src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecRF_VdwBham_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  *
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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_VdwBham_GeomW3P1_VF_c
  51  * Electrostatics interaction: ReactionField
  52  * VdW interaction:            Buckingham
  53  * Geometry:                   Water3-Particle
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecRF_VdwBham_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      = 3*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         = 3*vdwtype[jnr+0];
 201
 202             /**************************
 203              * CALCULATE INTERACTIONS *
 204              **************************/
 205
 206             r00              = rsq00*rinv00;
 207
 208             qq00             = iq0*jq0;
 209             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 210             cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 211             cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 212
 213             /* REACTION-FIELD ELECTROSTATICS */
 214             velec            = qq00*(rinv00+krf*rsq00-crf);
 215             felec            = qq00*(rinv00*rinvsq00-krf2);
 216
 217             /* BUCKINGHAM DISPERSION/REPULSION */
 218             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 219             vvdw6            = c6_00*rinvsix;
 220             br               = cexp2_00*r00;
 221             vvdwexp          = cexp1_00*exp(-br);
 222             vvdw             = vvdwexp - vvdw6*(1.0/6.0);
 223             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 224
 225             /* Update potential sums from outer loop */
 226             velecsum        += velec;
 227             vvdwsum         += vvdw;
 228
 229             fscal            = felec+fvdw;
 230
 231             /* Calculate temporary vectorial force */
 232             tx               = fscal*dx00;
 233             ty               = fscal*dy00;
 234             tz               = fscal*dz00;
 235
 236             /* Update vectorial force */
 237             fix0            += tx;
 238             fiy0            += ty;
 239             fiz0            += tz;
 240             f[j_coord_offset+DIM*0+XX] -= tx;
 241             f[j_coord_offset+DIM*0+YY] -= ty;
 242             f[j_coord_offset+DIM*0+ZZ] -= tz;
 243
 244             /**************************
 245              * CALCULATE INTERACTIONS *
 246              **************************/
 247
 248             qq10             = iq1*jq0;
 249
 250             /* REACTION-FIELD ELECTROSTATICS */
 251             velec            = qq10*(rinv10+krf*rsq10-crf);
 252             felec            = qq10*(rinv10*rinvsq10-krf2);
 253
 254             /* Update potential sums from outer loop */
 255             velecsum        += velec;
 256
 257             fscal            = felec;
 258
 259             /* Calculate temporary vectorial force */
 260             tx               = fscal*dx10;
 261             ty               = fscal*dy10;
 262             tz               = fscal*dz10;
 263
 264             /* Update vectorial force */
 265             fix1            += tx;
 266             fiy1            += ty;
 267             fiz1            += tz;
 268             f[j_coord_offset+DIM*0+XX] -= tx;
 269             f[j_coord_offset+DIM*0+YY] -= ty;
 270             f[j_coord_offset+DIM*0+ZZ] -= tz;
 271
 272             /**************************
 273              * CALCULATE INTERACTIONS *
 274              **************************/
 275
 276             qq20             = iq2*jq0;
 277
 278             /* REACTION-FIELD ELECTROSTATICS */
 279             velec            = qq20*(rinv20+krf*rsq20-crf);
 280             felec            = qq20*(rinv20*rinvsq20-krf2);
 281
 282             /* Update potential sums from outer loop */
 283             velecsum        += velec;
 284
 285             fscal            = felec;
 286
 287             /* Calculate temporary vectorial force */
 288             tx               = fscal*dx20;
 289             ty               = fscal*dy20;
 290             tz               = fscal*dz20;
 291
 292             /* Update vectorial force */
 293             fix2            += tx;
 294             fiy2            += ty;
 295             fiz2            += tz;
 296             f[j_coord_offset+DIM*0+XX] -= tx;
 297             f[j_coord_offset+DIM*0+YY] -= ty;
 298             f[j_coord_offset+DIM*0+ZZ] -= tz;
 299
 300             /* Inner loop uses 135 flops */
 301         }
 302         /* End of innermost loop */
 303
 304         tx = ty = tz = 0;
 305         f[i_coord_offset+DIM*0+XX] += fix0;
 306         f[i_coord_offset+DIM*0+YY] += fiy0;
 307         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 308         tx                         += fix0;
 309         ty                         += fiy0;
 310         tz                         += fiz0;
 311         f[i_coord_offset+DIM*1+XX] += fix1;
 312         f[i_coord_offset+DIM*1+YY] += fiy1;
 313         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 314         tx                         += fix1;
 315         ty                         += fiy1;
 316         tz                         += fiz1;
 317         f[i_coord_offset+DIM*2+XX] += fix2;
 318         f[i_coord_offset+DIM*2+YY] += fiy2;
 319         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 320         tx                         += fix2;
 321         ty                         += fiy2;
 322         tz                         += fiz2;
 323         fshift[i_shift_offset+XX]  += tx;
 324         fshift[i_shift_offset+YY]  += ty;
 325         fshift[i_shift_offset+ZZ]  += tz;
 326
 327         ggid                        = gid[iidx];
 328         /* Update potential energies */
 329         kernel_data->energygrp_elec[ggid] += velecsum;
 330         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 331
 332         /* Increment number of inner iterations */
 333         inneriter                  += j_index_end - j_index_start;
 334
 335         /* Outer loop uses 32 flops */
 336     }
 337
 338     /* Increment number of outer iterations */
 339     outeriter        += nri;
 340
 341     /* Update outer/inner flops */
 342
 343     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*32 + inneriter*135);
 344 }
 345 /*
 346  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwBham_GeomW3P1_F_c
 347  * Electrostatics interaction: ReactionField
 348  * VdW interaction:            Buckingham
 349  * Geometry:                   Water3-Particle
 350  * Calculate force/pot:        Force
 351  */
 352 void
 353 nb_kernel_ElecRF_VdwBham_GeomW3P1_F_c
 354                     (t_nblist                    * gmx_restrict       nlist,
 355                      rvec                        * gmx_restrict          xx,
 356                      rvec                        * gmx_restrict          ff,
 357                      t_forcerec                  * gmx_restrict          fr,
 358                      t_mdatoms                   * gmx_restrict     mdatoms,
 359                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 360                      t_nrnb                      * gmx_restrict        nrnb)
 361 {
 362     int              i_shift_offset,i_coord_offset,j_coord_offset;
 363     int              j_index_start,j_index_end;
 364     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 365     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 366     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 367     real             *shiftvec,*fshift,*x,*f;
 368     int              vdwioffset0;
 369     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 370     int              vdwioffset1;
 371     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 372     int              vdwioffset2;
 373     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 374     int              vdwjidx0;
 375     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 376     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 377     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
 378     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
 379     real             velec,felec,velecsum,facel,crf,krf,krf2;
 380     real             *charge;
 381     int              nvdwtype;
 382     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 383     int              *vdwtype;
 384     real             *vdwparam;
 385
 386     x                = xx[0];
 387     f                = ff[0];
 388
 389     nri              = nlist->nri;
 390     iinr             = nlist->iinr;
 391     jindex           = nlist->jindex;
 392     jjnr             = nlist->jjnr;
 393     shiftidx         = nlist->shift;
 394     gid              = nlist->gid;
 395     shiftvec         = fr->shift_vec[0];
 396     fshift           = fr->fshift[0];
 397     facel            = fr->epsfac;
 398     charge           = mdatoms->chargeA;
 399     krf              = fr->ic->k_rf;
 400     krf2             = krf*2.0;
 401     crf              = fr->ic->c_rf;
 402     nvdwtype         = fr->ntype;
 403     vdwparam         = fr->nbfp;
 404     vdwtype          = mdatoms->typeA;
 405
 406     /* Setup water-specific parameters */
 407     inr              = nlist->iinr[0];
 408     iq0              = facel*charge[inr+0];
 409     iq1              = facel*charge[inr+1];
 410     iq2              = facel*charge[inr+2];
 411     vdwioffset0      = 3*nvdwtype*vdwtype[inr+0];
 412
 413     outeriter        = 0;
 414     inneriter        = 0;
 415
 416     /* Start outer loop over neighborlists */
 417     for(iidx=0; iidx<nri; iidx++)
 418     {
 419         /* Load shift vector for this list */
 420         i_shift_offset   = DIM*shiftidx[iidx];
 421         shX              = shiftvec[i_shift_offset+XX];
 422         shY              = shiftvec[i_shift_offset+YY];
 423         shZ              = shiftvec[i_shift_offset+ZZ];
 424
 425         /* Load limits for loop over neighbors */
 426         j_index_start    = jindex[iidx];
 427         j_index_end      = jindex[iidx+1];
 428
 429         /* Get outer coordinate index */
 430         inr              = iinr[iidx];
 431         i_coord_offset   = DIM*inr;
 432
 433         /* Load i particle coords and add shift vector */
 434         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 435         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 436         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 437         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 438         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 439         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 440         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 441         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 442         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 443
 444         fix0             = 0.0;
 445         fiy0             = 0.0;
 446         fiz0             = 0.0;
 447         fix1             = 0.0;
 448         fiy1             = 0.0;
 449         fiz1             = 0.0;
 450         fix2             = 0.0;
 451         fiy2             = 0.0;
 452         fiz2             = 0.0;
 453
 454         /* Start inner kernel loop */
 455         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 456         {
 457             /* Get j neighbor index, and coordinate index */
 458             jnr              = jjnr[jidx];
 459             j_coord_offset   = DIM*jnr;
 460
 461             /* load j atom coordinates */
 462             jx0              = x[j_coord_offset+DIM*0+XX];
 463             jy0              = x[j_coord_offset+DIM*0+YY];
 464             jz0              = x[j_coord_offset+DIM*0+ZZ];
 465
 466             /* Calculate displacement vector */
 467             dx00             = ix0 - jx0;
 468             dy00             = iy0 - jy0;
 469             dz00             = iz0 - jz0;
 470             dx10             = ix1 - jx0;
 471             dy10             = iy1 - jy0;
 472             dz10             = iz1 - jz0;
 473             dx20             = ix2 - jx0;
 474             dy20             = iy2 - jy0;
 475             dz20             = iz2 - jz0;
 476
 477             /* Calculate squared distance and things based on it */
 478             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 479             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 480             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 481
 482             rinv00           = gmx_invsqrt(rsq00);
 483             rinv10           = gmx_invsqrt(rsq10);
 484             rinv20           = gmx_invsqrt(rsq20);
 485
 486             rinvsq00         = rinv00*rinv00;
 487             rinvsq10         = rinv10*rinv10;
 488             rinvsq20         = rinv20*rinv20;
 489
 490             /* Load parameters for j particles */
 491             jq0              = charge[jnr+0];
 492             vdwjidx0         = 3*vdwtype[jnr+0];
 493
 494             /**************************
 495              * CALCULATE INTERACTIONS *
 496              **************************/
 497
 498             r00              = rsq00*rinv00;
 499
 500             qq00             = iq0*jq0;
 501             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 502             cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 503             cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 504
 505             /* REACTION-FIELD ELECTROSTATICS */
 506             felec            = qq00*(rinv00*rinvsq00-krf2);
 507
 508             /* BUCKINGHAM DISPERSION/REPULSION */
 509             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 510             vvdw6            = c6_00*rinvsix;
 511             br               = cexp2_00*r00;
 512             vvdwexp          = cexp1_00*exp(-br);
 513             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 514
 515             fscal            = felec+fvdw;
 516
 517             /* Calculate temporary vectorial force */
 518             tx               = fscal*dx00;
 519             ty               = fscal*dy00;
 520             tz               = fscal*dz00;
 521
 522             /* Update vectorial force */
 523             fix0            += tx;
 524             fiy0            += ty;
 525             fiz0            += tz;
 526             f[j_coord_offset+DIM*0+XX] -= tx;
 527             f[j_coord_offset+DIM*0+YY] -= ty;
 528             f[j_coord_offset+DIM*0+ZZ] -= tz;
 529
 530             /**************************
 531              * CALCULATE INTERACTIONS *
 532              **************************/
 533
 534             qq10             = iq1*jq0;
 535
 536             /* REACTION-FIELD ELECTROSTATICS */
 537             felec            = qq10*(rinv10*rinvsq10-krf2);
 538
 539             fscal            = felec;
 540
 541             /* Calculate temporary vectorial force */
 542             tx               = fscal*dx10;
 543             ty               = fscal*dy10;
 544             tz               = fscal*dz10;
 545
 546             /* Update vectorial force */
 547             fix1            += tx;
 548             fiy1            += ty;
 549             fiz1            += tz;
 550             f[j_coord_offset+DIM*0+XX] -= tx;
 551             f[j_coord_offset+DIM*0+YY] -= ty;
 552             f[j_coord_offset+DIM*0+ZZ] -= tz;
 553
 554             /**************************
 555              * CALCULATE INTERACTIONS *
 556              **************************/
 557
 558             qq20             = iq2*jq0;
 559
 560             /* REACTION-FIELD ELECTROSTATICS */
 561             felec            = qq20*(rinv20*rinvsq20-krf2);
 562
 563             fscal            = felec;
 564
 565             /* Calculate temporary vectorial force */
 566             tx               = fscal*dx20;
 567             ty               = fscal*dy20;
 568             tz               = fscal*dz20;
 569
 570             /* Update vectorial force */
 571             fix2            += tx;
 572             fiy2            += ty;
 573             fiz2            += tz;
 574             f[j_coord_offset+DIM*0+XX] -= tx;
 575             f[j_coord_offset+DIM*0+YY] -= ty;
 576             f[j_coord_offset+DIM*0+ZZ] -= tz;
 577
 578             /* Inner loop uses 117 flops */
 579         }
 580         /* End of innermost loop */
 581
 582         tx = ty = tz = 0;
 583         f[i_coord_offset+DIM*0+XX] += fix0;
 584         f[i_coord_offset+DIM*0+YY] += fiy0;
 585         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 586         tx                         += fix0;
 587         ty                         += fiy0;
 588         tz                         += fiz0;
 589         f[i_coord_offset+DIM*1+XX] += fix1;
 590         f[i_coord_offset+DIM*1+YY] += fiy1;
 591         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 592         tx                         += fix1;
 593         ty                         += fiy1;
 594         tz                         += fiz1;
 595         f[i_coord_offset+DIM*2+XX] += fix2;
 596         f[i_coord_offset+DIM*2+YY] += fiy2;
 597         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 598         tx                         += fix2;
 599         ty                         += fiy2;
 600         tz                         += fiz2;
 601         fshift[i_shift_offset+XX]  += tx;
 602         fshift[i_shift_offset+YY]  += ty;
 603         fshift[i_shift_offset+ZZ]  += tz;
 604
 605         /* Increment number of inner iterations */
 606         inneriter                  += j_index_end - j_index_start;
 607
 608         /* Outer loop uses 30 flops */
 609     }
 610
 611     /* Increment number of outer iterations */
 612     outeriter        += nri;
 613
 614     /* Update outer/inner flops */
 615
 616     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*30 + inneriter*117);
 617 }