src/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecRF_VdwBham_GeomW3P1_c.c

   1 /*
   2  * Note: this file was generated by the Gromacs c kernel generator.
   3  *
   4  *                This source code is part of
   5  *
   6  *                 G   R   O   M   A   C   S
   7  *
   8  * Copyright (c) 2001-2012, The GROMACS Development Team
   9  *
  10  * Gromacs is a library for molecular simulation and trajectory analysis,
  11  * written by Erik Lindahl, David van der Spoel, Berk Hess, and others - for
  12  * a full list of developers and information, check out http://www.gromacs.org
  13  *
  14  * This program is free software; you can redistribute it and/or modify it under
  15  * the terms of the GNU Lesser General Public License as published by the Free
  16  * Software Foundation; either version 2 of the License, or (at your option) any
  17  * later version.
  18  *
  19  * To help fund GROMACS development, we humbly ask that you cite
  20  * the papers people have written on it - you can find them on the website.
  21  */
  22 #ifdef HAVE_CONFIG_H
  23 #include <config.h>
  24 #endif
  25
  26 #include <math.h>
  27
  28 #include "../nb_kernel.h"
  29 #include "types/simple.h"
  30 #include "vec.h"
  31 #include "nrnb.h"
  32
  33 /*
  34  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwBham_GeomW3P1_VF_c
  35  * Electrostatics interaction: ReactionField
  36  * VdW interaction:            Buckingham
  37  * Geometry:                   Water3-Particle
  38  * Calculate force/pot:        PotentialAndForce
  39  */
  40 void
  41 nb_kernel_ElecRF_VdwBham_GeomW3P1_VF_c
  42                     (t_nblist * gmx_restrict                nlist,
  43                      rvec * gmx_restrict                    xx,
  44                      rvec * gmx_restrict                    ff,
  45                      t_forcerec * gmx_restrict              fr,
  46                      t_mdatoms * gmx_restrict               mdatoms,
  47                      nb_kernel_data_t * gmx_restrict        kernel_data,
  48                      t_nrnb * gmx_restrict                  nrnb)
  49 {
  50     int              i_shift_offset,i_coord_offset,j_coord_offset;
  51     int              j_index_start,j_index_end;
  52     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
  53     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
  54     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  55     real             *shiftvec,*fshift,*x,*f;
  56     int              vdwioffset0;
  57     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  58     int              vdwioffset1;
  59     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  60     int              vdwioffset2;
  61     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  62     int              vdwjidx0;
  63     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  64     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
  65     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
  66     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
  67     real             velec,felec,velecsum,facel,crf,krf,krf2;
  68     real             *charge;
  69     int              nvdwtype;
  70     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
  71     int              *vdwtype;
  72     real             *vdwparam;
  73
  74     x                = xx[0];
  75     f                = ff[0];
  76
  77     nri              = nlist->nri;
  78     iinr             = nlist->iinr;
  79     jindex           = nlist->jindex;
  80     jjnr             = nlist->jjnr;
  81     shiftidx         = nlist->shift;
  82     gid              = nlist->gid;
  83     shiftvec         = fr->shift_vec[0];
  84     fshift           = fr->fshift[0];
  85     facel            = fr->epsfac;
  86     charge           = mdatoms->chargeA;
  87     krf              = fr->ic->k_rf;
  88     krf2             = krf*2.0;
  89     crf              = fr->ic->c_rf;
  90     nvdwtype         = fr->ntype;
  91     vdwparam         = fr->nbfp;
  92     vdwtype          = mdatoms->typeA;
  93
  94     /* Setup water-specific parameters */
  95     inr              = nlist->iinr[0];
  96     iq0              = facel*charge[inr+0];
  97     iq1              = facel*charge[inr+1];
  98     iq2              = facel*charge[inr+2];
  99     vdwioffset0      = 3*nvdwtype*vdwtype[inr+0];
 100
 101     outeriter        = 0;
 102     inneriter        = 0;
 103
 104     /* Start outer loop over neighborlists */
 105     for(iidx=0; iidx<nri; iidx++)
 106     {
 107         /* Load shift vector for this list */
 108         i_shift_offset   = DIM*shiftidx[iidx];
 109         shX              = shiftvec[i_shift_offset+XX];
 110         shY              = shiftvec[i_shift_offset+YY];
 111         shZ              = shiftvec[i_shift_offset+ZZ];
 112
 113         /* Load limits for loop over neighbors */
 114         j_index_start    = jindex[iidx];
 115         j_index_end      = jindex[iidx+1];
 116
 117         /* Get outer coordinate index */
 118         inr              = iinr[iidx];
 119         i_coord_offset   = DIM*inr;
 120
 121         /* Load i particle coords and add shift vector */
 122         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 123         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 124         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 125         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 126         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 127         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 128         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 129         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 130         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 131
 132         fix0             = 0.0;
 133         fiy0             = 0.0;
 134         fiz0             = 0.0;
 135         fix1             = 0.0;
 136         fiy1             = 0.0;
 137         fiz1             = 0.0;
 138         fix2             = 0.0;
 139         fiy2             = 0.0;
 140         fiz2             = 0.0;
 141
 142         /* Reset potential sums */
 143         velecsum         = 0.0;
 144         vvdwsum          = 0.0;
 145
 146         /* Start inner kernel loop */
 147         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 148         {
 149             /* Get j neighbor index, and coordinate index */
 150             jnr              = jjnr[jidx];
 151             j_coord_offset   = DIM*jnr;
 152
 153             /* load j atom coordinates */
 154             jx0              = x[j_coord_offset+DIM*0+XX];
 155             jy0              = x[j_coord_offset+DIM*0+YY];
 156             jz0              = x[j_coord_offset+DIM*0+ZZ];
 157
 158             /* Calculate displacement vector */
 159             dx00             = ix0 - jx0;
 160             dy00             = iy0 - jy0;
 161             dz00             = iz0 - jz0;
 162             dx10             = ix1 - jx0;
 163             dy10             = iy1 - jy0;
 164             dz10             = iz1 - jz0;
 165             dx20             = ix2 - jx0;
 166             dy20             = iy2 - jy0;
 167             dz20             = iz2 - jz0;
 168
 169             /* Calculate squared distance and things based on it */
 170             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 171             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 172             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 173
 174             rinv00           = gmx_invsqrt(rsq00);
 175             rinv10           = gmx_invsqrt(rsq10);
 176             rinv20           = gmx_invsqrt(rsq20);
 177
 178             rinvsq00         = rinv00*rinv00;
 179             rinvsq10         = rinv10*rinv10;
 180             rinvsq20         = rinv20*rinv20;
 181
 182             /* Load parameters for j particles */
 183             jq0              = charge[jnr+0];
 184             vdwjidx0         = 3*vdwtype[jnr+0];
 185
 186             /**************************
 187              * CALCULATE INTERACTIONS *
 188              **************************/
 189
 190             r00              = rsq00*rinv00;
 191
 192             qq00             = iq0*jq0;
 193             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 194             cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 195             cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 196
 197             /* REACTION-FIELD ELECTROSTATICS */
 198             velec            = qq00*(rinv00+krf*rsq00-crf);
 199             felec            = qq00*(rinv00*rinvsq00-krf2);
 200
 201             /* BUCKINGHAM DISPERSION/REPULSION */
 202             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 203             vvdw6            = c6_00*rinvsix;
 204             br               = cexp2_00*r00;
 205             vvdwexp          = cexp1_00*exp(-br);
 206             vvdw             = vvdwexp - vvdw6*(1.0/6.0);
 207             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 208
 209             /* Update potential sums from outer loop */
 210             velecsum        += velec;
 211             vvdwsum         += vvdw;
 212
 213             fscal            = felec+fvdw;
 214
 215             /* Calculate temporary vectorial force */
 216             tx               = fscal*dx00;
 217             ty               = fscal*dy00;
 218             tz               = fscal*dz00;
 219
 220             /* Update vectorial force */
 221             fix0            += tx;
 222             fiy0            += ty;
 223             fiz0            += tz;
 224             f[j_coord_offset+DIM*0+XX] -= tx;
 225             f[j_coord_offset+DIM*0+YY] -= ty;
 226             f[j_coord_offset+DIM*0+ZZ] -= tz;
 227
 228             /**************************
 229              * CALCULATE INTERACTIONS *
 230              **************************/
 231
 232             qq10             = iq1*jq0;
 233
 234             /* REACTION-FIELD ELECTROSTATICS */
 235             velec            = qq10*(rinv10+krf*rsq10-crf);
 236             felec            = qq10*(rinv10*rinvsq10-krf2);
 237
 238             /* Update potential sums from outer loop */
 239             velecsum        += velec;
 240
 241             fscal            = felec;
 242
 243             /* Calculate temporary vectorial force */
 244             tx               = fscal*dx10;
 245             ty               = fscal*dy10;
 246             tz               = fscal*dz10;
 247
 248             /* Update vectorial force */
 249             fix1            += tx;
 250             fiy1            += ty;
 251             fiz1            += tz;
 252             f[j_coord_offset+DIM*0+XX] -= tx;
 253             f[j_coord_offset+DIM*0+YY] -= ty;
 254             f[j_coord_offset+DIM*0+ZZ] -= tz;
 255
 256             /**************************
 257              * CALCULATE INTERACTIONS *
 258              **************************/
 259
 260             qq20             = iq2*jq0;
 261
 262             /* REACTION-FIELD ELECTROSTATICS */
 263             velec            = qq20*(rinv20+krf*rsq20-crf);
 264             felec            = qq20*(rinv20*rinvsq20-krf2);
 265
 266             /* Update potential sums from outer loop */
 267             velecsum        += velec;
 268
 269             fscal            = felec;
 270
 271             /* Calculate temporary vectorial force */
 272             tx               = fscal*dx20;
 273             ty               = fscal*dy20;
 274             tz               = fscal*dz20;
 275
 276             /* Update vectorial force */
 277             fix2            += tx;
 278             fiy2            += ty;
 279             fiz2            += tz;
 280             f[j_coord_offset+DIM*0+XX] -= tx;
 281             f[j_coord_offset+DIM*0+YY] -= ty;
 282             f[j_coord_offset+DIM*0+ZZ] -= tz;
 283
 284             /* Inner loop uses 135 flops */
 285         }
 286         /* End of innermost loop */
 287
 288         tx = ty = tz = 0;
 289         f[i_coord_offset+DIM*0+XX] += fix0;
 290         f[i_coord_offset+DIM*0+YY] += fiy0;
 291         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 292         tx                         += fix0;
 293         ty                         += fiy0;
 294         tz                         += fiz0;
 295         f[i_coord_offset+DIM*1+XX] += fix1;
 296         f[i_coord_offset+DIM*1+YY] += fiy1;
 297         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 298         tx                         += fix1;
 299         ty                         += fiy1;
 300         tz                         += fiz1;
 301         f[i_coord_offset+DIM*2+XX] += fix2;
 302         f[i_coord_offset+DIM*2+YY] += fiy2;
 303         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 304         tx                         += fix2;
 305         ty                         += fiy2;
 306         tz                         += fiz2;
 307         fshift[i_shift_offset+XX]  += tx;
 308         fshift[i_shift_offset+YY]  += ty;
 309         fshift[i_shift_offset+ZZ]  += tz;
 310
 311         ggid                        = gid[iidx];
 312         /* Update potential energies */
 313         kernel_data->energygrp_elec[ggid] += velecsum;
 314         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 315
 316         /* Increment number of inner iterations */
 317         inneriter                  += j_index_end - j_index_start;
 318
 319         /* Outer loop uses 32 flops */
 320     }
 321
 322     /* Increment number of outer iterations */
 323     outeriter        += nri;
 324
 325     /* Update outer/inner flops */
 326
 327     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*32 + inneriter*135);
 328 }
 329 /*
 330  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwBham_GeomW3P1_F_c
 331  * Electrostatics interaction: ReactionField
 332  * VdW interaction:            Buckingham
 333  * Geometry:                   Water3-Particle
 334  * Calculate force/pot:        Force
 335  */
 336 void
 337 nb_kernel_ElecRF_VdwBham_GeomW3P1_F_c
 338                     (t_nblist * gmx_restrict                nlist,
 339                      rvec * gmx_restrict                    xx,
 340                      rvec * gmx_restrict                    ff,
 341                      t_forcerec * gmx_restrict              fr,
 342                      t_mdatoms * gmx_restrict               mdatoms,
 343                      nb_kernel_data_t * gmx_restrict        kernel_data,
 344                      t_nrnb * gmx_restrict                  nrnb)
 345 {
 346     int              i_shift_offset,i_coord_offset,j_coord_offset;
 347     int              j_index_start,j_index_end;
 348     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 349     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 350     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 351     real             *shiftvec,*fshift,*x,*f;
 352     int              vdwioffset0;
 353     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 354     int              vdwioffset1;
 355     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 356     int              vdwioffset2;
 357     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 358     int              vdwjidx0;
 359     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 360     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 361     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
 362     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
 363     real             velec,felec,velecsum,facel,crf,krf,krf2;
 364     real             *charge;
 365     int              nvdwtype;
 366     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 367     int              *vdwtype;
 368     real             *vdwparam;
 369
 370     x                = xx[0];
 371     f                = ff[0];
 372
 373     nri              = nlist->nri;
 374     iinr             = nlist->iinr;
 375     jindex           = nlist->jindex;
 376     jjnr             = nlist->jjnr;
 377     shiftidx         = nlist->shift;
 378     gid              = nlist->gid;
 379     shiftvec         = fr->shift_vec[0];
 380     fshift           = fr->fshift[0];
 381     facel            = fr->epsfac;
 382     charge           = mdatoms->chargeA;
 383     krf              = fr->ic->k_rf;
 384     krf2             = krf*2.0;
 385     crf              = fr->ic->c_rf;
 386     nvdwtype         = fr->ntype;
 387     vdwparam         = fr->nbfp;
 388     vdwtype          = mdatoms->typeA;
 389
 390     /* Setup water-specific parameters */
 391     inr              = nlist->iinr[0];
 392     iq0              = facel*charge[inr+0];
 393     iq1              = facel*charge[inr+1];
 394     iq2              = facel*charge[inr+2];
 395     vdwioffset0      = 3*nvdwtype*vdwtype[inr+0];
 396
 397     outeriter        = 0;
 398     inneriter        = 0;
 399
 400     /* Start outer loop over neighborlists */
 401     for(iidx=0; iidx<nri; iidx++)
 402     {
 403         /* Load shift vector for this list */
 404         i_shift_offset   = DIM*shiftidx[iidx];
 405         shX              = shiftvec[i_shift_offset+XX];
 406         shY              = shiftvec[i_shift_offset+YY];
 407         shZ              = shiftvec[i_shift_offset+ZZ];
 408
 409         /* Load limits for loop over neighbors */
 410         j_index_start    = jindex[iidx];
 411         j_index_end      = jindex[iidx+1];
 412
 413         /* Get outer coordinate index */
 414         inr              = iinr[iidx];
 415         i_coord_offset   = DIM*inr;
 416
 417         /* Load i particle coords and add shift vector */
 418         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 419         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 420         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 421         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 422         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 423         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 424         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 425         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 426         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 427
 428         fix0             = 0.0;
 429         fiy0             = 0.0;
 430         fiz0             = 0.0;
 431         fix1             = 0.0;
 432         fiy1             = 0.0;
 433         fiz1             = 0.0;
 434         fix2             = 0.0;
 435         fiy2             = 0.0;
 436         fiz2             = 0.0;
 437
 438         /* Start inner kernel loop */
 439         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 440         {
 441             /* Get j neighbor index, and coordinate index */
 442             jnr              = jjnr[jidx];
 443             j_coord_offset   = DIM*jnr;
 444
 445             /* load j atom coordinates */
 446             jx0              = x[j_coord_offset+DIM*0+XX];
 447             jy0              = x[j_coord_offset+DIM*0+YY];
 448             jz0              = x[j_coord_offset+DIM*0+ZZ];
 449
 450             /* Calculate displacement vector */
 451             dx00             = ix0 - jx0;
 452             dy00             = iy0 - jy0;
 453             dz00             = iz0 - jz0;
 454             dx10             = ix1 - jx0;
 455             dy10             = iy1 - jy0;
 456             dz10             = iz1 - jz0;
 457             dx20             = ix2 - jx0;
 458             dy20             = iy2 - jy0;
 459             dz20             = iz2 - jz0;
 460
 461             /* Calculate squared distance and things based on it */
 462             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 463             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 464             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 465
 466             rinv00           = gmx_invsqrt(rsq00);
 467             rinv10           = gmx_invsqrt(rsq10);
 468             rinv20           = gmx_invsqrt(rsq20);
 469
 470             rinvsq00         = rinv00*rinv00;
 471             rinvsq10         = rinv10*rinv10;
 472             rinvsq20         = rinv20*rinv20;
 473
 474             /* Load parameters for j particles */
 475             jq0              = charge[jnr+0];
 476             vdwjidx0         = 3*vdwtype[jnr+0];
 477
 478             /**************************
 479              * CALCULATE INTERACTIONS *
 480              **************************/
 481
 482             r00              = rsq00*rinv00;
 483
 484             qq00             = iq0*jq0;
 485             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 486             cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 487             cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 488
 489             /* REACTION-FIELD ELECTROSTATICS */
 490             felec            = qq00*(rinv00*rinvsq00-krf2);
 491
 492             /* BUCKINGHAM DISPERSION/REPULSION */
 493             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 494             vvdw6            = c6_00*rinvsix;
 495             br               = cexp2_00*r00;
 496             vvdwexp          = cexp1_00*exp(-br);
 497             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 498
 499             fscal            = felec+fvdw;
 500
 501             /* Calculate temporary vectorial force */
 502             tx               = fscal*dx00;
 503             ty               = fscal*dy00;
 504             tz               = fscal*dz00;
 505
 506             /* Update vectorial force */
 507             fix0            += tx;
 508             fiy0            += ty;
 509             fiz0            += tz;
 510             f[j_coord_offset+DIM*0+XX] -= tx;
 511             f[j_coord_offset+DIM*0+YY] -= ty;
 512             f[j_coord_offset+DIM*0+ZZ] -= tz;
 513
 514             /**************************
 515              * CALCULATE INTERACTIONS *
 516              **************************/
 517
 518             qq10             = iq1*jq0;
 519
 520             /* REACTION-FIELD ELECTROSTATICS */
 521             felec            = qq10*(rinv10*rinvsq10-krf2);
 522
 523             fscal            = felec;
 524
 525             /* Calculate temporary vectorial force */
 526             tx               = fscal*dx10;
 527             ty               = fscal*dy10;
 528             tz               = fscal*dz10;
 529
 530             /* Update vectorial force */
 531             fix1            += tx;
 532             fiy1            += ty;
 533             fiz1            += tz;
 534             f[j_coord_offset+DIM*0+XX] -= tx;
 535             f[j_coord_offset+DIM*0+YY] -= ty;
 536             f[j_coord_offset+DIM*0+ZZ] -= tz;
 537
 538             /**************************
 539              * CALCULATE INTERACTIONS *
 540              **************************/
 541
 542             qq20             = iq2*jq0;
 543
 544             /* REACTION-FIELD ELECTROSTATICS */
 545             felec            = qq20*(rinv20*rinvsq20-krf2);
 546
 547             fscal            = felec;
 548
 549             /* Calculate temporary vectorial force */
 550             tx               = fscal*dx20;
 551             ty               = fscal*dy20;
 552             tz               = fscal*dz20;
 553
 554             /* Update vectorial force */
 555             fix2            += tx;
 556             fiy2            += ty;
 557             fiz2            += tz;
 558             f[j_coord_offset+DIM*0+XX] -= tx;
 559             f[j_coord_offset+DIM*0+YY] -= ty;
 560             f[j_coord_offset+DIM*0+ZZ] -= tz;
 561
 562             /* Inner loop uses 117 flops */
 563         }
 564         /* End of innermost loop */
 565
 566         tx = ty = tz = 0;
 567         f[i_coord_offset+DIM*0+XX] += fix0;
 568         f[i_coord_offset+DIM*0+YY] += fiy0;
 569         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 570         tx                         += fix0;
 571         ty                         += fiy0;
 572         tz                         += fiz0;
 573         f[i_coord_offset+DIM*1+XX] += fix1;
 574         f[i_coord_offset+DIM*1+YY] += fiy1;
 575         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 576         tx                         += fix1;
 577         ty                         += fiy1;
 578         tz                         += fiz1;
 579         f[i_coord_offset+DIM*2+XX] += fix2;
 580         f[i_coord_offset+DIM*2+YY] += fiy2;
 581         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 582         tx                         += fix2;
 583         ty                         += fiy2;
 584         tz                         += fiz2;
 585         fshift[i_shift_offset+XX]  += tx;
 586         fshift[i_shift_offset+YY]  += ty;
 587         fshift[i_shift_offset+ZZ]  += tz;
 588
 589         /* Increment number of inner iterations */
 590         inneriter                  += j_index_end - j_index_start;
 591
 592         /* Outer loop uses 30 flops */
 593     }
 594
 595     /* Increment number of outer iterations */
 596     outeriter        += nri;
 597
 598     /* Update outer/inner flops */
 599
 600     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*30 + inneriter*117);
 601 }