src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecRF_VdwCSTab_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_VdwCSTab_GeomW3P1_VF_c
  35  * Electrostatics interaction: ReactionField
  36  * VdW interaction:            CubicSplineTable
  37  * Geometry:                   Water3-Particle
  38  * Calculate force/pot:        PotentialAndForce
  39  */
  40 void
  41 nb_kernel_ElecRF_VdwCSTab_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     int              vfitab;
  74     real             rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF;
  75     real             *vftab;
  76
  77     x                = xx[0];
  78     f                = ff[0];
  79
  80     nri              = nlist->nri;
  81     iinr             = nlist->iinr;
  82     jindex           = nlist->jindex;
  83     jjnr             = nlist->jjnr;
  84     shiftidx         = nlist->shift;
  85     gid              = nlist->gid;
  86     shiftvec         = fr->shift_vec[0];
  87     fshift           = fr->fshift[0];
  88     facel            = fr->epsfac;
  89     charge           = mdatoms->chargeA;
  90     krf              = fr->ic->k_rf;
  91     krf2             = krf*2.0;
  92     crf              = fr->ic->c_rf;
  93     nvdwtype         = fr->ntype;
  94     vdwparam         = fr->nbfp;
  95     vdwtype          = mdatoms->typeA;
  96
  97     vftab            = kernel_data->table_vdw->data;
  98     vftabscale       = kernel_data->table_vdw->scale;
  99
 100     /* Setup water-specific parameters */
 101     inr              = nlist->iinr[0];
 102     iq0              = facel*charge[inr+0];
 103     iq1              = facel*charge[inr+1];
 104     iq2              = facel*charge[inr+2];
 105     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 106
 107     outeriter        = 0;
 108     inneriter        = 0;
 109
 110     /* Start outer loop over neighborlists */
 111     for(iidx=0; iidx<nri; iidx++)
 112     {
 113         /* Load shift vector for this list */
 114         i_shift_offset   = DIM*shiftidx[iidx];
 115         shX              = shiftvec[i_shift_offset+XX];
 116         shY              = shiftvec[i_shift_offset+YY];
 117         shZ              = shiftvec[i_shift_offset+ZZ];
 118
 119         /* Load limits for loop over neighbors */
 120         j_index_start    = jindex[iidx];
 121         j_index_end      = jindex[iidx+1];
 122
 123         /* Get outer coordinate index */
 124         inr              = iinr[iidx];
 125         i_coord_offset   = DIM*inr;
 126
 127         /* Load i particle coords and add shift vector */
 128         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 129         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 130         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 131         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 132         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 133         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 134         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 135         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 136         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 137
 138         fix0             = 0.0;
 139         fiy0             = 0.0;
 140         fiz0             = 0.0;
 141         fix1             = 0.0;
 142         fiy1             = 0.0;
 143         fiz1             = 0.0;
 144         fix2             = 0.0;
 145         fiy2             = 0.0;
 146         fiz2             = 0.0;
 147
 148         /* Reset potential sums */
 149         velecsum         = 0.0;
 150         vvdwsum          = 0.0;
 151
 152         /* Start inner kernel loop */
 153         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 154         {
 155             /* Get j neighbor index, and coordinate index */
 156             jnr              = jjnr[jidx];
 157             j_coord_offset   = DIM*jnr;
 158
 159             /* load j atom coordinates */
 160             jx0              = x[j_coord_offset+DIM*0+XX];
 161             jy0              = x[j_coord_offset+DIM*0+YY];
 162             jz0              = x[j_coord_offset+DIM*0+ZZ];
 163
 164             /* Calculate displacement vector */
 165             dx00             = ix0 - jx0;
 166             dy00             = iy0 - jy0;
 167             dz00             = iz0 - jz0;
 168             dx10             = ix1 - jx0;
 169             dy10             = iy1 - jy0;
 170             dz10             = iz1 - jz0;
 171             dx20             = ix2 - jx0;
 172             dy20             = iy2 - jy0;
 173             dz20             = iz2 - jz0;
 174
 175             /* Calculate squared distance and things based on it */
 176             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 177             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 178             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 179
 180             rinv00           = gmx_invsqrt(rsq00);
 181             rinv10           = gmx_invsqrt(rsq10);
 182             rinv20           = gmx_invsqrt(rsq20);
 183
 184             rinvsq00         = rinv00*rinv00;
 185             rinvsq10         = rinv10*rinv10;
 186             rinvsq20         = rinv20*rinv20;
 187
 188             /* Load parameters for j particles */
 189             jq0              = charge[jnr+0];
 190             vdwjidx0         = 2*vdwtype[jnr+0];
 191
 192             /**************************
 193              * CALCULATE INTERACTIONS *
 194              **************************/
 195
 196             r00              = rsq00*rinv00;
 197
 198             qq00             = iq0*jq0;
 199             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 200             c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 201
 202             /* Calculate table index by multiplying r with table scale and truncate to integer */
 203             rt               = r00*vftabscale;
 204             vfitab           = rt;
 205             vfeps            = rt-vfitab;
 206             vfitab           = 2*4*vfitab;
 207
 208             /* REACTION-FIELD ELECTROSTATICS */
 209             velec            = qq00*(rinv00+krf*rsq00-crf);
 210             felec            = qq00*(rinv00*rinvsq00-krf2);
 211
 212             /* CUBIC SPLINE TABLE DISPERSION */
 213             vfitab          += 0;
 214             Y                = vftab[vfitab];
 215             F                = vftab[vfitab+1];
 216             Geps             = vfeps*vftab[vfitab+2];
 217             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 218             Fp               = F+Geps+Heps2;
 219             VV               = Y+vfeps*Fp;
 220             vvdw6            = c6_00*VV;
 221             FF               = Fp+Geps+2.0*Heps2;
 222             fvdw6            = c6_00*FF;
 223
 224             /* CUBIC SPLINE TABLE REPULSION */
 225             Y                = vftab[vfitab+4];
 226             F                = vftab[vfitab+5];
 227             Geps             = vfeps*vftab[vfitab+6];
 228             Heps2            = vfeps*vfeps*vftab[vfitab+7];
 229             Fp               = F+Geps+Heps2;
 230             VV               = Y+vfeps*Fp;
 231             vvdw12           = c12_00*VV;
 232             FF               = Fp+Geps+2.0*Heps2;
 233             fvdw12           = c12_00*FF;
 234             vvdw             = vvdw12+vvdw6;
 235             fvdw             = -(fvdw6+fvdw12)*vftabscale*rinv00;
 236
 237             /* Update potential sums from outer loop */
 238             velecsum        += velec;
 239             vvdwsum         += vvdw;
 240
 241             fscal            = felec+fvdw;
 242
 243             /* Calculate temporary vectorial force */
 244             tx               = fscal*dx00;
 245             ty               = fscal*dy00;
 246             tz               = fscal*dz00;
 247
 248             /* Update vectorial force */
 249             fix0            += tx;
 250             fiy0            += ty;
 251             fiz0            += 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             qq10             = iq1*jq0;
 261
 262             /* REACTION-FIELD ELECTROSTATICS */
 263             velec            = qq10*(rinv10+krf*rsq10-crf);
 264             felec            = qq10*(rinv10*rinvsq10-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*dx10;
 273             ty               = fscal*dy10;
 274             tz               = fscal*dz10;
 275
 276             /* Update vectorial force */
 277             fix1            += tx;
 278             fiy1            += ty;
 279             fiz1            += 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             /**************************
 285              * CALCULATE INTERACTIONS *
 286              **************************/
 287
 288             qq20             = iq2*jq0;
 289
 290             /* REACTION-FIELD ELECTROSTATICS */
 291             velec            = qq20*(rinv20+krf*rsq20-crf);
 292             felec            = qq20*(rinv20*rinvsq20-krf2);
 293
 294             /* Update potential sums from outer loop */
 295             velecsum        += velec;
 296
 297             fscal            = felec;
 298
 299             /* Calculate temporary vectorial force */
 300             tx               = fscal*dx20;
 301             ty               = fscal*dy20;
 302             tz               = fscal*dz20;
 303
 304             /* Update vectorial force */
 305             fix2            += tx;
 306             fiy2            += ty;
 307             fiz2            += tz;
 308             f[j_coord_offset+DIM*0+XX] -= tx;
 309             f[j_coord_offset+DIM*0+YY] -= ty;
 310             f[j_coord_offset+DIM*0+ZZ] -= tz;
 311
 312             /* Inner loop uses 130 flops */
 313         }
 314         /* End of innermost loop */
 315
 316         tx = ty = tz = 0;
 317         f[i_coord_offset+DIM*0+XX] += fix0;
 318         f[i_coord_offset+DIM*0+YY] += fiy0;
 319         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 320         tx                         += fix0;
 321         ty                         += fiy0;
 322         tz                         += fiz0;
 323         f[i_coord_offset+DIM*1+XX] += fix1;
 324         f[i_coord_offset+DIM*1+YY] += fiy1;
 325         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 326         tx                         += fix1;
 327         ty                         += fiy1;
 328         tz                         += fiz1;
 329         f[i_coord_offset+DIM*2+XX] += fix2;
 330         f[i_coord_offset+DIM*2+YY] += fiy2;
 331         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 332         tx                         += fix2;
 333         ty                         += fiy2;
 334         tz                         += fiz2;
 335         fshift[i_shift_offset+XX]  += tx;
 336         fshift[i_shift_offset+YY]  += ty;
 337         fshift[i_shift_offset+ZZ]  += tz;
 338
 339         ggid                        = gid[iidx];
 340         /* Update potential energies */
 341         kernel_data->energygrp_elec[ggid] += velecsum;
 342         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 343
 344         /* Increment number of inner iterations */
 345         inneriter                  += j_index_end - j_index_start;
 346
 347         /* Outer loop uses 32 flops */
 348     }
 349
 350     /* Increment number of outer iterations */
 351     outeriter        += nri;
 352
 353     /* Update outer/inner flops */
 354
 355     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*32 + inneriter*130);
 356 }
 357 /*
 358  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwCSTab_GeomW3P1_F_c
 359  * Electrostatics interaction: ReactionField
 360  * VdW interaction:            CubicSplineTable
 361  * Geometry:                   Water3-Particle
 362  * Calculate force/pot:        Force
 363  */
 364 void
 365 nb_kernel_ElecRF_VdwCSTab_GeomW3P1_F_c
 366                     (t_nblist * gmx_restrict                nlist,
 367                      rvec * gmx_restrict                    xx,
 368                      rvec * gmx_restrict                    ff,
 369                      t_forcerec * gmx_restrict              fr,
 370                      t_mdatoms * gmx_restrict               mdatoms,
 371                      nb_kernel_data_t * gmx_restrict        kernel_data,
 372                      t_nrnb * gmx_restrict                  nrnb)
 373 {
 374     int              i_shift_offset,i_coord_offset,j_coord_offset;
 375     int              j_index_start,j_index_end;
 376     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 377     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 378     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 379     real             *shiftvec,*fshift,*x,*f;
 380     int              vdwioffset0;
 381     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 382     int              vdwioffset1;
 383     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 384     int              vdwioffset2;
 385     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 386     int              vdwjidx0;
 387     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 388     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 389     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
 390     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
 391     real             velec,felec,velecsum,facel,crf,krf,krf2;
 392     real             *charge;
 393     int              nvdwtype;
 394     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 395     int              *vdwtype;
 396     real             *vdwparam;
 397     int              vfitab;
 398     real             rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF;
 399     real             *vftab;
 400
 401     x                = xx[0];
 402     f                = ff[0];
 403
 404     nri              = nlist->nri;
 405     iinr             = nlist->iinr;
 406     jindex           = nlist->jindex;
 407     jjnr             = nlist->jjnr;
 408     shiftidx         = nlist->shift;
 409     gid              = nlist->gid;
 410     shiftvec         = fr->shift_vec[0];
 411     fshift           = fr->fshift[0];
 412     facel            = fr->epsfac;
 413     charge           = mdatoms->chargeA;
 414     krf              = fr->ic->k_rf;
 415     krf2             = krf*2.0;
 416     crf              = fr->ic->c_rf;
 417     nvdwtype         = fr->ntype;
 418     vdwparam         = fr->nbfp;
 419     vdwtype          = mdatoms->typeA;
 420
 421     vftab            = kernel_data->table_vdw->data;
 422     vftabscale       = kernel_data->table_vdw->scale;
 423
 424     /* Setup water-specific parameters */
 425     inr              = nlist->iinr[0];
 426     iq0              = facel*charge[inr+0];
 427     iq1              = facel*charge[inr+1];
 428     iq2              = facel*charge[inr+2];
 429     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 430
 431     outeriter        = 0;
 432     inneriter        = 0;
 433
 434     /* Start outer loop over neighborlists */
 435     for(iidx=0; iidx<nri; iidx++)
 436     {
 437         /* Load shift vector for this list */
 438         i_shift_offset   = DIM*shiftidx[iidx];
 439         shX              = shiftvec[i_shift_offset+XX];
 440         shY              = shiftvec[i_shift_offset+YY];
 441         shZ              = shiftvec[i_shift_offset+ZZ];
 442
 443         /* Load limits for loop over neighbors */
 444         j_index_start    = jindex[iidx];
 445         j_index_end      = jindex[iidx+1];
 446
 447         /* Get outer coordinate index */
 448         inr              = iinr[iidx];
 449         i_coord_offset   = DIM*inr;
 450
 451         /* Load i particle coords and add shift vector */
 452         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 453         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 454         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 455         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 456         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 457         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 458         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 459         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 460         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 461
 462         fix0             = 0.0;
 463         fiy0             = 0.0;
 464         fiz0             = 0.0;
 465         fix1             = 0.0;
 466         fiy1             = 0.0;
 467         fiz1             = 0.0;
 468         fix2             = 0.0;
 469         fiy2             = 0.0;
 470         fiz2             = 0.0;
 471
 472         /* Start inner kernel loop */
 473         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 474         {
 475             /* Get j neighbor index, and coordinate index */
 476             jnr              = jjnr[jidx];
 477             j_coord_offset   = DIM*jnr;
 478
 479             /* load j atom coordinates */
 480             jx0              = x[j_coord_offset+DIM*0+XX];
 481             jy0              = x[j_coord_offset+DIM*0+YY];
 482             jz0              = x[j_coord_offset+DIM*0+ZZ];
 483
 484             /* Calculate displacement vector */
 485             dx00             = ix0 - jx0;
 486             dy00             = iy0 - jy0;
 487             dz00             = iz0 - jz0;
 488             dx10             = ix1 - jx0;
 489             dy10             = iy1 - jy0;
 490             dz10             = iz1 - jz0;
 491             dx20             = ix2 - jx0;
 492             dy20             = iy2 - jy0;
 493             dz20             = iz2 - jz0;
 494
 495             /* Calculate squared distance and things based on it */
 496             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 497             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 498             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 499
 500             rinv00           = gmx_invsqrt(rsq00);
 501             rinv10           = gmx_invsqrt(rsq10);
 502             rinv20           = gmx_invsqrt(rsq20);
 503
 504             rinvsq00         = rinv00*rinv00;
 505             rinvsq10         = rinv10*rinv10;
 506             rinvsq20         = rinv20*rinv20;
 507
 508             /* Load parameters for j particles */
 509             jq0              = charge[jnr+0];
 510             vdwjidx0         = 2*vdwtype[jnr+0];
 511
 512             /**************************
 513              * CALCULATE INTERACTIONS *
 514              **************************/
 515
 516             r00              = rsq00*rinv00;
 517
 518             qq00             = iq0*jq0;
 519             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 520             c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 521
 522             /* Calculate table index by multiplying r with table scale and truncate to integer */
 523             rt               = r00*vftabscale;
 524             vfitab           = rt;
 525             vfeps            = rt-vfitab;
 526             vfitab           = 2*4*vfitab;
 527
 528             /* REACTION-FIELD ELECTROSTATICS */
 529             felec            = qq00*(rinv00*rinvsq00-krf2);
 530
 531             /* CUBIC SPLINE TABLE DISPERSION */
 532             vfitab          += 0;
 533             F                = vftab[vfitab+1];
 534             Geps             = vfeps*vftab[vfitab+2];
 535             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 536             Fp               = F+Geps+Heps2;
 537             FF               = Fp+Geps+2.0*Heps2;
 538             fvdw6            = c6_00*FF;
 539
 540             /* CUBIC SPLINE TABLE REPULSION */
 541             F                = vftab[vfitab+5];
 542             Geps             = vfeps*vftab[vfitab+6];
 543             Heps2            = vfeps*vfeps*vftab[vfitab+7];
 544             Fp               = F+Geps+Heps2;
 545             FF               = Fp+Geps+2.0*Heps2;
 546             fvdw12           = c12_00*FF;
 547             fvdw             = -(fvdw6+fvdw12)*vftabscale*rinv00;
 548
 549             fscal            = felec+fvdw;
 550
 551             /* Calculate temporary vectorial force */
 552             tx               = fscal*dx00;
 553             ty               = fscal*dy00;
 554             tz               = fscal*dz00;
 555
 556             /* Update vectorial force */
 557             fix0            += tx;
 558             fiy0            += ty;
 559             fiz0            += tz;
 560             f[j_coord_offset+DIM*0+XX] -= tx;
 561             f[j_coord_offset+DIM*0+YY] -= ty;
 562             f[j_coord_offset+DIM*0+ZZ] -= tz;
 563
 564             /**************************
 565              * CALCULATE INTERACTIONS *
 566              **************************/
 567
 568             qq10             = iq1*jq0;
 569
 570             /* REACTION-FIELD ELECTROSTATICS */
 571             felec            = qq10*(rinv10*rinvsq10-krf2);
 572
 573             fscal            = felec;
 574
 575             /* Calculate temporary vectorial force */
 576             tx               = fscal*dx10;
 577             ty               = fscal*dy10;
 578             tz               = fscal*dz10;
 579
 580             /* Update vectorial force */
 581             fix1            += tx;
 582             fiy1            += ty;
 583             fiz1            += tz;
 584             f[j_coord_offset+DIM*0+XX] -= tx;
 585             f[j_coord_offset+DIM*0+YY] -= ty;
 586             f[j_coord_offset+DIM*0+ZZ] -= tz;
 587
 588             /**************************
 589              * CALCULATE INTERACTIONS *
 590              **************************/
 591
 592             qq20             = iq2*jq0;
 593
 594             /* REACTION-FIELD ELECTROSTATICS */
 595             felec            = qq20*(rinv20*rinvsq20-krf2);
 596
 597             fscal            = felec;
 598
 599             /* Calculate temporary vectorial force */
 600             tx               = fscal*dx20;
 601             ty               = fscal*dy20;
 602             tz               = fscal*dz20;
 603
 604             /* Update vectorial force */
 605             fix2            += tx;
 606             fiy2            += ty;
 607             fiz2            += tz;
 608             f[j_coord_offset+DIM*0+XX] -= tx;
 609             f[j_coord_offset+DIM*0+YY] -= ty;
 610             f[j_coord_offset+DIM*0+ZZ] -= tz;
 611
 612             /* Inner loop uses 107 flops */
 613         }
 614         /* End of innermost loop */
 615
 616         tx = ty = tz = 0;
 617         f[i_coord_offset+DIM*0+XX] += fix0;
 618         f[i_coord_offset+DIM*0+YY] += fiy0;
 619         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 620         tx                         += fix0;
 621         ty                         += fiy0;
 622         tz                         += fiz0;
 623         f[i_coord_offset+DIM*1+XX] += fix1;
 624         f[i_coord_offset+DIM*1+YY] += fiy1;
 625         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 626         tx                         += fix1;
 627         ty                         += fiy1;
 628         tz                         += fiz1;
 629         f[i_coord_offset+DIM*2+XX] += fix2;
 630         f[i_coord_offset+DIM*2+YY] += fiy2;
 631         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 632         tx                         += fix2;
 633         ty                         += fiy2;
 634         tz                         += fiz2;
 635         fshift[i_shift_offset+XX]  += tx;
 636         fshift[i_shift_offset+YY]  += ty;
 637         fshift[i_shift_offset+ZZ]  += tz;
 638
 639         /* Increment number of inner iterations */
 640         inneriter                  += j_index_end - j_index_start;
 641
 642         /* Outer loop uses 30 flops */
 643     }
 644
 645     /* Increment number of outer iterations */
 646     outeriter        += nri;
 647
 648     /* Update outer/inner flops */
 649
 650     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*30 + inneriter*107);
 651 }