src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecRF_VdwLJ_GeomW3P1_c.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014, 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  *
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  35 /*
  36  * Note: this file was generated by the GROMACS c kernel generator.
  37  */
  38 #include "config.h"
  39
  40 #include <math.h>
  41
  42 #include "../nb_kernel.h"
  43 #include "gromacs/legacyheaders/types/simple.h"
  44 #include "gromacs/math/vec.h"
  45 #include "gromacs/legacyheaders/nrnb.h"
  46
  47 /*
  48  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwLJ_GeomW3P1_VF_c
  49  * Electrostatics interaction: ReactionField
  50  * VdW interaction:            LennardJones
  51  * Geometry:                   Water3-Particle
  52  * Calculate force/pot:        PotentialAndForce
  53  */
  54 void
  55 nb_kernel_ElecRF_VdwLJ_GeomW3P1_VF_c
  56                     (t_nblist                    * gmx_restrict       nlist,
  57                      rvec                        * gmx_restrict          xx,
  58                      rvec                        * gmx_restrict          ff,
  59                      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              vdwioffset1;
  73     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  74     int              vdwioffset2;
  75     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  76     int              vdwjidx0;
  77     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  78     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
  79     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
  80     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
  81     real             velec,felec,velecsum,facel,crf,krf,krf2;
  82     real             *charge;
  83     int              nvdwtype;
  84     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
  85     int              *vdwtype;
  86     real             *vdwparam;
  87
  88     x                = xx[0];
  89     f                = ff[0];
  90
  91     nri              = nlist->nri;
  92     iinr             = nlist->iinr;
  93     jindex           = nlist->jindex;
  94     jjnr             = nlist->jjnr;
  95     shiftidx         = nlist->shift;
  96     gid              = nlist->gid;
  97     shiftvec         = fr->shift_vec[0];
  98     fshift           = fr->fshift[0];
  99     facel            = fr->epsfac;
 100     charge           = mdatoms->chargeA;
 101     krf              = fr->ic->k_rf;
 102     krf2             = krf*2.0;
 103     crf              = fr->ic->c_rf;
 104     nvdwtype         = fr->ntype;
 105     vdwparam         = fr->nbfp;
 106     vdwtype          = mdatoms->typeA;
 107
 108     /* Setup water-specific parameters */
 109     inr              = nlist->iinr[0];
 110     iq0              = facel*charge[inr+0];
 111     iq1              = facel*charge[inr+1];
 112     iq2              = facel*charge[inr+2];
 113     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 114
 115     outeriter        = 0;
 116     inneriter        = 0;
 117
 118     /* Start outer loop over neighborlists */
 119     for(iidx=0; iidx<nri; iidx++)
 120     {
 121         /* Load shift vector for this list */
 122         i_shift_offset   = DIM*shiftidx[iidx];
 123         shX              = shiftvec[i_shift_offset+XX];
 124         shY              = shiftvec[i_shift_offset+YY];
 125         shZ              = shiftvec[i_shift_offset+ZZ];
 126
 127         /* Load limits for loop over neighbors */
 128         j_index_start    = jindex[iidx];
 129         j_index_end      = jindex[iidx+1];
 130
 131         /* Get outer coordinate index */
 132         inr              = iinr[iidx];
 133         i_coord_offset   = DIM*inr;
 134
 135         /* Load i particle coords and add shift vector */
 136         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 137         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 138         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 139         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 140         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 141         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 142         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 143         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 144         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 145
 146         fix0             = 0.0;
 147         fiy0             = 0.0;
 148         fiz0             = 0.0;
 149         fix1             = 0.0;
 150         fiy1             = 0.0;
 151         fiz1             = 0.0;
 152         fix2             = 0.0;
 153         fiy2             = 0.0;
 154         fiz2             = 0.0;
 155
 156         /* Reset potential sums */
 157         velecsum         = 0.0;
 158         vvdwsum          = 0.0;
 159
 160         /* Start inner kernel loop */
 161         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 162         {
 163             /* Get j neighbor index, and coordinate index */
 164             jnr              = jjnr[jidx];
 165             j_coord_offset   = DIM*jnr;
 166
 167             /* load j atom coordinates */
 168             jx0              = x[j_coord_offset+DIM*0+XX];
 169             jy0              = x[j_coord_offset+DIM*0+YY];
 170             jz0              = x[j_coord_offset+DIM*0+ZZ];
 171
 172             /* Calculate displacement vector */
 173             dx00             = ix0 - jx0;
 174             dy00             = iy0 - jy0;
 175             dz00             = iz0 - jz0;
 176             dx10             = ix1 - jx0;
 177             dy10             = iy1 - jy0;
 178             dz10             = iz1 - jz0;
 179             dx20             = ix2 - jx0;
 180             dy20             = iy2 - jy0;
 181             dz20             = iz2 - jz0;
 182
 183             /* Calculate squared distance and things based on it */
 184             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 185             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 186             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 187
 188             rinv00           = gmx_invsqrt(rsq00);
 189             rinv10           = gmx_invsqrt(rsq10);
 190             rinv20           = gmx_invsqrt(rsq20);
 191
 192             rinvsq00         = rinv00*rinv00;
 193             rinvsq10         = rinv10*rinv10;
 194             rinvsq20         = rinv20*rinv20;
 195
 196             /* Load parameters for j particles */
 197             jq0              = charge[jnr+0];
 198             vdwjidx0         = 2*vdwtype[jnr+0];
 199
 200             /**************************
 201              * CALCULATE INTERACTIONS *
 202              **************************/
 203
 204             qq00             = iq0*jq0;
 205             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 206             c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 207
 208             /* REACTION-FIELD ELECTROSTATICS */
 209             velec            = qq00*(rinv00+krf*rsq00-crf);
 210             felec            = qq00*(rinv00*rinvsq00-krf2);
 211
 212             /* LENNARD-JONES DISPERSION/REPULSION */
 213
 214             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 215             vvdw6            = c6_00*rinvsix;
 216             vvdw12           = c12_00*rinvsix*rinvsix;
 217             vvdw             = vvdw12*(1.0/12.0) - vvdw6*(1.0/6.0);
 218             fvdw             = (vvdw12-vvdw6)*rinvsq00;
 219
 220             /* Update potential sums from outer loop */
 221             velecsum        += velec;
 222             vvdwsum         += vvdw;
 223
 224             fscal            = felec+fvdw;
 225
 226             /* Calculate temporary vectorial force */
 227             tx               = fscal*dx00;
 228             ty               = fscal*dy00;
 229             tz               = fscal*dz00;
 230
 231             /* Update vectorial force */
 232             fix0            += tx;
 233             fiy0            += ty;
 234             fiz0            += tz;
 235             f[j_coord_offset+DIM*0+XX] -= tx;
 236             f[j_coord_offset+DIM*0+YY] -= ty;
 237             f[j_coord_offset+DIM*0+ZZ] -= tz;
 238
 239             /**************************
 240              * CALCULATE INTERACTIONS *
 241              **************************/
 242
 243             qq10             = iq1*jq0;
 244
 245             /* REACTION-FIELD ELECTROSTATICS */
 246             velec            = qq10*(rinv10+krf*rsq10-crf);
 247             felec            = qq10*(rinv10*rinvsq10-krf2);
 248
 249             /* Update potential sums from outer loop */
 250             velecsum        += velec;
 251
 252             fscal            = felec;
 253
 254             /* Calculate temporary vectorial force */
 255             tx               = fscal*dx10;
 256             ty               = fscal*dy10;
 257             tz               = fscal*dz10;
 258
 259             /* Update vectorial force */
 260             fix1            += tx;
 261             fiy1            += ty;
 262             fiz1            += tz;
 263             f[j_coord_offset+DIM*0+XX] -= tx;
 264             f[j_coord_offset+DIM*0+YY] -= ty;
 265             f[j_coord_offset+DIM*0+ZZ] -= tz;
 266
 267             /**************************
 268              * CALCULATE INTERACTIONS *
 269              **************************/
 270
 271             qq20             = iq2*jq0;
 272
 273             /* REACTION-FIELD ELECTROSTATICS */
 274             velec            = qq20*(rinv20+krf*rsq20-crf);
 275             felec            = qq20*(rinv20*rinvsq20-krf2);
 276
 277             /* Update potential sums from outer loop */
 278             velecsum        += velec;
 279
 280             fscal            = felec;
 281
 282             /* Calculate temporary vectorial force */
 283             tx               = fscal*dx20;
 284             ty               = fscal*dy20;
 285             tz               = fscal*dz20;
 286
 287             /* Update vectorial force */
 288             fix2            += tx;
 289             fiy2            += ty;
 290             fiz2            += tz;
 291             f[j_coord_offset+DIM*0+XX] -= tx;
 292             f[j_coord_offset+DIM*0+YY] -= ty;
 293             f[j_coord_offset+DIM*0+ZZ] -= tz;
 294
 295             /* Inner loop uses 108 flops */
 296         }
 297         /* End of innermost loop */
 298
 299         tx = ty = tz = 0;
 300         f[i_coord_offset+DIM*0+XX] += fix0;
 301         f[i_coord_offset+DIM*0+YY] += fiy0;
 302         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 303         tx                         += fix0;
 304         ty                         += fiy0;
 305         tz                         += fiz0;
 306         f[i_coord_offset+DIM*1+XX] += fix1;
 307         f[i_coord_offset+DIM*1+YY] += fiy1;
 308         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 309         tx                         += fix1;
 310         ty                         += fiy1;
 311         tz                         += fiz1;
 312         f[i_coord_offset+DIM*2+XX] += fix2;
 313         f[i_coord_offset+DIM*2+YY] += fiy2;
 314         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 315         tx                         += fix2;
 316         ty                         += fiy2;
 317         tz                         += fiz2;
 318         fshift[i_shift_offset+XX]  += tx;
 319         fshift[i_shift_offset+YY]  += ty;
 320         fshift[i_shift_offset+ZZ]  += tz;
 321
 322         ggid                        = gid[iidx];
 323         /* Update potential energies */
 324         kernel_data->energygrp_elec[ggid] += velecsum;
 325         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 326
 327         /* Increment number of inner iterations */
 328         inneriter                  += j_index_end - j_index_start;
 329
 330         /* Outer loop uses 32 flops */
 331     }
 332
 333     /* Increment number of outer iterations */
 334     outeriter        += nri;
 335
 336     /* Update outer/inner flops */
 337
 338     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*32 + inneriter*108);
 339 }
 340 /*
 341  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwLJ_GeomW3P1_F_c
 342  * Electrostatics interaction: ReactionField
 343  * VdW interaction:            LennardJones
 344  * Geometry:                   Water3-Particle
 345  * Calculate force/pot:        Force
 346  */
 347 void
 348 nb_kernel_ElecRF_VdwLJ_GeomW3P1_F_c
 349                     (t_nblist                    * gmx_restrict       nlist,
 350                      rvec                        * gmx_restrict          xx,
 351                      rvec                        * gmx_restrict          ff,
 352                      t_forcerec                  * gmx_restrict          fr,
 353                      t_mdatoms                   * gmx_restrict     mdatoms,
 354                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 355                      t_nrnb                      * gmx_restrict        nrnb)
 356 {
 357     int              i_shift_offset,i_coord_offset,j_coord_offset;
 358     int              j_index_start,j_index_end;
 359     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 360     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 361     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 362     real             *shiftvec,*fshift,*x,*f;
 363     int              vdwioffset0;
 364     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 365     int              vdwioffset1;
 366     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 367     int              vdwioffset2;
 368     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 369     int              vdwjidx0;
 370     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 371     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 372     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
 373     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
 374     real             velec,felec,velecsum,facel,crf,krf,krf2;
 375     real             *charge;
 376     int              nvdwtype;
 377     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 378     int              *vdwtype;
 379     real             *vdwparam;
 380
 381     x                = xx[0];
 382     f                = ff[0];
 383
 384     nri              = nlist->nri;
 385     iinr             = nlist->iinr;
 386     jindex           = nlist->jindex;
 387     jjnr             = nlist->jjnr;
 388     shiftidx         = nlist->shift;
 389     gid              = nlist->gid;
 390     shiftvec         = fr->shift_vec[0];
 391     fshift           = fr->fshift[0];
 392     facel            = fr->epsfac;
 393     charge           = mdatoms->chargeA;
 394     krf              = fr->ic->k_rf;
 395     krf2             = krf*2.0;
 396     crf              = fr->ic->c_rf;
 397     nvdwtype         = fr->ntype;
 398     vdwparam         = fr->nbfp;
 399     vdwtype          = mdatoms->typeA;
 400
 401     /* Setup water-specific parameters */
 402     inr              = nlist->iinr[0];
 403     iq0              = facel*charge[inr+0];
 404     iq1              = facel*charge[inr+1];
 405     iq2              = facel*charge[inr+2];
 406     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 407
 408     outeriter        = 0;
 409     inneriter        = 0;
 410
 411     /* Start outer loop over neighborlists */
 412     for(iidx=0; iidx<nri; iidx++)
 413     {
 414         /* Load shift vector for this list */
 415         i_shift_offset   = DIM*shiftidx[iidx];
 416         shX              = shiftvec[i_shift_offset+XX];
 417         shY              = shiftvec[i_shift_offset+YY];
 418         shZ              = shiftvec[i_shift_offset+ZZ];
 419
 420         /* Load limits for loop over neighbors */
 421         j_index_start    = jindex[iidx];
 422         j_index_end      = jindex[iidx+1];
 423
 424         /* Get outer coordinate index */
 425         inr              = iinr[iidx];
 426         i_coord_offset   = DIM*inr;
 427
 428         /* Load i particle coords and add shift vector */
 429         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 430         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 431         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 432         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 433         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 434         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 435         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 436         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 437         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 438
 439         fix0             = 0.0;
 440         fiy0             = 0.0;
 441         fiz0             = 0.0;
 442         fix1             = 0.0;
 443         fiy1             = 0.0;
 444         fiz1             = 0.0;
 445         fix2             = 0.0;
 446         fiy2             = 0.0;
 447         fiz2             = 0.0;
 448
 449         /* Start inner kernel loop */
 450         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 451         {
 452             /* Get j neighbor index, and coordinate index */
 453             jnr              = jjnr[jidx];
 454             j_coord_offset   = DIM*jnr;
 455
 456             /* load j atom coordinates */
 457             jx0              = x[j_coord_offset+DIM*0+XX];
 458             jy0              = x[j_coord_offset+DIM*0+YY];
 459             jz0              = x[j_coord_offset+DIM*0+ZZ];
 460
 461             /* Calculate displacement vector */
 462             dx00             = ix0 - jx0;
 463             dy00             = iy0 - jy0;
 464             dz00             = iz0 - jz0;
 465             dx10             = ix1 - jx0;
 466             dy10             = iy1 - jy0;
 467             dz10             = iz1 - jz0;
 468             dx20             = ix2 - jx0;
 469             dy20             = iy2 - jy0;
 470             dz20             = iz2 - jz0;
 471
 472             /* Calculate squared distance and things based on it */
 473             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 474             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 475             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 476
 477             rinv00           = gmx_invsqrt(rsq00);
 478             rinv10           = gmx_invsqrt(rsq10);
 479             rinv20           = gmx_invsqrt(rsq20);
 480
 481             rinvsq00         = rinv00*rinv00;
 482             rinvsq10         = rinv10*rinv10;
 483             rinvsq20         = rinv20*rinv20;
 484
 485             /* Load parameters for j particles */
 486             jq0              = charge[jnr+0];
 487             vdwjidx0         = 2*vdwtype[jnr+0];
 488
 489             /**************************
 490              * CALCULATE INTERACTIONS *
 491              **************************/
 492
 493             qq00             = iq0*jq0;
 494             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 495             c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 496
 497             /* REACTION-FIELD ELECTROSTATICS */
 498             felec            = qq00*(rinv00*rinvsq00-krf2);
 499
 500             /* LENNARD-JONES DISPERSION/REPULSION */
 501
 502             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 503             fvdw             = (c12_00*rinvsix-c6_00)*rinvsix*rinvsq00;
 504
 505             fscal            = felec+fvdw;
 506
 507             /* Calculate temporary vectorial force */
 508             tx               = fscal*dx00;
 509             ty               = fscal*dy00;
 510             tz               = fscal*dz00;
 511
 512             /* Update vectorial force */
 513             fix0            += tx;
 514             fiy0            += ty;
 515             fiz0            += tz;
 516             f[j_coord_offset+DIM*0+XX] -= tx;
 517             f[j_coord_offset+DIM*0+YY] -= ty;
 518             f[j_coord_offset+DIM*0+ZZ] -= tz;
 519
 520             /**************************
 521              * CALCULATE INTERACTIONS *
 522              **************************/
 523
 524             qq10             = iq1*jq0;
 525
 526             /* REACTION-FIELD ELECTROSTATICS */
 527             felec            = qq10*(rinv10*rinvsq10-krf2);
 528
 529             fscal            = felec;
 530
 531             /* Calculate temporary vectorial force */
 532             tx               = fscal*dx10;
 533             ty               = fscal*dy10;
 534             tz               = fscal*dz10;
 535
 536             /* Update vectorial force */
 537             fix1            += tx;
 538             fiy1            += ty;
 539             fiz1            += tz;
 540             f[j_coord_offset+DIM*0+XX] -= tx;
 541             f[j_coord_offset+DIM*0+YY] -= ty;
 542             f[j_coord_offset+DIM*0+ZZ] -= tz;
 543
 544             /**************************
 545              * CALCULATE INTERACTIONS *
 546              **************************/
 547
 548             qq20             = iq2*jq0;
 549
 550             /* REACTION-FIELD ELECTROSTATICS */
 551             felec            = qq20*(rinv20*rinvsq20-krf2);
 552
 553             fscal            = felec;
 554
 555             /* Calculate temporary vectorial force */
 556             tx               = fscal*dx20;
 557             ty               = fscal*dy20;
 558             tz               = fscal*dz20;
 559
 560             /* Update vectorial force */
 561             fix2            += tx;
 562             fiy2            += ty;
 563             fiz2            += tz;
 564             f[j_coord_offset+DIM*0+XX] -= tx;
 565             f[j_coord_offset+DIM*0+YY] -= ty;
 566             f[j_coord_offset+DIM*0+ZZ] -= tz;
 567
 568             /* Inner loop uses 88 flops */
 569         }
 570         /* End of innermost loop */
 571
 572         tx = ty = tz = 0;
 573         f[i_coord_offset+DIM*0+XX] += fix0;
 574         f[i_coord_offset+DIM*0+YY] += fiy0;
 575         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 576         tx                         += fix0;
 577         ty                         += fiy0;
 578         tz                         += fiz0;
 579         f[i_coord_offset+DIM*1+XX] += fix1;
 580         f[i_coord_offset+DIM*1+YY] += fiy1;
 581         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 582         tx                         += fix1;
 583         ty                         += fiy1;
 584         tz                         += fiz1;
 585         f[i_coord_offset+DIM*2+XX] += fix2;
 586         f[i_coord_offset+DIM*2+YY] += fiy2;
 587         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 588         tx                         += fix2;
 589         ty                         += fiy2;
 590         tz                         += fiz2;
 591         fshift[i_shift_offset+XX]  += tx;
 592         fshift[i_shift_offset+YY]  += ty;
 593         fshift[i_shift_offset+ZZ]  += tz;
 594
 595         /* Increment number of inner iterations */
 596         inneriter                  += j_index_end - j_index_start;
 597
 598         /* Outer loop uses 30 flops */
 599     }
 600
 601     /* Increment number of outer iterations */
 602     outeriter        += nri;
 603
 604     /* Update outer/inner flops */
 605
 606     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*30 + inneriter*88);
 607 }