src/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecCoul_VdwLJ_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_VdwLJ_GeomW3P1_VF_c
  35  * Electrostatics interaction: Coulomb
  36  * VdW interaction:            LennardJones
  37  * Geometry:                   Water3-Particle
  38  * Calculate force/pot:        PotentialAndForce
  39  */
  40 void
  41 nb_kernel_ElecCoul_VdwLJ_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      = 2*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         = 2*vdwtype[jnr+0];
 182
 183             /**************************
 184              * CALCULATE INTERACTIONS *
 185              **************************/
 186
 187             qq00             = iq0*jq0;
 188             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 189             c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 190
 191             /* COULOMB ELECTROSTATICS */
 192             velec            = qq00*rinv00;
 193             felec            = velec*rinvsq00;
 194
 195             /* LENNARD-JONES DISPERSION/REPULSION */
 196
 197             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 198             vvdw6            = c6_00*rinvsix;
 199             vvdw12           = c12_00*rinvsix*rinvsix;
 200             vvdw             = vvdw12*(1.0/12.0) - vvdw6*(1.0/6.0);
 201             fvdw             = (vvdw12-vvdw6)*rinvsq00;
 202
 203             /* Update potential sums from outer loop */
 204             velecsum        += velec;
 205             vvdwsum         += vvdw;
 206
 207             fscal            = felec+fvdw;
 208
 209             /* Calculate temporary vectorial force */
 210             tx               = fscal*dx00;
 211             ty               = fscal*dy00;
 212             tz               = fscal*dz00;
 213
 214             /* Update vectorial force */
 215             fix0            += tx;
 216             fiy0            += ty;
 217             fiz0            += tz;
 218             f[j_coord_offset+DIM*0+XX] -= tx;
 219             f[j_coord_offset+DIM*0+YY] -= ty;
 220             f[j_coord_offset+DIM*0+ZZ] -= tz;
 221
 222             /**************************
 223              * CALCULATE INTERACTIONS *
 224              **************************/
 225
 226             qq10             = iq1*jq0;
 227
 228             /* COULOMB ELECTROSTATICS */
 229             velec            = qq10*rinv10;
 230             felec            = velec*rinvsq10;
 231
 232             /* Update potential sums from outer loop */
 233             velecsum        += velec;
 234
 235             fscal            = felec;
 236
 237             /* Calculate temporary vectorial force */
 238             tx               = fscal*dx10;
 239             ty               = fscal*dy10;
 240             tz               = fscal*dz10;
 241
 242             /* Update vectorial force */
 243             fix1            += tx;
 244             fiy1            += ty;
 245             fiz1            += tz;
 246             f[j_coord_offset+DIM*0+XX] -= tx;
 247             f[j_coord_offset+DIM*0+YY] -= ty;
 248             f[j_coord_offset+DIM*0+ZZ] -= tz;
 249
 250             /**************************
 251              * CALCULATE INTERACTIONS *
 252              **************************/
 253
 254             qq20             = iq2*jq0;
 255
 256             /* COULOMB ELECTROSTATICS */
 257             velec            = qq20*rinv20;
 258             felec            = velec*rinvsq20;
 259
 260             /* Update potential sums from outer loop */
 261             velecsum        += velec;
 262
 263             fscal            = felec;
 264
 265             /* Calculate temporary vectorial force */
 266             tx               = fscal*dx20;
 267             ty               = fscal*dy20;
 268             tz               = fscal*dz20;
 269
 270             /* Update vectorial force */
 271             fix2            += tx;
 272             fiy2            += ty;
 273             fiz2            += tz;
 274             f[j_coord_offset+DIM*0+XX] -= tx;
 275             f[j_coord_offset+DIM*0+YY] -= ty;
 276             f[j_coord_offset+DIM*0+ZZ] -= tz;
 277
 278             /* Inner loop uses 96 flops */
 279         }
 280         /* End of innermost loop */
 281
 282         tx = ty = tz = 0;
 283         f[i_coord_offset+DIM*0+XX] += fix0;
 284         f[i_coord_offset+DIM*0+YY] += fiy0;
 285         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 286         tx                         += fix0;
 287         ty                         += fiy0;
 288         tz                         += fiz0;
 289         f[i_coord_offset+DIM*1+XX] += fix1;
 290         f[i_coord_offset+DIM*1+YY] += fiy1;
 291         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 292         tx                         += fix1;
 293         ty                         += fiy1;
 294         tz                         += fiz1;
 295         f[i_coord_offset+DIM*2+XX] += fix2;
 296         f[i_coord_offset+DIM*2+YY] += fiy2;
 297         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 298         tx                         += fix2;
 299         ty                         += fiy2;
 300         tz                         += fiz2;
 301         fshift[i_shift_offset+XX]  += tx;
 302         fshift[i_shift_offset+YY]  += ty;
 303         fshift[i_shift_offset+ZZ]  += tz;
 304
 305         ggid                        = gid[iidx];
 306         /* Update potential energies */
 307         kernel_data->energygrp_elec[ggid] += velecsum;
 308         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 309
 310         /* Increment number of inner iterations */
 311         inneriter                  += j_index_end - j_index_start;
 312
 313         /* Outer loop uses 32 flops */
 314     }
 315
 316     /* Increment number of outer iterations */
 317     outeriter        += nri;
 318
 319     /* Update outer/inner flops */
 320
 321     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*32 + inneriter*96);
 322 }
 323 /*
 324  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwLJ_GeomW3P1_F_c
 325  * Electrostatics interaction: Coulomb
 326  * VdW interaction:            LennardJones
 327  * Geometry:                   Water3-Particle
 328  * Calculate force/pot:        Force
 329  */
 330 void
 331 nb_kernel_ElecCoul_VdwLJ_GeomW3P1_F_c
 332                     (t_nblist * gmx_restrict                nlist,
 333                      rvec * gmx_restrict                    xx,
 334                      rvec * gmx_restrict                    ff,
 335                      t_forcerec * gmx_restrict              fr,
 336                      t_mdatoms * gmx_restrict               mdatoms,
 337                      nb_kernel_data_t * gmx_restrict        kernel_data,
 338                      t_nrnb * gmx_restrict                  nrnb)
 339 {
 340     int              i_shift_offset,i_coord_offset,j_coord_offset;
 341     int              j_index_start,j_index_end;
 342     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 343     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 344     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 345     real             *shiftvec,*fshift,*x,*f;
 346     int              vdwioffset0;
 347     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 348     int              vdwioffset1;
 349     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 350     int              vdwioffset2;
 351     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 352     int              vdwjidx0;
 353     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 354     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 355     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
 356     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
 357     real             velec,felec,velecsum,facel,crf,krf,krf2;
 358     real             *charge;
 359     int              nvdwtype;
 360     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 361     int              *vdwtype;
 362     real             *vdwparam;
 363
 364     x                = xx[0];
 365     f                = ff[0];
 366
 367     nri              = nlist->nri;
 368     iinr             = nlist->iinr;
 369     jindex           = nlist->jindex;
 370     jjnr             = nlist->jjnr;
 371     shiftidx         = nlist->shift;
 372     gid              = nlist->gid;
 373     shiftvec         = fr->shift_vec[0];
 374     fshift           = fr->fshift[0];
 375     facel            = fr->epsfac;
 376     charge           = mdatoms->chargeA;
 377     nvdwtype         = fr->ntype;
 378     vdwparam         = fr->nbfp;
 379     vdwtype          = mdatoms->typeA;
 380
 381     /* Setup water-specific parameters */
 382     inr              = nlist->iinr[0];
 383     iq0              = facel*charge[inr+0];
 384     iq1              = facel*charge[inr+1];
 385     iq2              = facel*charge[inr+2];
 386     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 387
 388     outeriter        = 0;
 389     inneriter        = 0;
 390
 391     /* Start outer loop over neighborlists */
 392     for(iidx=0; iidx<nri; iidx++)
 393     {
 394         /* Load shift vector for this list */
 395         i_shift_offset   = DIM*shiftidx[iidx];
 396         shX              = shiftvec[i_shift_offset+XX];
 397         shY              = shiftvec[i_shift_offset+YY];
 398         shZ              = shiftvec[i_shift_offset+ZZ];
 399
 400         /* Load limits for loop over neighbors */
 401         j_index_start    = jindex[iidx];
 402         j_index_end      = jindex[iidx+1];
 403
 404         /* Get outer coordinate index */
 405         inr              = iinr[iidx];
 406         i_coord_offset   = DIM*inr;
 407
 408         /* Load i particle coords and add shift vector */
 409         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 410         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 411         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 412         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 413         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 414         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 415         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 416         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 417         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 418
 419         fix0             = 0.0;
 420         fiy0             = 0.0;
 421         fiz0             = 0.0;
 422         fix1             = 0.0;
 423         fiy1             = 0.0;
 424         fiz1             = 0.0;
 425         fix2             = 0.0;
 426         fiy2             = 0.0;
 427         fiz2             = 0.0;
 428
 429         /* Start inner kernel loop */
 430         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 431         {
 432             /* Get j neighbor index, and coordinate index */
 433             jnr              = jjnr[jidx];
 434             j_coord_offset   = DIM*jnr;
 435
 436             /* load j atom coordinates */
 437             jx0              = x[j_coord_offset+DIM*0+XX];
 438             jy0              = x[j_coord_offset+DIM*0+YY];
 439             jz0              = x[j_coord_offset+DIM*0+ZZ];
 440
 441             /* Calculate displacement vector */
 442             dx00             = ix0 - jx0;
 443             dy00             = iy0 - jy0;
 444             dz00             = iz0 - jz0;
 445             dx10             = ix1 - jx0;
 446             dy10             = iy1 - jy0;
 447             dz10             = iz1 - jz0;
 448             dx20             = ix2 - jx0;
 449             dy20             = iy2 - jy0;
 450             dz20             = iz2 - jz0;
 451
 452             /* Calculate squared distance and things based on it */
 453             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 454             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 455             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 456
 457             rinv00           = gmx_invsqrt(rsq00);
 458             rinv10           = gmx_invsqrt(rsq10);
 459             rinv20           = gmx_invsqrt(rsq20);
 460
 461             rinvsq00         = rinv00*rinv00;
 462             rinvsq10         = rinv10*rinv10;
 463             rinvsq20         = rinv20*rinv20;
 464
 465             /* Load parameters for j particles */
 466             jq0              = charge[jnr+0];
 467             vdwjidx0         = 2*vdwtype[jnr+0];
 468
 469             /**************************
 470              * CALCULATE INTERACTIONS *
 471              **************************/
 472
 473             qq00             = iq0*jq0;
 474             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 475             c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 476
 477             /* COULOMB ELECTROSTATICS */
 478             velec            = qq00*rinv00;
 479             felec            = velec*rinvsq00;
 480
 481             /* LENNARD-JONES DISPERSION/REPULSION */
 482
 483             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 484             fvdw             = (c12_00*rinvsix-c6_00)*rinvsix*rinvsq00;
 485
 486             fscal            = felec+fvdw;
 487
 488             /* Calculate temporary vectorial force */
 489             tx               = fscal*dx00;
 490             ty               = fscal*dy00;
 491             tz               = fscal*dz00;
 492
 493             /* Update vectorial force */
 494             fix0            += tx;
 495             fiy0            += ty;
 496             fiz0            += tz;
 497             f[j_coord_offset+DIM*0+XX] -= tx;
 498             f[j_coord_offset+DIM*0+YY] -= ty;
 499             f[j_coord_offset+DIM*0+ZZ] -= tz;
 500
 501             /**************************
 502              * CALCULATE INTERACTIONS *
 503              **************************/
 504
 505             qq10             = iq1*jq0;
 506
 507             /* COULOMB ELECTROSTATICS */
 508             velec            = qq10*rinv10;
 509             felec            = velec*rinvsq10;
 510
 511             fscal            = felec;
 512
 513             /* Calculate temporary vectorial force */
 514             tx               = fscal*dx10;
 515             ty               = fscal*dy10;
 516             tz               = fscal*dz10;
 517
 518             /* Update vectorial force */
 519             fix1            += tx;
 520             fiy1            += ty;
 521             fiz1            += tz;
 522             f[j_coord_offset+DIM*0+XX] -= tx;
 523             f[j_coord_offset+DIM*0+YY] -= ty;
 524             f[j_coord_offset+DIM*0+ZZ] -= tz;
 525
 526             /**************************
 527              * CALCULATE INTERACTIONS *
 528              **************************/
 529
 530             qq20             = iq2*jq0;
 531
 532             /* COULOMB ELECTROSTATICS */
 533             velec            = qq20*rinv20;
 534             felec            = velec*rinvsq20;
 535
 536             fscal            = felec;
 537
 538             /* Calculate temporary vectorial force */
 539             tx               = fscal*dx20;
 540             ty               = fscal*dy20;
 541             tz               = fscal*dz20;
 542
 543             /* Update vectorial force */
 544             fix2            += tx;
 545             fiy2            += ty;
 546             fiz2            += tz;
 547             f[j_coord_offset+DIM*0+XX] -= tx;
 548             f[j_coord_offset+DIM*0+YY] -= ty;
 549             f[j_coord_offset+DIM*0+ZZ] -= tz;
 550
 551             /* Inner loop uses 88 flops */
 552         }
 553         /* End of innermost loop */
 554
 555         tx = ty = tz = 0;
 556         f[i_coord_offset+DIM*0+XX] += fix0;
 557         f[i_coord_offset+DIM*0+YY] += fiy0;
 558         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 559         tx                         += fix0;
 560         ty                         += fiy0;
 561         tz                         += fiz0;
 562         f[i_coord_offset+DIM*1+XX] += fix1;
 563         f[i_coord_offset+DIM*1+YY] += fiy1;
 564         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 565         tx                         += fix1;
 566         ty                         += fiy1;
 567         tz                         += fiz1;
 568         f[i_coord_offset+DIM*2+XX] += fix2;
 569         f[i_coord_offset+DIM*2+YY] += fiy2;
 570         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 571         tx                         += fix2;
 572         ty                         += fiy2;
 573         tz                         += fiz2;
 574         fshift[i_shift_offset+XX]  += tx;
 575         fshift[i_shift_offset+YY]  += ty;
 576         fshift[i_shift_offset+ZZ]  += tz;
 577
 578         /* Increment number of inner iterations */
 579         inneriter                  += j_index_end - j_index_start;
 580
 581         /* Outer loop uses 30 flops */
 582     }
 583
 584     /* Increment number of outer iterations */
 585     outeriter        += nri;
 586
 587     /* Update outer/inner flops */
 588
 589     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*30 + inneriter*88);
 590 }