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) 2012,2013,2014, 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_ElecRF_VdwBham_GeomW3P1_VF_c
  49  * Electrostatics interaction: ReactionField
  50  * VdW interaction:            Buckingham
  51  * Geometry:                   Water3-Particle
  52  * Calculate force/pot:        PotentialAndForce
  53  */
  54 void
  55 nb_kernel_ElecRF_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     krf              = fr->ic->k_rf;
 102     krf2             = krf*2.0;
 103     crf              = fr->ic->c_rf;
 104     nvdwtype         = fr->ntype;
 105     vdwparam         = fr->nbfp;
 106     vdwtype          = mdatoms->typeA;
 107
 108     /* Setup water-specific parameters */
 109     inr              = nlist->iinr[0];
 110     iq0              = facel*charge[inr+0];
 111     iq1              = facel*charge[inr+1];
 112     iq2              = facel*charge[inr+2];
 113     vdwioffset0      = 3*nvdwtype*vdwtype[inr+0];
 114
 115     outeriter        = 0;
 116     inneriter        = 0;
 117
 118     /* Start outer loop over neighborlists */
 119     for(iidx=0; iidx<nri; iidx++)
 120     {
 121         /* Load shift vector for this list */
 122         i_shift_offset   = DIM*shiftidx[iidx];
 123         shX              = shiftvec[i_shift_offset+XX];
 124         shY              = shiftvec[i_shift_offset+YY];
 125         shZ              = shiftvec[i_shift_offset+ZZ];
 126
 127         /* Load limits for loop over neighbors */
 128         j_index_start    = jindex[iidx];
 129         j_index_end      = jindex[iidx+1];
 130
 131         /* Get outer coordinate index */
 132         inr              = iinr[iidx];
 133         i_coord_offset   = DIM*inr;
 134
 135         /* Load i particle coords and add shift vector */
 136         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 137         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 138         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 139         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 140         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 141         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 142         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 143         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 144         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 145
 146         fix0             = 0.0;
 147         fiy0             = 0.0;
 148         fiz0             = 0.0;
 149         fix1             = 0.0;
 150         fiy1             = 0.0;
 151         fiz1             = 0.0;
 152         fix2             = 0.0;
 153         fiy2             = 0.0;
 154         fiz2             = 0.0;
 155
 156         /* Reset potential sums */
 157         velecsum         = 0.0;
 158         vvdwsum          = 0.0;
 159
 160         /* Start inner kernel loop */
 161         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 162         {
 163             /* Get j neighbor index, and coordinate index */
 164             jnr              = jjnr[jidx];
 165             j_coord_offset   = DIM*jnr;
 166
 167             /* load j atom coordinates */
 168             jx0              = x[j_coord_offset+DIM*0+XX];
 169             jy0              = x[j_coord_offset+DIM*0+YY];
 170             jz0              = x[j_coord_offset+DIM*0+ZZ];
 171
 172             /* Calculate displacement vector */
 173             dx00             = ix0 - jx0;
 174             dy00             = iy0 - jy0;
 175             dz00             = iz0 - jz0;
 176             dx10             = ix1 - jx0;
 177             dy10             = iy1 - jy0;
 178             dz10             = iz1 - jz0;
 179             dx20             = ix2 - jx0;
 180             dy20             = iy2 - jy0;
 181             dz20             = iz2 - jz0;
 182
 183             /* Calculate squared distance and things based on it */
 184             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 185             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 186             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 187
 188             rinv00           = gmx_invsqrt(rsq00);
 189             rinv10           = gmx_invsqrt(rsq10);
 190             rinv20           = gmx_invsqrt(rsq20);
 191
 192             rinvsq00         = rinv00*rinv00;
 193             rinvsq10         = rinv10*rinv10;
 194             rinvsq20         = rinv20*rinv20;
 195
 196             /* Load parameters for j particles */
 197             jq0              = charge[jnr+0];
 198             vdwjidx0         = 3*vdwtype[jnr+0];
 199
 200             /**************************
 201              * CALCULATE INTERACTIONS *
 202              **************************/
 203
 204             r00              = rsq00*rinv00;
 205
 206             qq00             = iq0*jq0;
 207             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 208             cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 209             cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 210
 211             /* REACTION-FIELD ELECTROSTATICS */
 212             velec            = qq00*(rinv00+krf*rsq00-crf);
 213             felec            = qq00*(rinv00*rinvsq00-krf2);
 214
 215             /* BUCKINGHAM DISPERSION/REPULSION */
 216             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 217             vvdw6            = c6_00*rinvsix;
 218             br               = cexp2_00*r00;
 219             vvdwexp          = cexp1_00*exp(-br);
 220             vvdw             = vvdwexp - vvdw6*(1.0/6.0);
 221             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 222
 223             /* Update potential sums from outer loop */
 224             velecsum        += velec;
 225             vvdwsum         += vvdw;
 226
 227             fscal            = felec+fvdw;
 228
 229             /* Calculate temporary vectorial force */
 230             tx               = fscal*dx00;
 231             ty               = fscal*dy00;
 232             tz               = fscal*dz00;
 233
 234             /* Update vectorial force */
 235             fix0            += tx;
 236             fiy0            += ty;
 237             fiz0            += tz;
 238             f[j_coord_offset+DIM*0+XX] -= tx;
 239             f[j_coord_offset+DIM*0+YY] -= ty;
 240             f[j_coord_offset+DIM*0+ZZ] -= tz;
 241
 242             /**************************
 243              * CALCULATE INTERACTIONS *
 244              **************************/
 245
 246             qq10             = iq1*jq0;
 247
 248             /* REACTION-FIELD ELECTROSTATICS */
 249             velec            = qq10*(rinv10+krf*rsq10-crf);
 250             felec            = qq10*(rinv10*rinvsq10-krf2);
 251
 252             /* Update potential sums from outer loop */
 253             velecsum        += velec;
 254
 255             fscal            = felec;
 256
 257             /* Calculate temporary vectorial force */
 258             tx               = fscal*dx10;
 259             ty               = fscal*dy10;
 260             tz               = fscal*dz10;
 261
 262             /* Update vectorial force */
 263             fix1            += tx;
 264             fiy1            += ty;
 265             fiz1            += tz;
 266             f[j_coord_offset+DIM*0+XX] -= tx;
 267             f[j_coord_offset+DIM*0+YY] -= ty;
 268             f[j_coord_offset+DIM*0+ZZ] -= tz;
 269
 270             /**************************
 271              * CALCULATE INTERACTIONS *
 272              **************************/
 273
 274             qq20             = iq2*jq0;
 275
 276             /* REACTION-FIELD ELECTROSTATICS */
 277             velec            = qq20*(rinv20+krf*rsq20-crf);
 278             felec            = qq20*(rinv20*rinvsq20-krf2);
 279
 280             /* Update potential sums from outer loop */
 281             velecsum        += velec;
 282
 283             fscal            = felec;
 284
 285             /* Calculate temporary vectorial force */
 286             tx               = fscal*dx20;
 287             ty               = fscal*dy20;
 288             tz               = fscal*dz20;
 289
 290             /* Update vectorial force */
 291             fix2            += tx;
 292             fiy2            += ty;
 293             fiz2            += tz;
 294             f[j_coord_offset+DIM*0+XX] -= tx;
 295             f[j_coord_offset+DIM*0+YY] -= ty;
 296             f[j_coord_offset+DIM*0+ZZ] -= tz;
 297
 298             /* Inner loop uses 135 flops */
 299         }
 300         /* End of innermost loop */
 301
 302         tx = ty = tz = 0;
 303         f[i_coord_offset+DIM*0+XX] += fix0;
 304         f[i_coord_offset+DIM*0+YY] += fiy0;
 305         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 306         tx                         += fix0;
 307         ty                         += fiy0;
 308         tz                         += fiz0;
 309         f[i_coord_offset+DIM*1+XX] += fix1;
 310         f[i_coord_offset+DIM*1+YY] += fiy1;
 311         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 312         tx                         += fix1;
 313         ty                         += fiy1;
 314         tz                         += fiz1;
 315         f[i_coord_offset+DIM*2+XX] += fix2;
 316         f[i_coord_offset+DIM*2+YY] += fiy2;
 317         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 318         tx                         += fix2;
 319         ty                         += fiy2;
 320         tz                         += fiz2;
 321         fshift[i_shift_offset+XX]  += tx;
 322         fshift[i_shift_offset+YY]  += ty;
 323         fshift[i_shift_offset+ZZ]  += tz;
 324
 325         ggid                        = gid[iidx];
 326         /* Update potential energies */
 327         kernel_data->energygrp_elec[ggid] += velecsum;
 328         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 329
 330         /* Increment number of inner iterations */
 331         inneriter                  += j_index_end - j_index_start;
 332
 333         /* Outer loop uses 32 flops */
 334     }
 335
 336     /* Increment number of outer iterations */
 337     outeriter        += nri;
 338
 339     /* Update outer/inner flops */
 340
 341     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*32 + inneriter*135);
 342 }
 343 /*
 344  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwBham_GeomW3P1_F_c
 345  * Electrostatics interaction: ReactionField
 346  * VdW interaction:            Buckingham
 347  * Geometry:                   Water3-Particle
 348  * Calculate force/pot:        Force
 349  */
 350 void
 351 nb_kernel_ElecRF_VdwBham_GeomW3P1_F_c
 352                     (t_nblist                    * gmx_restrict       nlist,
 353                      rvec                        * gmx_restrict          xx,
 354                      rvec                        * gmx_restrict          ff,
 355                      t_forcerec                  * gmx_restrict          fr,
 356                      t_mdatoms                   * gmx_restrict     mdatoms,
 357                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 358                      t_nrnb                      * gmx_restrict        nrnb)
 359 {
 360     int              i_shift_offset,i_coord_offset,j_coord_offset;
 361     int              j_index_start,j_index_end;
 362     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 363     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 364     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 365     real             *shiftvec,*fshift,*x,*f;
 366     int              vdwioffset0;
 367     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 368     int              vdwioffset1;
 369     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 370     int              vdwioffset2;
 371     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 372     int              vdwjidx0;
 373     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 374     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 375     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
 376     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
 377     real             velec,felec,velecsum,facel,crf,krf,krf2;
 378     real             *charge;
 379     int              nvdwtype;
 380     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 381     int              *vdwtype;
 382     real             *vdwparam;
 383
 384     x                = xx[0];
 385     f                = ff[0];
 386
 387     nri              = nlist->nri;
 388     iinr             = nlist->iinr;
 389     jindex           = nlist->jindex;
 390     jjnr             = nlist->jjnr;
 391     shiftidx         = nlist->shift;
 392     gid              = nlist->gid;
 393     shiftvec         = fr->shift_vec[0];
 394     fshift           = fr->fshift[0];
 395     facel            = fr->epsfac;
 396     charge           = mdatoms->chargeA;
 397     krf              = fr->ic->k_rf;
 398     krf2             = krf*2.0;
 399     crf              = fr->ic->c_rf;
 400     nvdwtype         = fr->ntype;
 401     vdwparam         = fr->nbfp;
 402     vdwtype          = mdatoms->typeA;
 403
 404     /* Setup water-specific parameters */
 405     inr              = nlist->iinr[0];
 406     iq0              = facel*charge[inr+0];
 407     iq1              = facel*charge[inr+1];
 408     iq2              = facel*charge[inr+2];
 409     vdwioffset0      = 3*nvdwtype*vdwtype[inr+0];
 410
 411     outeriter        = 0;
 412     inneriter        = 0;
 413
 414     /* Start outer loop over neighborlists */
 415     for(iidx=0; iidx<nri; iidx++)
 416     {
 417         /* Load shift vector for this list */
 418         i_shift_offset   = DIM*shiftidx[iidx];
 419         shX              = shiftvec[i_shift_offset+XX];
 420         shY              = shiftvec[i_shift_offset+YY];
 421         shZ              = shiftvec[i_shift_offset+ZZ];
 422
 423         /* Load limits for loop over neighbors */
 424         j_index_start    = jindex[iidx];
 425         j_index_end      = jindex[iidx+1];
 426
 427         /* Get outer coordinate index */
 428         inr              = iinr[iidx];
 429         i_coord_offset   = DIM*inr;
 430
 431         /* Load i particle coords and add shift vector */
 432         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 433         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 434         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 435         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 436         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 437         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 438         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 439         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 440         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 441
 442         fix0             = 0.0;
 443         fiy0             = 0.0;
 444         fiz0             = 0.0;
 445         fix1             = 0.0;
 446         fiy1             = 0.0;
 447         fiz1             = 0.0;
 448         fix2             = 0.0;
 449         fiy2             = 0.0;
 450         fiz2             = 0.0;
 451
 452         /* Start inner kernel loop */
 453         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 454         {
 455             /* Get j neighbor index, and coordinate index */
 456             jnr              = jjnr[jidx];
 457             j_coord_offset   = DIM*jnr;
 458
 459             /* load j atom coordinates */
 460             jx0              = x[j_coord_offset+DIM*0+XX];
 461             jy0              = x[j_coord_offset+DIM*0+YY];
 462             jz0              = x[j_coord_offset+DIM*0+ZZ];
 463
 464             /* Calculate displacement vector */
 465             dx00             = ix0 - jx0;
 466             dy00             = iy0 - jy0;
 467             dz00             = iz0 - jz0;
 468             dx10             = ix1 - jx0;
 469             dy10             = iy1 - jy0;
 470             dz10             = iz1 - jz0;
 471             dx20             = ix2 - jx0;
 472             dy20             = iy2 - jy0;
 473             dz20             = iz2 - jz0;
 474
 475             /* Calculate squared distance and things based on it */
 476             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 477             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 478             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 479
 480             rinv00           = gmx_invsqrt(rsq00);
 481             rinv10           = gmx_invsqrt(rsq10);
 482             rinv20           = gmx_invsqrt(rsq20);
 483
 484             rinvsq00         = rinv00*rinv00;
 485             rinvsq10         = rinv10*rinv10;
 486             rinvsq20         = rinv20*rinv20;
 487
 488             /* Load parameters for j particles */
 489             jq0              = charge[jnr+0];
 490             vdwjidx0         = 3*vdwtype[jnr+0];
 491
 492             /**************************
 493              * CALCULATE INTERACTIONS *
 494              **************************/
 495
 496             r00              = rsq00*rinv00;
 497
 498             qq00             = iq0*jq0;
 499             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 500             cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 501             cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 502
 503             /* REACTION-FIELD ELECTROSTATICS */
 504             felec            = qq00*(rinv00*rinvsq00-krf2);
 505
 506             /* BUCKINGHAM DISPERSION/REPULSION */
 507             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 508             vvdw6            = c6_00*rinvsix;
 509             br               = cexp2_00*r00;
 510             vvdwexp          = cexp1_00*exp(-br);
 511             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 512
 513             fscal            = felec+fvdw;
 514
 515             /* Calculate temporary vectorial force */
 516             tx               = fscal*dx00;
 517             ty               = fscal*dy00;
 518             tz               = fscal*dz00;
 519
 520             /* Update vectorial force */
 521             fix0            += tx;
 522             fiy0            += ty;
 523             fiz0            += tz;
 524             f[j_coord_offset+DIM*0+XX] -= tx;
 525             f[j_coord_offset+DIM*0+YY] -= ty;
 526             f[j_coord_offset+DIM*0+ZZ] -= tz;
 527
 528             /**************************
 529              * CALCULATE INTERACTIONS *
 530              **************************/
 531
 532             qq10             = iq1*jq0;
 533
 534             /* REACTION-FIELD ELECTROSTATICS */
 535             felec            = qq10*(rinv10*rinvsq10-krf2);
 536
 537             fscal            = felec;
 538
 539             /* Calculate temporary vectorial force */
 540             tx               = fscal*dx10;
 541             ty               = fscal*dy10;
 542             tz               = fscal*dz10;
 543
 544             /* Update vectorial force */
 545             fix1            += tx;
 546             fiy1            += ty;
 547             fiz1            += tz;
 548             f[j_coord_offset+DIM*0+XX] -= tx;
 549             f[j_coord_offset+DIM*0+YY] -= ty;
 550             f[j_coord_offset+DIM*0+ZZ] -= tz;
 551
 552             /**************************
 553              * CALCULATE INTERACTIONS *
 554              **************************/
 555
 556             qq20             = iq2*jq0;
 557
 558             /* REACTION-FIELD ELECTROSTATICS */
 559             felec            = qq20*(rinv20*rinvsq20-krf2);
 560
 561             fscal            = felec;
 562
 563             /* Calculate temporary vectorial force */
 564             tx               = fscal*dx20;
 565             ty               = fscal*dy20;
 566             tz               = fscal*dz20;
 567
 568             /* Update vectorial force */
 569             fix2            += tx;
 570             fiy2            += ty;
 571             fiz2            += tz;
 572             f[j_coord_offset+DIM*0+XX] -= tx;
 573             f[j_coord_offset+DIM*0+YY] -= ty;
 574             f[j_coord_offset+DIM*0+ZZ] -= tz;
 575
 576             /* Inner loop uses 117 flops */
 577         }
 578         /* End of innermost loop */
 579
 580         tx = ty = tz = 0;
 581         f[i_coord_offset+DIM*0+XX] += fix0;
 582         f[i_coord_offset+DIM*0+YY] += fiy0;
 583         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 584         tx                         += fix0;
 585         ty                         += fiy0;
 586         tz                         += fiz0;
 587         f[i_coord_offset+DIM*1+XX] += fix1;
 588         f[i_coord_offset+DIM*1+YY] += fiy1;
 589         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 590         tx                         += fix1;
 591         ty                         += fiy1;
 592         tz                         += fiz1;
 593         f[i_coord_offset+DIM*2+XX] += fix2;
 594         f[i_coord_offset+DIM*2+YY] += fiy2;
 595         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 596         tx                         += fix2;
 597         ty                         += fiy2;
 598         tz                         += fiz2;
 599         fshift[i_shift_offset+XX]  += tx;
 600         fshift[i_shift_offset+YY]  += ty;
 601         fshift[i_shift_offset+ZZ]  += tz;
 602
 603         /* Increment number of inner iterations */
 604         inneriter                  += j_index_end - j_index_start;
 605
 606         /* Outer loop uses 30 flops */
 607     }
 608
 609     /* Increment number of outer iterations */
 610     outeriter        += nri;
 611
 612     /* Update outer/inner flops */
 613
 614     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*30 + inneriter*117);
 615 }