src/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecRF_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_ElecRF_VdwLJ_GeomW3P1_VF_c
  35  * Electrostatics interaction: ReactionField
  36  * VdW interaction:            LennardJones
  37  * Geometry:                   Water3-Particle
  38  * Calculate force/pot:        PotentialAndForce
  39  */
  40 void
  41 nb_kernel_ElecRF_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     krf              = fr->ic->k_rf;
  88     krf2             = krf*2.0;
  89     crf              = fr->ic->c_rf;
  90     nvdwtype         = fr->ntype;
  91     vdwparam         = fr->nbfp;
  92     vdwtype          = mdatoms->typeA;
  93
  94     /* Setup water-specific parameters */
  95     inr              = nlist->iinr[0];
  96     iq0              = facel*charge[inr+0];
  97     iq1              = facel*charge[inr+1];
  98     iq2              = facel*charge[inr+2];
  99     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 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         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 126         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 127         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 128         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 129         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 130         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 131
 132         fix0             = 0.0;
 133         fiy0             = 0.0;
 134         fiz0             = 0.0;
 135         fix1             = 0.0;
 136         fiy1             = 0.0;
 137         fiz1             = 0.0;
 138         fix2             = 0.0;
 139         fiy2             = 0.0;
 140         fiz2             = 0.0;
 141
 142         /* Reset potential sums */
 143         velecsum         = 0.0;
 144         vvdwsum          = 0.0;
 145
 146         /* Start inner kernel loop */
 147         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 148         {
 149             /* Get j neighbor index, and coordinate index */
 150             jnr              = jjnr[jidx];
 151             j_coord_offset   = DIM*jnr;
 152
 153             /* load j atom coordinates */
 154             jx0              = x[j_coord_offset+DIM*0+XX];
 155             jy0              = x[j_coord_offset+DIM*0+YY];
 156             jz0              = x[j_coord_offset+DIM*0+ZZ];
 157
 158             /* Calculate displacement vector */
 159             dx00             = ix0 - jx0;
 160             dy00             = iy0 - jy0;
 161             dz00             = iz0 - jz0;
 162             dx10             = ix1 - jx0;
 163             dy10             = iy1 - jy0;
 164             dz10             = iz1 - jz0;
 165             dx20             = ix2 - jx0;
 166             dy20             = iy2 - jy0;
 167             dz20             = iz2 - jz0;
 168
 169             /* Calculate squared distance and things based on it */
 170             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 171             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 172             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 173
 174             rinv00           = gmx_invsqrt(rsq00);
 175             rinv10           = gmx_invsqrt(rsq10);
 176             rinv20           = gmx_invsqrt(rsq20);
 177
 178             rinvsq00         = rinv00*rinv00;
 179             rinvsq10         = rinv10*rinv10;
 180             rinvsq20         = rinv20*rinv20;
 181
 182             /* Load parameters for j particles */
 183             jq0              = charge[jnr+0];
 184             vdwjidx0         = 2*vdwtype[jnr+0];
 185
 186             /**************************
 187              * CALCULATE INTERACTIONS *
 188              **************************/
 189
 190             qq00             = iq0*jq0;
 191             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 192             c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 193
 194             /* REACTION-FIELD ELECTROSTATICS */
 195             velec            = qq00*(rinv00+krf*rsq00-crf);
 196             felec            = qq00*(rinv00*rinvsq00-krf2);
 197
 198             /* LENNARD-JONES DISPERSION/REPULSION */
 199
 200             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 201             vvdw6            = c6_00*rinvsix;
 202             vvdw12           = c12_00*rinvsix*rinvsix;
 203             vvdw             = vvdw12*(1.0/12.0) - vvdw6*(1.0/6.0);
 204             fvdw             = (vvdw12-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             /* REACTION-FIELD ELECTROSTATICS */
 232             velec            = qq10*(rinv10+krf*rsq10-crf);
 233             felec            = qq10*(rinv10*rinvsq10-krf2);
 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             /* REACTION-FIELD ELECTROSTATICS */
 260             velec            = qq20*(rinv20+krf*rsq20-crf);
 261             felec            = qq20*(rinv20*rinvsq20-krf2);
 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 108 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*108);
 325 }
 326 /*
 327  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwLJ_GeomW3P1_F_c
 328  * Electrostatics interaction: ReactionField
 329  * VdW interaction:            LennardJones
 330  * Geometry:                   Water3-Particle
 331  * Calculate force/pot:        Force
 332  */
 333 void
 334 nb_kernel_ElecRF_VdwLJ_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     krf              = fr->ic->k_rf;
 381     krf2             = krf*2.0;
 382     crf              = fr->ic->c_rf;
 383     nvdwtype         = fr->ntype;
 384     vdwparam         = fr->nbfp;
 385     vdwtype          = mdatoms->typeA;
 386
 387     /* Setup water-specific parameters */
 388     inr              = nlist->iinr[0];
 389     iq0              = facel*charge[inr+0];
 390     iq1              = facel*charge[inr+1];
 391     iq2              = facel*charge[inr+2];
 392     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 393
 394     outeriter        = 0;
 395     inneriter        = 0;
 396
 397     /* Start outer loop over neighborlists */
 398     for(iidx=0; iidx<nri; iidx++)
 399     {
 400         /* Load shift vector for this list */
 401         i_shift_offset   = DIM*shiftidx[iidx];
 402         shX              = shiftvec[i_shift_offset+XX];
 403         shY              = shiftvec[i_shift_offset+YY];
 404         shZ              = shiftvec[i_shift_offset+ZZ];
 405
 406         /* Load limits for loop over neighbors */
 407         j_index_start    = jindex[iidx];
 408         j_index_end      = jindex[iidx+1];
 409
 410         /* Get outer coordinate index */
 411         inr              = iinr[iidx];
 412         i_coord_offset   = DIM*inr;
 413
 414         /* Load i particle coords and add shift vector */
 415         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 416         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 417         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 418         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 419         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 420         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 421         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 422         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 423         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 424
 425         fix0             = 0.0;
 426         fiy0             = 0.0;
 427         fiz0             = 0.0;
 428         fix1             = 0.0;
 429         fiy1             = 0.0;
 430         fiz1             = 0.0;
 431         fix2             = 0.0;
 432         fiy2             = 0.0;
 433         fiz2             = 0.0;
 434
 435         /* Start inner kernel loop */
 436         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 437         {
 438             /* Get j neighbor index, and coordinate index */
 439             jnr              = jjnr[jidx];
 440             j_coord_offset   = DIM*jnr;
 441
 442             /* load j atom coordinates */
 443             jx0              = x[j_coord_offset+DIM*0+XX];
 444             jy0              = x[j_coord_offset+DIM*0+YY];
 445             jz0              = x[j_coord_offset+DIM*0+ZZ];
 446
 447             /* Calculate displacement vector */
 448             dx00             = ix0 - jx0;
 449             dy00             = iy0 - jy0;
 450             dz00             = iz0 - jz0;
 451             dx10             = ix1 - jx0;
 452             dy10             = iy1 - jy0;
 453             dz10             = iz1 - jz0;
 454             dx20             = ix2 - jx0;
 455             dy20             = iy2 - jy0;
 456             dz20             = iz2 - jz0;
 457
 458             /* Calculate squared distance and things based on it */
 459             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 460             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 461             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 462
 463             rinv00           = gmx_invsqrt(rsq00);
 464             rinv10           = gmx_invsqrt(rsq10);
 465             rinv20           = gmx_invsqrt(rsq20);
 466
 467             rinvsq00         = rinv00*rinv00;
 468             rinvsq10         = rinv10*rinv10;
 469             rinvsq20         = rinv20*rinv20;
 470
 471             /* Load parameters for j particles */
 472             jq0              = charge[jnr+0];
 473             vdwjidx0         = 2*vdwtype[jnr+0];
 474
 475             /**************************
 476              * CALCULATE INTERACTIONS *
 477              **************************/
 478
 479             qq00             = iq0*jq0;
 480             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 481             c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 482
 483             /* REACTION-FIELD ELECTROSTATICS */
 484             felec            = qq00*(rinv00*rinvsq00-krf2);
 485
 486             /* LENNARD-JONES DISPERSION/REPULSION */
 487
 488             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 489             fvdw             = (c12_00*rinvsix-c6_00)*rinvsix*rinvsq00;
 490
 491             fscal            = felec+fvdw;
 492
 493             /* Calculate temporary vectorial force */
 494             tx               = fscal*dx00;
 495             ty               = fscal*dy00;
 496             tz               = fscal*dz00;
 497
 498             /* Update vectorial force */
 499             fix0            += tx;
 500             fiy0            += ty;
 501             fiz0            += tz;
 502             f[j_coord_offset+DIM*0+XX] -= tx;
 503             f[j_coord_offset+DIM*0+YY] -= ty;
 504             f[j_coord_offset+DIM*0+ZZ] -= tz;
 505
 506             /**************************
 507              * CALCULATE INTERACTIONS *
 508              **************************/
 509
 510             qq10             = iq1*jq0;
 511
 512             /* REACTION-FIELD ELECTROSTATICS */
 513             felec            = qq10*(rinv10*rinvsq10-krf2);
 514
 515             fscal            = felec;
 516
 517             /* Calculate temporary vectorial force */
 518             tx               = fscal*dx10;
 519             ty               = fscal*dy10;
 520             tz               = fscal*dz10;
 521
 522             /* Update vectorial force */
 523             fix1            += tx;
 524             fiy1            += ty;
 525             fiz1            += tz;
 526             f[j_coord_offset+DIM*0+XX] -= tx;
 527             f[j_coord_offset+DIM*0+YY] -= ty;
 528             f[j_coord_offset+DIM*0+ZZ] -= tz;
 529
 530             /**************************
 531              * CALCULATE INTERACTIONS *
 532              **************************/
 533
 534             qq20             = iq2*jq0;
 535
 536             /* REACTION-FIELD ELECTROSTATICS */
 537             felec            = qq20*(rinv20*rinvsq20-krf2);
 538
 539             fscal            = felec;
 540
 541             /* Calculate temporary vectorial force */
 542             tx               = fscal*dx20;
 543             ty               = fscal*dy20;
 544             tz               = fscal*dz20;
 545
 546             /* Update vectorial force */
 547             fix2            += tx;
 548             fiy2            += ty;
 549             fiz2            += tz;
 550             f[j_coord_offset+DIM*0+XX] -= tx;
 551             f[j_coord_offset+DIM*0+YY] -= ty;
 552             f[j_coord_offset+DIM*0+ZZ] -= tz;
 553
 554             /* Inner loop uses 88 flops */
 555         }
 556         /* End of innermost loop */
 557
 558         tx = ty = tz = 0;
 559         f[i_coord_offset+DIM*0+XX] += fix0;
 560         f[i_coord_offset+DIM*0+YY] += fiy0;
 561         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 562         tx                         += fix0;
 563         ty                         += fiy0;
 564         tz                         += fiz0;
 565         f[i_coord_offset+DIM*1+XX] += fix1;
 566         f[i_coord_offset+DIM*1+YY] += fiy1;
 567         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 568         tx                         += fix1;
 569         ty                         += fiy1;
 570         tz                         += fiz1;
 571         f[i_coord_offset+DIM*2+XX] += fix2;
 572         f[i_coord_offset+DIM*2+YY] += fiy2;
 573         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 574         tx                         += fix2;
 575         ty                         += fiy2;
 576         tz                         += fiz2;
 577         fshift[i_shift_offset+XX]  += tx;
 578         fshift[i_shift_offset+YY]  += ty;
 579         fshift[i_shift_offset+ZZ]  += tz;
 580
 581         /* Increment number of inner iterations */
 582         inneriter                  += j_index_end - j_index_start;
 583
 584         /* Outer loop uses 30 flops */
 585     }
 586
 587     /* Increment number of outer iterations */
 588     outeriter        += nri;
 589
 590     /* Update outer/inner flops */
 591
 592     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*30 + inneriter*88);
 593 }