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, 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  *
  14  * GROMACS is distributed in the hope that it will be useful,
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  35 /*
  36  * Note: this file was generated by the GROMACS c kernel generator.
  37  */
  38 #ifdef HAVE_CONFIG_H
  39 #include <config.h>
  40 #endif
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "types/simple.h"
  46 #include "vec.h"
  47 #include "nrnb.h"
  48
  49 /*
  50  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwLJ_GeomW3P1_VF_c
  51  * Electrostatics interaction: ReactionField
  52  * VdW interaction:            LennardJones
  53  * Geometry:                   Water3-Particle
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecRF_VdwLJ_GeomW3P1_VF_c
  58                     (t_nblist                    * gmx_restrict       nlist,
  59                      rvec                        * gmx_restrict          xx,
  60                      rvec                        * gmx_restrict          ff,
  61                      t_forcerec                  * gmx_restrict          fr,
  62                      t_mdatoms                   * gmx_restrict     mdatoms,
  63                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  64                      t_nrnb                      * gmx_restrict        nrnb)
  65 {
  66     int              i_shift_offset,i_coord_offset,j_coord_offset;
  67     int              j_index_start,j_index_end;
  68     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
  69     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
  70     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  71     real             *shiftvec,*fshift,*x,*f;
  72     int              vdwioffset0;
  73     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  74     int              vdwioffset1;
  75     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  76     int              vdwioffset2;
  77     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  78     int              vdwjidx0;
  79     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  80     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
  81     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
  82     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
  83     real             velec,felec,velecsum,facel,crf,krf,krf2;
  84     real             *charge;
  85     int              nvdwtype;
  86     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
  87     int              *vdwtype;
  88     real             *vdwparam;
  89
  90     x                = xx[0];
  91     f                = ff[0];
  92
  93     nri              = nlist->nri;
  94     iinr             = nlist->iinr;
  95     jindex           = nlist->jindex;
  96     jjnr             = nlist->jjnr;
  97     shiftidx         = nlist->shift;
  98     gid              = nlist->gid;
  99     shiftvec         = fr->shift_vec[0];
 100     fshift           = fr->fshift[0];
 101     facel            = fr->epsfac;
 102     charge           = mdatoms->chargeA;
 103     krf              = fr->ic->k_rf;
 104     krf2             = krf*2.0;
 105     crf              = fr->ic->c_rf;
 106     nvdwtype         = fr->ntype;
 107     vdwparam         = fr->nbfp;
 108     vdwtype          = mdatoms->typeA;
 109
 110     /* Setup water-specific parameters */
 111     inr              = nlist->iinr[0];
 112     iq0              = facel*charge[inr+0];
 113     iq1              = facel*charge[inr+1];
 114     iq2              = facel*charge[inr+2];
 115     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 116
 117     outeriter        = 0;
 118     inneriter        = 0;
 119
 120     /* Start outer loop over neighborlists */
 121     for(iidx=0; iidx<nri; iidx++)
 122     {
 123         /* Load shift vector for this list */
 124         i_shift_offset   = DIM*shiftidx[iidx];
 125         shX              = shiftvec[i_shift_offset+XX];
 126         shY              = shiftvec[i_shift_offset+YY];
 127         shZ              = shiftvec[i_shift_offset+ZZ];
 128
 129         /* Load limits for loop over neighbors */
 130         j_index_start    = jindex[iidx];
 131         j_index_end      = jindex[iidx+1];
 132
 133         /* Get outer coordinate index */
 134         inr              = iinr[iidx];
 135         i_coord_offset   = DIM*inr;
 136
 137         /* Load i particle coords and add shift vector */
 138         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 139         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 140         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 141         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 142         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 143         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 144         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 145         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 146         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 147
 148         fix0             = 0.0;
 149         fiy0             = 0.0;
 150         fiz0             = 0.0;
 151         fix1             = 0.0;
 152         fiy1             = 0.0;
 153         fiz1             = 0.0;
 154         fix2             = 0.0;
 155         fiy2             = 0.0;
 156         fiz2             = 0.0;
 157
 158         /* Reset potential sums */
 159         velecsum         = 0.0;
 160         vvdwsum          = 0.0;
 161
 162         /* Start inner kernel loop */
 163         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 164         {
 165             /* Get j neighbor index, and coordinate index */
 166             jnr              = jjnr[jidx];
 167             j_coord_offset   = DIM*jnr;
 168
 169             /* load j atom coordinates */
 170             jx0              = x[j_coord_offset+DIM*0+XX];
 171             jy0              = x[j_coord_offset+DIM*0+YY];
 172             jz0              = x[j_coord_offset+DIM*0+ZZ];
 173
 174             /* Calculate displacement vector */
 175             dx00             = ix0 - jx0;
 176             dy00             = iy0 - jy0;
 177             dz00             = iz0 - jz0;
 178             dx10             = ix1 - jx0;
 179             dy10             = iy1 - jy0;
 180             dz10             = iz1 - jz0;
 181             dx20             = ix2 - jx0;
 182             dy20             = iy2 - jy0;
 183             dz20             = iz2 - jz0;
 184
 185             /* Calculate squared distance and things based on it */
 186             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 187             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 188             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 189
 190             rinv00           = gmx_invsqrt(rsq00);
 191             rinv10           = gmx_invsqrt(rsq10);
 192             rinv20           = gmx_invsqrt(rsq20);
 193
 194             rinvsq00         = rinv00*rinv00;
 195             rinvsq10         = rinv10*rinv10;
 196             rinvsq20         = rinv20*rinv20;
 197
 198             /* Load parameters for j particles */
 199             jq0              = charge[jnr+0];
 200             vdwjidx0         = 2*vdwtype[jnr+0];
 201
 202             /**************************
 203              * CALCULATE INTERACTIONS *
 204              **************************/
 205
 206             qq00             = iq0*jq0;
 207             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 208             c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 209
 210             /* REACTION-FIELD ELECTROSTATICS */
 211             velec            = qq00*(rinv00+krf*rsq00-crf);
 212             felec            = qq00*(rinv00*rinvsq00-krf2);
 213
 214             /* LENNARD-JONES DISPERSION/REPULSION */
 215
 216             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 217             vvdw6            = c6_00*rinvsix;
 218             vvdw12           = c12_00*rinvsix*rinvsix;
 219             vvdw             = vvdw12*(1.0/12.0) - vvdw6*(1.0/6.0);
 220             fvdw             = (vvdw12-vvdw6)*rinvsq00;
 221
 222             /* Update potential sums from outer loop */
 223             velecsum        += velec;
 224             vvdwsum         += vvdw;
 225
 226             fscal            = felec+fvdw;
 227
 228             /* Calculate temporary vectorial force */
 229             tx               = fscal*dx00;
 230             ty               = fscal*dy00;
 231             tz               = fscal*dz00;
 232
 233             /* Update vectorial force */
 234             fix0            += tx;
 235             fiy0            += ty;
 236             fiz0            += tz;
 237             f[j_coord_offset+DIM*0+XX] -= tx;
 238             f[j_coord_offset+DIM*0+YY] -= ty;
 239             f[j_coord_offset+DIM*0+ZZ] -= tz;
 240
 241             /**************************
 242              * CALCULATE INTERACTIONS *
 243              **************************/
 244
 245             qq10             = iq1*jq0;
 246
 247             /* REACTION-FIELD ELECTROSTATICS */
 248             velec            = qq10*(rinv10+krf*rsq10-crf);
 249             felec            = qq10*(rinv10*rinvsq10-krf2);
 250
 251             /* Update potential sums from outer loop */
 252             velecsum        += velec;
 253
 254             fscal            = felec;
 255
 256             /* Calculate temporary vectorial force */
 257             tx               = fscal*dx10;
 258             ty               = fscal*dy10;
 259             tz               = fscal*dz10;
 260
 261             /* Update vectorial force */
 262             fix1            += tx;
 263             fiy1            += ty;
 264             fiz1            += tz;
 265             f[j_coord_offset+DIM*0+XX] -= tx;
 266             f[j_coord_offset+DIM*0+YY] -= ty;
 267             f[j_coord_offset+DIM*0+ZZ] -= tz;
 268
 269             /**************************
 270              * CALCULATE INTERACTIONS *
 271              **************************/
 272
 273             qq20             = iq2*jq0;
 274
 275             /* REACTION-FIELD ELECTROSTATICS */
 276             velec            = qq20*(rinv20+krf*rsq20-crf);
 277             felec            = qq20*(rinv20*rinvsq20-krf2);
 278
 279             /* Update potential sums from outer loop */
 280             velecsum        += velec;
 281
 282             fscal            = felec;
 283
 284             /* Calculate temporary vectorial force */
 285             tx               = fscal*dx20;
 286             ty               = fscal*dy20;
 287             tz               = fscal*dz20;
 288
 289             /* Update vectorial force */
 290             fix2            += tx;
 291             fiy2            += ty;
 292             fiz2            += tz;
 293             f[j_coord_offset+DIM*0+XX] -= tx;
 294             f[j_coord_offset+DIM*0+YY] -= ty;
 295             f[j_coord_offset+DIM*0+ZZ] -= tz;
 296
 297             /* Inner loop uses 108 flops */
 298         }
 299         /* End of innermost loop */
 300
 301         tx = ty = tz = 0;
 302         f[i_coord_offset+DIM*0+XX] += fix0;
 303         f[i_coord_offset+DIM*0+YY] += fiy0;
 304         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 305         tx                         += fix0;
 306         ty                         += fiy0;
 307         tz                         += fiz0;
 308         f[i_coord_offset+DIM*1+XX] += fix1;
 309         f[i_coord_offset+DIM*1+YY] += fiy1;
 310         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 311         tx                         += fix1;
 312         ty                         += fiy1;
 313         tz                         += fiz1;
 314         f[i_coord_offset+DIM*2+XX] += fix2;
 315         f[i_coord_offset+DIM*2+YY] += fiy2;
 316         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 317         tx                         += fix2;
 318         ty                         += fiy2;
 319         tz                         += fiz2;
 320         fshift[i_shift_offset+XX]  += tx;
 321         fshift[i_shift_offset+YY]  += ty;
 322         fshift[i_shift_offset+ZZ]  += tz;
 323
 324         ggid                        = gid[iidx];
 325         /* Update potential energies */
 326         kernel_data->energygrp_elec[ggid] += velecsum;
 327         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 328
 329         /* Increment number of inner iterations */
 330         inneriter                  += j_index_end - j_index_start;
 331
 332         /* Outer loop uses 32 flops */
 333     }
 334
 335     /* Increment number of outer iterations */
 336     outeriter        += nri;
 337
 338     /* Update outer/inner flops */
 339
 340     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*32 + inneriter*108);
 341 }
 342 /*
 343  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwLJ_GeomW3P1_F_c
 344  * Electrostatics interaction: ReactionField
 345  * VdW interaction:            LennardJones
 346  * Geometry:                   Water3-Particle
 347  * Calculate force/pot:        Force
 348  */
 349 void
 350 nb_kernel_ElecRF_VdwLJ_GeomW3P1_F_c
 351                     (t_nblist                    * gmx_restrict       nlist,
 352                      rvec                        * gmx_restrict          xx,
 353                      rvec                        * gmx_restrict          ff,
 354                      t_forcerec                  * gmx_restrict          fr,
 355                      t_mdatoms                   * gmx_restrict     mdatoms,
 356                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 357                      t_nrnb                      * gmx_restrict        nrnb)
 358 {
 359     int              i_shift_offset,i_coord_offset,j_coord_offset;
 360     int              j_index_start,j_index_end;
 361     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 362     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 363     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 364     real             *shiftvec,*fshift,*x,*f;
 365     int              vdwioffset0;
 366     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 367     int              vdwioffset1;
 368     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 369     int              vdwioffset2;
 370     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 371     int              vdwjidx0;
 372     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 373     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 374     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
 375     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
 376     real             velec,felec,velecsum,facel,crf,krf,krf2;
 377     real             *charge;
 378     int              nvdwtype;
 379     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 380     int              *vdwtype;
 381     real             *vdwparam;
 382
 383     x                = xx[0];
 384     f                = ff[0];
 385
 386     nri              = nlist->nri;
 387     iinr             = nlist->iinr;
 388     jindex           = nlist->jindex;
 389     jjnr             = nlist->jjnr;
 390     shiftidx         = nlist->shift;
 391     gid              = nlist->gid;
 392     shiftvec         = fr->shift_vec[0];
 393     fshift           = fr->fshift[0];
 394     facel            = fr->epsfac;
 395     charge           = mdatoms->chargeA;
 396     krf              = fr->ic->k_rf;
 397     krf2             = krf*2.0;
 398     crf              = fr->ic->c_rf;
 399     nvdwtype         = fr->ntype;
 400     vdwparam         = fr->nbfp;
 401     vdwtype          = mdatoms->typeA;
 402
 403     /* Setup water-specific parameters */
 404     inr              = nlist->iinr[0];
 405     iq0              = facel*charge[inr+0];
 406     iq1              = facel*charge[inr+1];
 407     iq2              = facel*charge[inr+2];
 408     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 409
 410     outeriter        = 0;
 411     inneriter        = 0;
 412
 413     /* Start outer loop over neighborlists */
 414     for(iidx=0; iidx<nri; iidx++)
 415     {
 416         /* Load shift vector for this list */
 417         i_shift_offset   = DIM*shiftidx[iidx];
 418         shX              = shiftvec[i_shift_offset+XX];
 419         shY              = shiftvec[i_shift_offset+YY];
 420         shZ              = shiftvec[i_shift_offset+ZZ];
 421
 422         /* Load limits for loop over neighbors */
 423         j_index_start    = jindex[iidx];
 424         j_index_end      = jindex[iidx+1];
 425
 426         /* Get outer coordinate index */
 427         inr              = iinr[iidx];
 428         i_coord_offset   = DIM*inr;
 429
 430         /* Load i particle coords and add shift vector */
 431         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 432         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 433         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 434         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 435         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 436         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 437         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 438         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 439         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 440
 441         fix0             = 0.0;
 442         fiy0             = 0.0;
 443         fiz0             = 0.0;
 444         fix1             = 0.0;
 445         fiy1             = 0.0;
 446         fiz1             = 0.0;
 447         fix2             = 0.0;
 448         fiy2             = 0.0;
 449         fiz2             = 0.0;
 450
 451         /* Start inner kernel loop */
 452         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 453         {
 454             /* Get j neighbor index, and coordinate index */
 455             jnr              = jjnr[jidx];
 456             j_coord_offset   = DIM*jnr;
 457
 458             /* load j atom coordinates */
 459             jx0              = x[j_coord_offset+DIM*0+XX];
 460             jy0              = x[j_coord_offset+DIM*0+YY];
 461             jz0              = x[j_coord_offset+DIM*0+ZZ];
 462
 463             /* Calculate displacement vector */
 464             dx00             = ix0 - jx0;
 465             dy00             = iy0 - jy0;
 466             dz00             = iz0 - jz0;
 467             dx10             = ix1 - jx0;
 468             dy10             = iy1 - jy0;
 469             dz10             = iz1 - jz0;
 470             dx20             = ix2 - jx0;
 471             dy20             = iy2 - jy0;
 472             dz20             = iz2 - jz0;
 473
 474             /* Calculate squared distance and things based on it */
 475             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 476             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 477             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 478
 479             rinv00           = gmx_invsqrt(rsq00);
 480             rinv10           = gmx_invsqrt(rsq10);
 481             rinv20           = gmx_invsqrt(rsq20);
 482
 483             rinvsq00         = rinv00*rinv00;
 484             rinvsq10         = rinv10*rinv10;
 485             rinvsq20         = rinv20*rinv20;
 486
 487             /* Load parameters for j particles */
 488             jq0              = charge[jnr+0];
 489             vdwjidx0         = 2*vdwtype[jnr+0];
 490
 491             /**************************
 492              * CALCULATE INTERACTIONS *
 493              **************************/
 494
 495             qq00             = iq0*jq0;
 496             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 497             c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 498
 499             /* REACTION-FIELD ELECTROSTATICS */
 500             felec            = qq00*(rinv00*rinvsq00-krf2);
 501
 502             /* LENNARD-JONES DISPERSION/REPULSION */
 503
 504             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 505             fvdw             = (c12_00*rinvsix-c6_00)*rinvsix*rinvsq00;
 506
 507             fscal            = felec+fvdw;
 508
 509             /* Calculate temporary vectorial force */
 510             tx               = fscal*dx00;
 511             ty               = fscal*dy00;
 512             tz               = fscal*dz00;
 513
 514             /* Update vectorial force */
 515             fix0            += tx;
 516             fiy0            += ty;
 517             fiz0            += tz;
 518             f[j_coord_offset+DIM*0+XX] -= tx;
 519             f[j_coord_offset+DIM*0+YY] -= ty;
 520             f[j_coord_offset+DIM*0+ZZ] -= tz;
 521
 522             /**************************
 523              * CALCULATE INTERACTIONS *
 524              **************************/
 525
 526             qq10             = iq1*jq0;
 527
 528             /* REACTION-FIELD ELECTROSTATICS */
 529             felec            = qq10*(rinv10*rinvsq10-krf2);
 530
 531             fscal            = felec;
 532
 533             /* Calculate temporary vectorial force */
 534             tx               = fscal*dx10;
 535             ty               = fscal*dy10;
 536             tz               = fscal*dz10;
 537
 538             /* Update vectorial force */
 539             fix1            += tx;
 540             fiy1            += ty;
 541             fiz1            += tz;
 542             f[j_coord_offset+DIM*0+XX] -= tx;
 543             f[j_coord_offset+DIM*0+YY] -= ty;
 544             f[j_coord_offset+DIM*0+ZZ] -= tz;
 545
 546             /**************************
 547              * CALCULATE INTERACTIONS *
 548              **************************/
 549
 550             qq20             = iq2*jq0;
 551
 552             /* REACTION-FIELD ELECTROSTATICS */
 553             felec            = qq20*(rinv20*rinvsq20-krf2);
 554
 555             fscal            = felec;
 556
 557             /* Calculate temporary vectorial force */
 558             tx               = fscal*dx20;
 559             ty               = fscal*dy20;
 560             tz               = fscal*dz20;
 561
 562             /* Update vectorial force */
 563             fix2            += tx;
 564             fiy2            += ty;
 565             fiz2            += tz;
 566             f[j_coord_offset+DIM*0+XX] -= tx;
 567             f[j_coord_offset+DIM*0+YY] -= ty;
 568             f[j_coord_offset+DIM*0+ZZ] -= tz;
 569
 570             /* Inner loop uses 88 flops */
 571         }
 572         /* End of innermost loop */
 573
 574         tx = ty = tz = 0;
 575         f[i_coord_offset+DIM*0+XX] += fix0;
 576         f[i_coord_offset+DIM*0+YY] += fiy0;
 577         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 578         tx                         += fix0;
 579         ty                         += fiy0;
 580         tz                         += fiz0;
 581         f[i_coord_offset+DIM*1+XX] += fix1;
 582         f[i_coord_offset+DIM*1+YY] += fiy1;
 583         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 584         tx                         += fix1;
 585         ty                         += fiy1;
 586         tz                         += fiz1;
 587         f[i_coord_offset+DIM*2+XX] += fix2;
 588         f[i_coord_offset+DIM*2+YY] += fiy2;
 589         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 590         tx                         += fix2;
 591         ty                         += fiy2;
 592         tz                         += fiz2;
 593         fshift[i_shift_offset+XX]  += tx;
 594         fshift[i_shift_offset+YY]  += ty;
 595         fshift[i_shift_offset+ZZ]  += tz;
 596
 597         /* Increment number of inner iterations */
 598         inneriter                  += j_index_end - j_index_start;
 599
 600         /* Outer loop uses 30 flops */
 601     }
 602
 603     /* Increment number of outer iterations */
 604     outeriter        += nri;
 605
 606     /* Update outer/inner flops */
 607
 608     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*30 + inneriter*88);
 609 }