gmx_invsqrt(rsq00);
 461             rinv10           = gmx_invsqrt(rsq10);
 462             rinv20           = gmx_invsqrt(rsq20);
 463
 464             rinvsq00         = rinv00*rinv00;
 465             rinvsq10         = rinv10*rinv10;
 466             rinvsq20         = rinv20*rinv20;
 467
 468             /* Load parameters for j particles */
 469             jq0              = charge[jnr+0];
 470             vdwjidx0         = 3*vdwtype[jnr+0];
 471
 472             /**************************
 473              * CALCULATE INTERACTIONS *
 474              **************************/
 475
 476             r00              = rsq00*rinv00;
 477
 478             qq00             = iq0*jq0;
 479             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 480             cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 481             cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 482
 483             /* COULOMB ELECTROSTATICS */
 484             velec            = qq00*rinv00;
 485             felec            = velec*rinvsq00;
 486
 487             /* BUCKINGHAM DISPERSION/REPULSION */
 488             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 489             vvdw6            = c6_00*rinvsix;
 490             br               = cexp2_00*r00;
 491             vvdwexp          = cexp1_00*exp(-br);
 492             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 493
 494             fscal            = felec+fvdw;
 495
 496             /* Calculate temporary vectorial force */
 497             tx               = fscal*dx00;
 498             ty               = fscal*dy00;
 499             tz               = fscal*dz00;
 500
 501             /* Update vectorial force */
 502             fix0            += tx;
 503             fiy0            += ty;
 504             fiz0            += tz;
 505             f[j_coord_offset+DIM*0+XX] -= tx;
 506             f[j_coord_offset+DIM*0+YY] -= ty;
 507             f[j_coord_offset+DIM*0+ZZ] -= tz;
 508
 509             /**************************
 510              * CALCULATE INTERACTIONS *
 511              **************************/
 512
 513             qq10             = iq1*jq0;
 514
 515             /* COULOMB ELECTROSTATICS */
 516             velec            = qq10*rinv10;
 517             felec            = velec*rinvsq10;
 518
 519             fscal            = felec;
 520
 521             /* Calculate temporary vectorial force */
 522             tx               = fscal*dx10;
 523             ty               = fscal*dy10;
 524             tz               = fscal*dz10;
 525
 526             /* Update vectorial force */
 527             fix1            += tx;
 528             fiy1            += ty;
 529             fiz1            += tz;
 530             f[j_coord_offset+DIM*0+XX] -= tx;
 531             f[j_coord_offset+DIM*0+YY] -= ty;
 532             f[j_coord_offset+DIM*0+ZZ] -= tz;
 533
 534             /**************************
 535              * CALCULATE INTERACTIONS *
 536              **************************/
 537
 538             qq20             = iq2*jq0;
 539
 540             /* COULOMB ELECTROSTATICS */
 541             velec            = qq20*rinv20;
 542             felec            = velec*rinvsq20;
 543
 544             fscal            = felec;
 545
 546             /* Calculate temporary vectorial force */
 547             tx               = fscal*dx20;
 548             ty               = fscal*dy20;
 549             tz               = fscal*dz20;
 550
 551             /* Update vectorial force */
 552             fix2            += tx;
 553             fiy2            += ty;
 554             fiz2            += tz;
 555             f[j_coord_offset+DIM*0+XX] -= tx;
 556             f[j_coord_offset+DIM*0+YY] -= ty;
 557             f[j_coord_offset+DIM*0+ZZ] -= tz;
 558
 559             /* Inner loop uses 117 flops */
 560         }
 561         /* End of innermost loop */
 562
 563         tx = ty = tz = 0;
 564         f[i_coord_offset+DIM*0+XX] += fix0;
 565         f[i_coord_offset+DIM*0+YY] += fiy0;
 566         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 567         tx                         += fix0;
 568         ty                         += fiy0;
 569         tz                         += fiz0;
 570         f[i_coord_offset+DIM*1+XX] += fix1;
 571         f[i_coord_offset+DIM*1+YY] += fiy1;
 572         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 573         tx                         += fix1;
 574         ty                         += fiy1;
 575         tz                         += fiz1;
 576         f[i_coord_offset+DIM*2+XX] += fix2;
 577         f[i_coord_offset+DIM*2+YY] += fiy2;
 578         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 579         tx                         += fix2;
 580         ty                         += fiy2;
 581         tz                         += fiz2;
 582         fshift[i_shift_offset+XX]  += tx;
 583         fshift[i_shift_offset+YY]  += ty;
 584         fshift[i_shift_offset+ZZ]  += tz;
 585
 586         /* Increment number of inner iterations */
 587         inneriter                  += j_index_end - j_index_start;
 588
 589         /* Outer loop uses 30 flops */
 590     }
 591
 592     /* Increment number of outer iterations */
 593     outeriter        += nri;
 594
 595     /* Update outer/inner flops */
 596
 597     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*30 + inneriter*117);
 598 }