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 "gmxpre.h"
  39
  40 #include "config.h"
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "gromacs/legacyheaders/types/simple.h"
  46 #include "gromacs/math/vec.h"
  47 #include "gromacs/legacyheaders/nrnb.h"
  48
  49 /*
  50  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwBham_GeomW3P1_VF_c
  51  * Electrostatics interaction: Coulomb
  52  * VdW interaction:            Buckingham
  53  * Geometry:                   Water3-Particle
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecCoul_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     nvdwtype         = fr->ntype;
 104     vdwparam         = fr->nbfp;
 105     vdwtype          = mdatoms->typeA;
 106
 107     /* Setup water-specific parameters */
 108     inr              = nlist->iinr[0];
 109     iq0              = facel*charge[inr+0];
 110     iq1              = facel*charge[inr+1];
 111     iq2              = facel*charge[inr+2];
 112     vdwioffset0      = 3*nvdwtype*vdwtype[inr+0];
 113
 114     outeriter        = 0;
 115     inneriter        = 0;
 116
 117     /* Start outer loop over neighborlists */
 118     for(iidx=0; iidx<nri; iidx++)
 119     {
 120         /* Load shift vector for this list */
 121         i_shift_offset   = DIM*shiftidx[iidx];
 122         shX              = shiftvec[i_shift_offset+XX];
 123         shY              = shiftvec[i_shift_offset+YY];
 124         shZ              = shiftvec[i_shift_offset+ZZ];
 125
 126         /* Load limits for loop over neighbors */
 127         j_index_start    = jindex[iidx];
 128         j_index_end      = jindex[iidx+1];
 129
 130         /* Get outer coordinate index */
 131         inr              = iinr[iidx];
 132         i_coord_offset   = DIM*inr;
 133
 134         /* Load i particle coords and add shift vector */
 135         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 136         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 137         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 138         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 139         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 140         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 141         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 142         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 143         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 144
 145         fix0             = 0.0;
 146         fiy0             = 0.0;
 147         fiz0             = 0.0;
 148         fix1             = 0.0;
 149         fiy1             = 0.0;
 150         fiz1             = 0.0;
 151         fix2             = 0.0;
 152         fiy2             = 0.0;
 153         fiz2             = 0.0;
 154
 155         /* Reset potential sums */
 156         velecsum         = 0.0;
 157         vvdwsum          = 0.0;
 158
 159         /* Start inner kernel loop */
 160         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 161         {
 162             /* Get j neighbor index, and coordinate index */
 163             jnr              = jjnr[jidx];
 164             j_coord_offset   = DIM*jnr;
 165
 166             /* load j atom coordinates */
 167             jx0              = x[j_coord_offset+DIM*0+XX];
 168             jy0              = x[j_coord_offset+DIM*0+YY];
 169             jz0              = x[j_coord_offset+DIM*0+ZZ];
 170
 171             /* Calculate displacement vector */
 172             dx00             = ix0 - jx0;
 173             dy00             = iy0 - jy0;
 174             dz00             = iz0 - jz0;
 175             dx10             = ix1 - jx0;
 176             dy10             = iy1 - jy0;
 177             dz10             = iz1 - jz0;
 178             dx20             = ix2 - jx0;
 179             dy20             = iy2 - jy0;
 180             dz20             = iz2 - jz0;
 181
 182             /* Calculate squared distance and things based on it */
 183             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 184             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 185             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 186
 187             rinv00           = gmx_invsqrt(rsq00);
 188             rinv10           = gmx_invsqrt(rsq10);
 189             rinv20           = gmx_invsqrt(rsq20);
 190
 191             rinvsq00         = rinv00*rinv00;
 192             rinvsq10         = rinv10*rinv10;
 193             rinvsq20         = rinv20*rinv20;
 194
 195             /* Load parameters for j particles */
 196             jq0              = charge[jnr+0];
 197             vdwjidx0         = 3*vdwtype[jnr+0];
 198
 199             /**************************
 200              * CALCULATE INTERACTIONS *
 201              **************************/
 202
 203             r00              = rsq00*rinv00;
 204
 205             qq00             = iq0*jq0;
 206             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 207             cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 208             cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 209
 210             /* COULOMB ELECTROSTATICS */
 211             velec            = qq00*rinv00;
 212             felec            = velec*rinvsq00;
 213
 214             /* BUCKINGHAM DISPERSION/REPULSION */
 215             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 216             vvdw6            = c6_00*rinvsix;
 217             br               = cexp2_00*r00;
 218             vvdwexp          = cexp1_00*exp(-br);
 219             vvdw             = vvdwexp - vvdw6*(1.0/6.0);
 220             fvdw             = (br*vvdwexp-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             /* COULOMB ELECTROSTATICS */
 248             velec            = qq10*rinv10;
 249             felec            = velec*rinvsq10;
 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             /* COULOMB ELECTROSTATICS */
 276             velec            = qq20*rinv20;
 277             felec            = velec*rinvsq20;
 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 123 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*123);
 341 }
 342 /*
 343  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwBham_GeomW3P1_F_c
 344  * Electrostatics interaction: Coulomb
 345  * VdW interaction:            Buckingham
 346  * Geometry:                   Water3-Particle
 347  * Calculate force/pot:        Force
 348  */
 349 void
 350 nb_kernel_ElecCoul_VdwBham_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     nvdwtype         = fr->ntype;
 397     vdwparam         = fr->nbfp;
 398     vdwtype          = mdatoms->typeA;
 399
 400     /* Setup water-specific parameters */
 401     inr              = nlist->iinr[0];
 402     iq0              = facel*charge[inr+0];
 403     iq1              = facel*charge[inr+1];
 404     iq2              = facel*charge[inr+2];
 405     vdwioffset0      = 3*nvdwtype*vdwtype[inr+0];
 406
 407     outeriter        = 0;
 408     inneriter        = 0;
 409
 410     /* Start outer loop over neighborlists */
 411     for(iidx=0; iidx<nri; iidx++)
 412     {
 413         /* Load shift vector for this list */
 414         i_shift_offset   = DIM*shiftidx[iidx];
 415         shX              = shiftvec[i_shift_offset+XX];
 416         shY              = shiftvec[i_shift_offset+YY];
 417         shZ              = shiftvec[i_shift_offset+ZZ];
 418
 419         /* Load limits for loop over neighbors */
 420         j_index_start    = jindex[iidx];
 421         j_index_end      = jindex[iidx+1];
 422
 423         /* Get outer coordinate index */
 424         inr              = iinr[iidx];
 425         i_coord_offset   = DIM*inr;
 426
 427         /* Load i particle coords and add shift vector */
 428         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 429         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 430         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 431         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 432         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 433         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 434         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 435         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 436         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 437
 438         fix0             = 0.0;
 439         fiy0             = 0.0;
 440         fiz0             = 0.0;
 441         fix1             = 0.0;
 442         fiy1             = 0.0;
 443         fiz1             = 0.0;
 444         fix2             = 0.0;
 445         fiy2             = 0.0;
 446         fiz2             = 0.0;
 447
 448         /* Start inner kernel loop */
 449         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 450         {
 451             /* Get j neighbor index, and coordinate index */
 452             jnr              = jjnr[jidx];
 453             j_coord_offset   = DIM*jnr;
 454
 455             /* load j atom coordinates */
 456             jx0              = x[j_coord_offset+DIM*0+XX];
 457             jy0              = x[j_coord_offset+DIM*0+YY];
 458             jz0              = x[j_coord_offset+DIM*0+ZZ];
 459
 460             /* Calculate displacement vector */
 461             dx00             = ix0 - jx0;
 462             dy00             = iy0 - jy0;
 463             dz00             = iz0 - jz0;
 464             dx10             = ix1 - jx0;
 465             dy10             = iy1 - jy0;
 466             dz10             = iz1 - jz0;
 467             dx20             = ix2 - jx0;
 468             dy20             = iy2 - jy0;
 469             dz20             = iz2 - jz0;
 470
 471             /* Calculate squared distance and things based on it */
 472             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 473             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 474             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 475
 476             rinv00           = gmx_invsqrt(rsq00);
 477             rinv10           = gmx_invsqrt(rsq10);
 478             rinv20           = gmx_invsqrt(rsq20);
 479
 480             rinvsq00         = rinv00*rinv00;
 481             rinvsq10         = rinv10*rinv10;
 482             rinvsq20         = rinv20*rinv20;
 483
 484             /* Load parameters for j particles */
 485             jq0              = charge[jnr+0];
 486             vdwjidx0         = 3*vdwtype[jnr+0];
 487
 488             /**************************
 489              * CALCULATE INTERACTIONS *
 490              **************************/
 491
 492             r00              = rsq00*rinv00;
 493
 494             qq00             = iq0*jq0;
 495             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 496             cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 497             cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 498
 499             /* COULOMB ELECTROSTATICS */
 500             velec            = qq00*rinv00;
 501             felec            = velec*rinvsq00;
 502
 503             /* BUCKINGHAM DISPERSION/REPULSION */
 504             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 505             vvdw6            = c6_00*rinvsix;
 506             br               = cexp2_00*r00;
 507             vvdwexp          = cexp1_00*exp(-br);
 508             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 509
 510             fscal            = felec+fvdw;
 511
 512             /* Calculate temporary vectorial force */
 513             tx               = fscal*dx00;
 514             ty               = fscal*dy00;
 515             tz               = fscal*dz00;
 516
 517             /* Update vectorial force */
 518             fix0            += tx;
 519             fiy0            += ty;
 520             fiz0            += tz;
 521             f[j_coord_offset+DIM*0+XX] -= tx;
 522             f[j_coord_offset+DIM*0+YY] -= ty;
 523             f[j_coord_offset+DIM*0+ZZ] -= tz;
 524
 525             /**************************
 526              * CALCULATE INTERACTIONS *
 527              **************************/
 528
 529             qq10             = iq1*jq0;
 530
 531             /* COULOMB ELECTROSTATICS */
 532             velec            = qq10*rinv10;
 533             felec            = velec*rinvsq10;
 534
 535             fscal            = felec;
 536
 537             /* Calculate temporary vectorial force */
 538             tx               = fscal*dx10;
 539             ty               = fscal*dy10;
 540             tz               = fscal*dz10;
 541
 542             /* Update vectorial force */
 543             fix1            += tx;
 544             fiy1            += ty;
 545             fiz1            += tz;
 546             f[j_coord_offset+DIM*0+XX] -= tx;
 547             f[j_coord_offset+DIM*0+YY] -= ty;
 548             f[j_coord_offset+DIM*0+ZZ] -= tz;
 549
 550             /**************************
 551              * CALCULATE INTERACTIONS *
 552              **************************/
 553
 554             qq20             = iq2*jq0;
 555
 556             /* COULOMB ELECTROSTATICS */
 557             velec            = qq20*rinv20;
 558             felec            = velec*rinvsq20;
 559
 560             fscal            = felec;
 561
 562             /* Calculate temporary vectorial force */
 563             tx               = fscal*dx20;
 564             ty               = fscal*dy20;
 565             tz               = fscal*dz20;
 566
 567             /* Update vectorial force */
 568             fix2            += tx;
 569             fiy2            += ty;
 570             fiz2            += tz;
 571             f[j_coord_offset+DIM*0+XX] -= tx;
 572             f[j_coord_offset+DIM*0+YY] -= ty;
 573             f[j_coord_offset+DIM*0+ZZ] -= tz;
 574
 575             /* Inner loop uses 117 flops */
 576         }
 577         /* End of innermost loop */
 578
 579         tx = ty = tz = 0;
 580         f[i_coord_offset+DIM*0+XX] += fix0;
 581         f[i_coord_offset+DIM*0+YY] += fiy0;
 582         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 583         tx                         += fix0;
 584         ty                         += fiy0;
 585         tz                         += fiz0;
 586         f[i_coord_offset+DIM*1+XX] += fix1;
 587         f[i_coord_offset+DIM*1+YY] += fiy1;
 588         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 589         tx                         += fix1;
 590         ty                         += fiy1;
 591         tz                         += fiz1;
 592         f[i_coord_offset+DIM*2+XX] += fix2;
 593         f[i_coord_offset+DIM*2+YY] += fiy2;
 594         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 595         tx                         += fix2;
 596         ty                         += fiy2;
 597         tz                         += fiz2;
 598         fshift[i_shift_offset+XX]  += tx;
 599         fshift[i_shift_offset+YY]  += ty;
 600         fshift[i_shift_offset+ZZ]  += tz;
 601
 602         /* Increment number of inner iterations */
 603         inneriter                  += j_index_end - j_index_start;
 604
 605         /* Outer loop uses 30 flops */
 606     }
 607
 608     /* Increment number of outer iterations */
 609     outeriter        += nri;
 610
 611     /* Update outer/inner flops */
 612
 613     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*30 + inneriter*117);
 614 }