src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecCoul_VdwBham_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 "types/simple.h"
  44 #include "gromacs/math/vec.h"
  45 #include "nrnb.h"
  46
  47 /*
  48  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwBham_GeomW3P1_VF_c
  49  * Electrostatics interaction: Coulomb
  50  * VdW interaction:            Buckingham
  51  * Geometry:                   Water3-Particle
  52  * Calculate force/pot:        PotentialAndForce
  53  */
  54 void
  55 nb_kernel_ElecCoul_VdwBham_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      = 3*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         = 3*vdwtype[jnr+0];
 196
 197             /**************************
 198              * CALCULATE INTERACTIONS *
 199              **************************/
 200
 201             r00              = rsq00*rinv00;
 202
 203             qq00             = iq0*jq0;
 204             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 205             cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 206             cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 207
 208             /* COULOMB ELECTROSTATICS */
 209             velec            = qq00*rinv00;
 210             felec            = velec*rinvsq00;
 211
 212             /* BUCKINGHAM DISPERSION/REPULSION */
 213             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 214             vvdw6            = c6_00*rinvsix;
 215             br               = cexp2_00*r00;
 216             vvdwexp          = cexp1_00*exp(-br);
 217             vvdw             = vvdwexp - vvdw6*(1.0/6.0);
 218             fvdw             = (br*vvdwexp-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             /* COULOMB ELECTROSTATICS */
 246             velec            = qq10*rinv10;
 247             felec            = velec*rinvsq10;
 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             /* COULOMB ELECTROSTATICS */
 274             velec            = qq20*rinv20;
 275             felec            = velec*rinvsq20;
 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 123 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*123);
 339 }
 340 /*
 341  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwBham_GeomW3P1_F_c
 342  * Electrostatics interaction: Coulomb
 343  * VdW interaction:            Buckingham
 344  * Geometry:                   Water3-Particle
 345  * Calculate force/pot:        Force
 346  */
 347 void
 348 nb_kernel_ElecCoul_VdwBham_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     nvdwtype         = fr->ntype;
 395     vdwparam         = fr->nbfp;
 396     vdwtype          = mdatoms->typeA;
 397
 398     /* Setup water-specific parameters */
 399     inr              = nlist->iinr[0];
 400     iq0              = facel*charge[inr+0];
 401     iq1              = facel*charge[inr+1];
 402     iq2              = facel*charge[inr+2];
 403     vdwioffset0      = 3*nvdwtype*vdwtype[inr+0];
 404
 405     outeriter        = 0;
 406     inneriter        = 0;
 407
 408     /* Start outer loop over neighborlists */
 409     for(iidx=0; iidx<nri; iidx++)
 410     {
 411         /* Load shift vector for this list */
 412         i_shift_offset   = DIM*shiftidx[iidx];
 413         shX              = shiftvec[i_shift_offset+XX];
 414         shY              = shiftvec[i_shift_offset+YY];
 415         shZ              = shiftvec[i_shift_offset+ZZ];
 416
 417         /* Load limits for loop over neighbors */
 418         j_index_start    = jindex[iidx];
 419         j_index_end      = jindex[iidx+1];
 420
 421         /* Get outer coordinate index */
 422         inr              = iinr[iidx];
 423         i_coord_offset   = DIM*inr;
 424
 425         /* Load i particle coords and add shift vector */
 426         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 427         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 428         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 429         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 430         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 431         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 432         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 433         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 434         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 435
 436         fix0             = 0.0;
 437         fiy0             = 0.0;
 438         fiz0             = 0.0;
 439         fix1             = 0.0;
 440         fiy1             = 0.0;
 441         fiz1             = 0.0;
 442         fix2             = 0.0;
 443         fiy2             = 0.0;
 444         fiz2             = 0.0;
 445
 446         /* Start inner kernel loop */
 447         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 448         {
 449             /* Get j neighbor index, and coordinate index */
 450             jnr              = jjnr[jidx];
 451             j_coord_offset   = DIM*jnr;
 452
 453             /* load j atom coordinates */
 454             jx0              = x[j_coord_offset+DIM*0+XX];
 455             jy0              = x[j_coord_offset+DIM*0+YY];
 456             jz0              = x[j_coord_offset+DIM*0+ZZ];
 457
 458             /* Calculate displacement vector */
 459             dx00             = ix0 - jx0;
 460             dy00             = iy0 - jy0;
 461             dz00             = iz0 - jz0;
 462             dx10             = ix1 - jx0;
 463             dy10             = iy1 - jy0;
 464             dz10             = iz1 - jz0;
 465             dx20             = ix2 - jx0;
 466             dy20             = iy2 - jy0;
 467             dz20             = iz2 - jz0;
 468
 469             /* Calculate squared distance and things based on it */
 470             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 471             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 472             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 473
 474             rinv00           = gmx_invsqrt(rsq00);
 475             rinv10           = gmx_invsqrt(rsq10);
 476             rinv20           = gmx_invsqrt(rsq20);
 477
 478             rinvsq00         = rinv00*rinv00;
 479             rinvsq10         = rinv10*rinv10;
 480             rinvsq20         = rinv20*rinv20;
 481
 482             /* Load parameters for j particles */
 483             jq0              = charge[jnr+0];
 484             vdwjidx0         = 3*vdwtype[jnr+0];
 485
 486             /**************************
 487              * CALCULATE INTERACTIONS *
 488              **************************/
 489
 490             r00              = rsq00*rinv00;
 491
 492             qq00             = iq0*jq0;
 493             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 494             cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 495             cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 496
 497             /* COULOMB ELECTROSTATICS */
 498             velec            = qq00*rinv00;
 499             felec            = velec*rinvsq00;
 500
 501             /* BUCKINGHAM DISPERSION/REPULSION */
 502             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 503             vvdw6            = c6_00*rinvsix;
 504             br               = cexp2_00*r00;
 505             vvdwexp          = cexp1_00*exp(-br);
 506             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 507
 508             fscal            = felec+fvdw;
 509
 510             /* Calculate temporary vectorial force */
 511             tx               = fscal*dx00;
 512             ty               = fscal*dy00;
 513             tz               = fscal*dz00;
 514
 515             /* Update vectorial force */
 516             fix0            += tx;
 517             fiy0            += ty;
 518             fiz0            += tz;
 519             f[j_coord_offset+DIM*0+XX] -= tx;
 520             f[j_coord_offset+DIM*0+YY] -= ty;
 521             f[j_coord_offset+DIM*0+ZZ] -= tz;
 522
 523             /**************************
 524              * CALCULATE INTERACTIONS *
 525              **************************/
 526
 527             qq10             = iq1*jq0;
 528
 529             /* COULOMB ELECTROSTATICS */
 530             velec            = qq10*rinv10;
 531             felec            = velec*rinvsq10;
 532
 533             fscal            = felec;
 534
 535             /* Calculate temporary vectorial force */
 536             tx               = fscal*dx10;
 537             ty               = fscal*dy10;
 538             tz               = fscal*dz10;
 539
 540             /* Update vectorial force */
 541             fix1            += tx;
 542             fiy1            += ty;
 543             fiz1            += tz;
 544             f[j_coord_offset+DIM*0+XX] -= tx;
 545             f[j_coord_offset+DIM*0+YY] -= ty;
 546             f[j_coord_offset+DIM*0+ZZ] -= tz;
 547
 548             /**************************
 549              * CALCULATE INTERACTIONS *
 550              **************************/
 551
 552             qq20             = iq2*jq0;
 553
 554             /* COULOMB ELECTROSTATICS */
 555             velec            = qq20*rinv20;
 556             felec            = velec*rinvsq20;
 557
 558             fscal            = felec;
 559
 560             /* Calculate temporary vectorial force */
 561             tx               = fscal*dx20;
 562             ty               = fscal*dy20;
 563             tz               = fscal*dz20;
 564
 565             /* Update vectorial force */
 566             fix2            += tx;
 567             fiy2            += ty;
 568             fiz2            += tz;
 569             f[j_coord_offset+DIM*0+XX] -= tx;
 570             f[j_coord_offset+DIM*0+YY] -= ty;
 571             f[j_coord_offset+DIM*0+ZZ] -= tz;
 572
 573             /* Inner loop uses 117 flops */
 574         }
 575         /* End of innermost loop */
 576
 577         tx = ty = tz = 0;
 578         f[i_coord_offset+DIM*0+XX] += fix0;
 579         f[i_coord_offset+DIM*0+YY] += fiy0;
 580         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 581         tx                         += fix0;
 582         ty                         += fiy0;
 583         tz                         += fiz0;
 584         f[i_coord_offset+DIM*1+XX] += fix1;
 585         f[i_coord_offset+DIM*1+YY] += fiy1;
 586         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 587         tx                         += fix1;
 588         ty                         += fiy1;
 589         tz                         += fiz1;
 590         f[i_coord_offset+DIM*2+XX] += fix2;
 591         f[i_coord_offset+DIM*2+YY] += fiy2;
 592         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 593         tx                         += fix2;
 594         ty                         += fiy2;
 595         tz                         += fiz2;
 596         fshift[i_shift_offset+XX]  += tx;
 597         fshift[i_shift_offset+YY]  += ty;
 598         fshift[i_shift_offset+ZZ]  += tz;
 599
 600         /* Increment number of inner iterations */
 601         inneriter                  += j_index_end - j_index_start;
 602
 603         /* Outer loop uses 30 flops */
 604     }
 605
 606     /* Increment number of outer iterations */
 607     outeriter        += nri;
 608
 609     /* Update outer/inner flops */
 610
 611     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*30 + inneriter*117);
 612 }