src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecCoul_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_ElecCoul_VdwLJ_GeomW3P1_VF_c
  49  * Electrostatics interaction: Coulomb
  50  * VdW interaction:            LennardJones
  51  * Geometry:                   Water3-Particle
  52  * Calculate force/pot:        PotentialAndForce
  53  */
  54 void
  55 nb_kernel_ElecCoul_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     nvdwtype         = fr->ntype;
 102     vdwparam         = fr->nbfp;
 103     vdwtype          = mdatoms->typeA;
 104
 105     /* Setup water-specific parameters */
 106     inr              = nlist->iinr[0];
 107     iq0              = facel*charge[inr+0];
 108     iq1              = facel*charge[inr+1];
 109     iq2              = facel*charge[inr+2];
 110     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 111
 112     outeriter        = 0;
 113     inneriter        = 0;
 114
 115     /* Start outer loop over neighborlists */
 116     for(iidx=0; iidx<nri; iidx++)
 117     {
 118         /* Load shift vector for this list */
 119         i_shift_offset   = DIM*shiftidx[iidx];
 120         shX              = shiftvec[i_shift_offset+XX];
 121         shY              = shiftvec[i_shift_offset+YY];
 122         shZ              = shiftvec[i_shift_offset+ZZ];
 123
 124         /* Load limits for loop over neighbors */
 125         j_index_start    = jindex[iidx];
 126         j_index_end      = jindex[iidx+1];
 127
 128         /* Get outer coordinate index */
 129         inr              = iinr[iidx];
 130         i_coord_offset   = DIM*inr;
 131
 132         /* Load i particle coords and add shift vector */
 133         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 134         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 135         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 136         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 137         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 138         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 139         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 140         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 141         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 142
 143         fix0             = 0.0;
 144         fiy0             = 0.0;
 145         fiz0             = 0.0;
 146         fix1             = 0.0;
 147         fiy1             = 0.0;
 148         fiz1             = 0.0;
 149         fix2             = 0.0;
 150         fiy2             = 0.0;
 151         fiz2             = 0.0;
 152
 153         /* Reset potential sums */
 154         velecsum         = 0.0;
 155         vvdwsum          = 0.0;
 156
 157         /* Start inner kernel loop */
 158         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 159         {
 160             /* Get j neighbor index, and coordinate index */
 161             jnr              = jjnr[jidx];
 162             j_coord_offset   = DIM*jnr;
 163
 164             /* load j atom coordinates */
 165             jx0              = x[j_coord_offset+DIM*0+XX];
 166             jy0              = x[j_coord_offset+DIM*0+YY];
 167             jz0              = x[j_coord_offset+DIM*0+ZZ];
 168
 169             /* Calculate displacement vector */
 170             dx00             = ix0 - jx0;
 171             dy00             = iy0 - jy0;
 172             dz00             = iz0 - jz0;
 173             dx10             = ix1 - jx0;
 174             dy10             = iy1 - jy0;
 175             dz10             = iz1 - jz0;
 176             dx20             = ix2 - jx0;
 177             dy20             = iy2 - jy0;
 178             dz20             = iz2 - jz0;
 179
 180             /* Calculate squared distance and things based on it */
 181             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 182             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 183             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 184
 185             rinv00           = gmx_invsqrt(rsq00);
 186             rinv10           = gmx_invsqrt(rsq10);
 187             rinv20           = gmx_invsqrt(rsq20);
 188
 189             rinvsq00         = rinv00*rinv00;
 190             rinvsq10         = rinv10*rinv10;
 191             rinvsq20         = rinv20*rinv20;
 192
 193             /* Load parameters for j particles */
 194             jq0              = charge[jnr+0];
 195             vdwjidx0         = 2*vdwtype[jnr+0];
 196
 197             /**************************
 198              * CALCULATE INTERACTIONS *
 199              **************************/
 200
 201             qq00             = iq0*jq0;
 202             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 203             c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 204
 205             /* COULOMB ELECTROSTATICS */
 206             velec            = qq00*rinv00;
 207             felec            = velec*rinvsq00;
 208
 209             /* LENNARD-JONES DISPERSION/REPULSION */
 210
 211             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 212             vvdw6            = c6_00*rinvsix;
 213             vvdw12           = c12_00*rinvsix*rinvsix;
 214             vvdw             = vvdw12*(1.0/12.0) - vvdw6*(1.0/6.0);
 215             fvdw             = (vvdw12-vvdw6)*rinvsq00;
 216
 217             /* Update potential sums from outer loop */
 218             velecsum        += velec;
 219             vvdwsum         += vvdw;
 220
 221             fscal            = felec+fvdw;
 222
 223             /* Calculate temporary vectorial force */
 224             tx               = fscal*dx00;
 225             ty               = fscal*dy00;
 226             tz               = fscal*dz00;
 227
 228             /* Update vectorial force */
 229             fix0            += tx;
 230             fiy0            += ty;
 231             fiz0            += tz;
 232             f[j_coord_offset+DIM*0+XX] -= tx;
 233             f[j_coord_offset+DIM*0+YY] -= ty;
 234             f[j_coord_offset+DIM*0+ZZ] -= tz;
 235
 236             /**************************
 237              * CALCULATE INTERACTIONS *
 238              **************************/
 239
 240             qq10             = iq1*jq0;
 241
 242             /* COULOMB ELECTROSTATICS */
 243             velec            = qq10*rinv10;
 244             felec            = velec*rinvsq10;
 245
 246             /* Update potential sums from outer loop */
 247             velecsum        += velec;
 248
 249             fscal            = felec;
 250
 251             /* Calculate temporary vectorial force */
 252             tx               = fscal*dx10;
 253             ty               = fscal*dy10;
 254             tz               = fscal*dz10;
 255
 256             /* Update vectorial force */
 257             fix1            += tx;
 258             fiy1            += ty;
 259             fiz1            += tz;
 260             f[j_coord_offset+DIM*0+XX] -= tx;
 261             f[j_coord_offset+DIM*0+YY] -= ty;
 262             f[j_coord_offset+DIM*0+ZZ] -= tz;
 263
 264             /**************************
 265              * CALCULATE INTERACTIONS *
 266              **************************/
 267
 268             qq20             = iq2*jq0;
 269
 270             /* COULOMB ELECTROSTATICS */
 271             velec            = qq20*rinv20;
 272             felec            = velec*rinvsq20;
 273
 274             /* Update potential sums from outer loop */
 275             velecsum        += velec;
 276
 277             fscal            = felec;
 278
 279             /* Calculate temporary vectorial force */
 280             tx               = fscal*dx20;
 281             ty               = fscal*dy20;
 282             tz               = fscal*dz20;
 283
 284             /* Update vectorial force */
 285             fix2            += tx;
 286             fiy2            += ty;
 287             fiz2            += tz;
 288             f[j_coord_offset+DIM*0+XX] -= tx;
 289             f[j_coord_offset+DIM*0+YY] -= ty;
 290             f[j_coord_offset+DIM*0+ZZ] -= tz;
 291
 292             /* Inner loop uses 96 flops */
 293         }
 294         /* End of innermost loop */
 295
 296         tx = ty = tz = 0;
 297         f[i_coord_offset+DIM*0+XX] += fix0;
 298         f[i_coord_offset+DIM*0+YY] += fiy0;
 299         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 300         tx                         += fix0;
 301         ty                         += fiy0;
 302         tz                         += fiz0;
 303         f[i_coord_offset+DIM*1+XX] += fix1;
 304         f[i_coord_offset+DIM*1+YY] += fiy1;
 305         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 306         tx                         += fix1;
 307         ty                         += fiy1;
 308         tz                         += fiz1;
 309         f[i_coord_offset+DIM*2+XX] += fix2;
 310         f[i_coord_offset+DIM*2+YY] += fiy2;
 311         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 312         tx                         += fix2;
 313         ty                         += fiy2;
 314         tz                         += fiz2;
 315         fshift[i_shift_offset+XX]  += tx;
 316         fshift[i_shift_offset+YY]  += ty;
 317         fshift[i_shift_offset+ZZ]  += tz;
 318
 319         ggid                        = gid[iidx];
 320         /* Update potential energies */
 321         kernel_data->energygrp_elec[ggid] += velecsum;
 322         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 323
 324         /* Increment number of inner iterations */
 325         inneriter                  += j_index_end - j_index_start;
 326
 327         /* Outer loop uses 32 flops */
 328     }
 329
 330     /* Increment number of outer iterations */
 331     outeriter        += nri;
 332
 333     /* Update outer/inner flops */
 334
 335     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*32 + inneriter*96);
 336 }
 337 /*
 338  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwLJ_GeomW3P1_F_c
 339  * Electrostatics interaction: Coulomb
 340  * VdW interaction:            LennardJones
 341  * Geometry:                   Water3-Particle
 342  * Calculate force/pot:        Force
 343  */
 344 void
 345 nb_kernel_ElecCoul_VdwLJ_GeomW3P1_F_c
 346                     (t_nblist                    * gmx_restrict       nlist,
 347                      rvec                        * gmx_restrict          xx,
 348                      rvec                        * gmx_restrict          ff,
 349                      t_forcerec                  * gmx_restrict          fr,
 350                      t_mdatoms                   * gmx_restrict     mdatoms,
 351                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 352                      t_nrnb                      * gmx_restrict        nrnb)
 353 {
 354     int              i_shift_offset,i_coord_offset,j_coord_offset;
 355     int              j_index_start,j_index_end;
 356     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 357     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 358     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 359     real             *shiftvec,*fshift,*x,*f;
 360     int              vdwioffset0;
 361     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 362     int              vdwioffset1;
 363     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 364     int              vdwioffset2;
 365     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 366     int              vdwjidx0;
 367     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 368     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 369     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
 370     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
 371     real             velec,felec,velecsum,facel,crf,krf,krf2;
 372     real             *charge;
 373     int              nvdwtype;
 374     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 375     int              *vdwtype;
 376     real             *vdwparam;
 377
 378     x                = xx[0];
 379     f                = ff[0];
 380
 381     nri              = nlist->nri;
 382     iinr             = nlist->iinr;
 383     jindex           = nlist->jindex;
 384     jjnr             = nlist->jjnr;
 385     shiftidx         = nlist->shift;
 386     gid              = nlist->gid;
 387     shiftvec         = fr->shift_vec[0];
 388     fshift           = fr->fshift[0];
 389     facel            = fr->epsfac;
 390     charge           = mdatoms->chargeA;
 391     nvdwtype         = fr->ntype;
 392     vdwparam         = fr->nbfp;
 393     vdwtype          = mdatoms->typeA;
 394
 395     /* Setup water-specific parameters */
 396     inr              = nlist->iinr[0];
 397     iq0              = facel*charge[inr+0];
 398     iq1              = facel*charge[inr+1];
 399     iq2              = facel*charge[inr+2];
 400     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 401
 402     outeriter        = 0;
 403     inneriter        = 0;
 404
 405     /* Start outer loop over neighborlists */
 406     for(iidx=0; iidx<nri; iidx++)
 407     {
 408         /* Load shift vector for this list */
 409         i_shift_offset   = DIM*shiftidx[iidx];
 410         shX              = shiftvec[i_shift_offset+XX];
 411         shY              = shiftvec[i_shift_offset+YY];
 412         shZ              = shiftvec[i_shift_offset+ZZ];
 413
 414         /* Load limits for loop over neighbors */
 415         j_index_start    = jindex[iidx];
 416         j_index_end      = jindex[iidx+1];
 417
 418         /* Get outer coordinate index */
 419         inr              = iinr[iidx];
 420         i_coord_offset   = DIM*inr;
 421
 422         /* Load i particle coords and add shift vector */
 423         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 424         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 425         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 426         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 427         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 428         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 429         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 430         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 431         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 432
 433         fix0             = 0.0;
 434         fiy0             = 0.0;
 435         fiz0             = 0.0;
 436         fix1             = 0.0;
 437         fiy1             = 0.0;
 438         fiz1             = 0.0;
 439         fix2             = 0.0;
 440         fiy2             = 0.0;
 441         fiz2             = 0.0;
 442
 443         /* Start inner kernel loop */
 444         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 445         {
 446             /* Get j neighbor index, and coordinate index */
 447             jnr              = jjnr[jidx];
 448             j_coord_offset   = DIM*jnr;
 449
 450             /* load j atom coordinates */
 451             jx0              = x[j_coord_offset+DIM*0+XX];
 452             jy0              = x[j_coord_offset+DIM*0+YY];
 453             jz0              = x[j_coord_offset+DIM*0+ZZ];
 454
 455             /* Calculate displacement vector */
 456             dx00             = ix0 - jx0;
 457             dy00             = iy0 - jy0;
 458             dz00             = iz0 - jz0;
 459             dx10             = ix1 - jx0;
 460             dy10             = iy1 - jy0;
 461             dz10             = iz1 - jz0;
 462             dx20             = ix2 - jx0;
 463             dy20             = iy2 - jy0;
 464             dz20             = iz2 - jz0;
 465
 466             /* Calculate squared distance and things based on it */
 467             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 468             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 469             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 470
 471             rinv00           = gmx_invsqrt(rsq00);
 472             rinv10           = gmx_invsqrt(rsq10);
 473             rinv20           = gmx_invsqrt(rsq20);
 474
 475             rinvsq00         = rinv00*rinv00;
 476             rinvsq10         = rinv10*rinv10;
 477             rinvsq20         = rinv20*rinv20;
 478
 479             /* Load parameters for j particles */
 480             jq0              = charge[jnr+0];
 481             vdwjidx0         = 2*vdwtype[jnr+0];
 482
 483             /**************************
 484              * CALCULATE INTERACTIONS *
 485              **************************/
 486
 487             qq00             = iq0*jq0;
 488             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 489             c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 490
 491             /* COULOMB ELECTROSTATICS */
 492             velec            = qq00*rinv00;
 493             felec            = velec*rinvsq00;
 494
 495             /* LENNARD-JONES DISPERSION/REPULSION */
 496
 497             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 498             fvdw             = (c12_00*rinvsix-c6_00)*rinvsix*rinvsq00;
 499
 500             fscal            = felec+fvdw;
 501
 502             /* Calculate temporary vectorial force */
 503             tx               = fscal*dx00;
 504             ty               = fscal*dy00;
 505             tz               = fscal*dz00;
 506
 507             /* Update vectorial force */
 508             fix0            += tx;
 509             fiy0            += ty;
 510             fiz0            += tz;
 511             f[j_coord_offset+DIM*0+XX] -= tx;
 512             f[j_coord_offset+DIM*0+YY] -= ty;
 513             f[j_coord_offset+DIM*0+ZZ] -= tz;
 514
 515             /**************************
 516              * CALCULATE INTERACTIONS *
 517              **************************/
 518
 519             qq10             = iq1*jq0;
 520
 521             /* COULOMB ELECTROSTATICS */
 522             velec            = qq10*rinv10;
 523             felec            = velec*rinvsq10;
 524
 525             fscal            = felec;
 526
 527             /* Calculate temporary vectorial force */
 528             tx               = fscal*dx10;
 529             ty               = fscal*dy10;
 530             tz               = fscal*dz10;
 531
 532             /* Update vectorial force */
 533             fix1            += tx;
 534             fiy1            += ty;
 535             fiz1            += tz;
 536             f[j_coord_offset+DIM*0+XX] -= tx;
 537             f[j_coord_offset+DIM*0+YY] -= ty;
 538             f[j_coord_offset+DIM*0+ZZ] -= tz;
 539
 540             /**************************
 541              * CALCULATE INTERACTIONS *
 542              **************************/
 543
 544             qq20             = iq2*jq0;
 545
 546             /* COULOMB ELECTROSTATICS */
 547             velec            = qq20*rinv20;
 548             felec            = velec*rinvsq20;
 549
 550             fscal            = felec;
 551
 552             /* Calculate temporary vectorial force */
 553             tx               = fscal*dx20;
 554             ty               = fscal*dy20;
 555             tz               = fscal*dz20;
 556
 557             /* Update vectorial force */
 558             fix2            += tx;
 559             fiy2            += ty;
 560             fiz2            += tz;
 561             f[j_coord_offset+DIM*0+XX] -= tx;
 562             f[j_coord_offset+DIM*0+YY] -= ty;
 563             f[j_coord_offset+DIM*0+ZZ] -= tz;
 564
 565             /* Inner loop uses 88 flops */
 566         }
 567         /* End of innermost loop */
 568
 569         tx = ty = tz = 0;
 570         f[i_coord_offset+DIM*0+XX] += fix0;
 571         f[i_coord_offset+DIM*0+YY] += fiy0;
 572         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 573         tx                         += fix0;
 574         ty                         += fiy0;
 575         tz                         += fiz0;
 576         f[i_coord_offset+DIM*1+XX] += fix1;
 577         f[i_coord_offset+DIM*1+YY] += fiy1;
 578         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 579         tx                         += fix1;
 580         ty                         += fiy1;
 581         tz                         += fiz1;
 582         f[i_coord_offset+DIM*2+XX] += fix2;
 583         f[i_coord_offset+DIM*2+YY] += fiy2;
 584         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 585         tx                         += fix2;
 586         ty                         += fiy2;
 587         tz                         += fiz2;
 588         fshift[i_shift_offset+XX]  += tx;
 589         fshift[i_shift_offset+YY]  += ty;
 590         fshift[i_shift_offset+ZZ]  += tz;
 591
 592         /* Increment number of inner iterations */
 593         inneriter                  += j_index_end - j_index_start;
 594
 595         /* Outer loop uses 30 flops */
 596     }
 597
 598     /* Increment number of outer iterations */
 599     outeriter        += nri;
 600
 601     /* Update outer/inner flops */
 602
 603     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*30 + inneriter*88);
 604 }