src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecRF_VdwCSTab_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  *
  14  * GROMACS is distributed in the hope that it will be useful,
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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_VdwCSTab_GeomW3P1_VF_c
  49  * Electrostatics interaction: ReactionField
  50  * VdW interaction:            CubicSplineTable
  51  * Geometry:                   Water3-Particle
  52  * Calculate force/pot:        PotentialAndForce
  53  */
  54 void
  55 nb_kernel_ElecRF_VdwCSTab_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     int              vfitab;
  88     real             rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF;
  89     real             *vftab;
  90
  91     x                = xx[0];
  92     f                = ff[0];
  93
  94     nri              = nlist->nri;
  95     iinr             = nlist->iinr;
  96     jindex           = nlist->jindex;
  97     jjnr             = nlist->jjnr;
  98     shiftidx         = nlist->shift;
  99     gid              = nlist->gid;
 100     shiftvec         = fr->shift_vec[0];
 101     fshift           = fr->fshift[0];
 102     facel            = fr->epsfac;
 103     charge           = mdatoms->chargeA;
 104     krf              = fr->ic->k_rf;
 105     krf2             = krf*2.0;
 106     crf              = fr->ic->c_rf;
 107     nvdwtype         = fr->ntype;
 108     vdwparam         = fr->nbfp;
 109     vdwtype          = mdatoms->typeA;
 110
 111     vftab            = kernel_data->table_vdw->data;
 112     vftabscale       = kernel_data->table_vdw->scale;
 113
 114     /* Setup water-specific parameters */
 115     inr              = nlist->iinr[0];
 116     iq0              = facel*charge[inr+0];
 117     iq1              = facel*charge[inr+1];
 118     iq2              = facel*charge[inr+2];
 119     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 120
 121     outeriter        = 0;
 122     inneriter        = 0;
 123
 124     /* Start outer loop over neighborlists */
 125     for(iidx=0; iidx<nri; iidx++)
 126     {
 127         /* Load shift vector for this list */
 128         i_shift_offset   = DIM*shiftidx[iidx];
 129         shX              = shiftvec[i_shift_offset+XX];
 130         shY              = shiftvec[i_shift_offset+YY];
 131         shZ              = shiftvec[i_shift_offset+ZZ];
 132
 133         /* Load limits for loop over neighbors */
 134         j_index_start    = jindex[iidx];
 135         j_index_end      = jindex[iidx+1];
 136
 137         /* Get outer coordinate index */
 138         inr              = iinr[iidx];
 139         i_coord_offset   = DIM*inr;
 140
 141         /* Load i particle coords and add shift vector */
 142         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 143         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 144         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 145         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 146         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 147         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 148         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 149         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 150         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 151
 152         fix0             = 0.0;
 153         fiy0             = 0.0;
 154         fiz0             = 0.0;
 155         fix1             = 0.0;
 156         fiy1             = 0.0;
 157         fiz1             = 0.0;
 158         fix2             = 0.0;
 159         fiy2             = 0.0;
 160         fiz2             = 0.0;
 161
 162         /* Reset potential sums */
 163         velecsum         = 0.0;
 164         vvdwsum          = 0.0;
 165
 166         /* Start inner kernel loop */
 167         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 168         {
 169             /* Get j neighbor index, and coordinate index */
 170             jnr              = jjnr[jidx];
 171             j_coord_offset   = DIM*jnr;
 172
 173             /* load j atom coordinates */
 174             jx0              = x[j_coord_offset+DIM*0+XX];
 175             jy0              = x[j_coord_offset+DIM*0+YY];
 176             jz0              = x[j_coord_offset+DIM*0+ZZ];
 177
 178             /* Calculate displacement vector */
 179             dx00             = ix0 - jx0;
 180             dy00             = iy0 - jy0;
 181             dz00             = iz0 - jz0;
 182             dx10             = ix1 - jx0;
 183             dy10             = iy1 - jy0;
 184             dz10             = iz1 - jz0;
 185             dx20             = ix2 - jx0;
 186             dy20             = iy2 - jy0;
 187             dz20             = iz2 - jz0;
 188
 189             /* Calculate squared distance and things based on it */
 190             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 191             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 192             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 193
 194             rinv00           = gmx_invsqrt(rsq00);
 195             rinv10           = gmx_invsqrt(rsq10);
 196             rinv20           = gmx_invsqrt(rsq20);
 197
 198             rinvsq00         = rinv00*rinv00;
 199             rinvsq10         = rinv10*rinv10;
 200             rinvsq20         = rinv20*rinv20;
 201
 202             /* Load parameters for j particles */
 203             jq0              = charge[jnr+0];
 204             vdwjidx0         = 2*vdwtype[jnr+0];
 205
 206             /**************************
 207              * CALCULATE INTERACTIONS *
 208              **************************/
 209
 210             r00              = rsq00*rinv00;
 211
 212             qq00             = iq0*jq0;
 213             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 214             c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 215
 216             /* Calculate table index by multiplying r with table scale and truncate to integer */
 217             rt               = r00*vftabscale;
 218             vfitab           = rt;
 219             vfeps            = rt-vfitab;
 220             vfitab           = 2*4*vfitab;
 221
 222             /* REACTION-FIELD ELECTROSTATICS */
 223             velec            = qq00*(rinv00+krf*rsq00-crf);
 224             felec            = qq00*(rinv00*rinvsq00-krf2);
 225
 226             /* CUBIC SPLINE TABLE DISPERSION */
 227             vfitab          += 0;
 228             Y                = vftab[vfitab];
 229             F                = vftab[vfitab+1];
 230             Geps             = vfeps*vftab[vfitab+2];
 231             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 232             Fp               = F+Geps+Heps2;
 233             VV               = Y+vfeps*Fp;
 234             vvdw6            = c6_00*VV;
 235             FF               = Fp+Geps+2.0*Heps2;
 236             fvdw6            = c6_00*FF;
 237
 238             /* CUBIC SPLINE TABLE REPULSION */
 239             Y                = vftab[vfitab+4];
 240             F                = vftab[vfitab+5];
 241             Geps             = vfeps*vftab[vfitab+6];
 242             Heps2            = vfeps*vfeps*vftab[vfitab+7];
 243             Fp               = F+Geps+Heps2;
 244             VV               = Y+vfeps*Fp;
 245             vvdw12           = c12_00*VV;
 246             FF               = Fp+Geps+2.0*Heps2;
 247             fvdw12           = c12_00*FF;
 248             vvdw             = vvdw12+vvdw6;
 249             fvdw             = -(fvdw6+fvdw12)*vftabscale*rinv00;
 250
 251             /* Update potential sums from outer loop */
 252             velecsum        += velec;
 253             vvdwsum         += vvdw;
 254
 255             fscal            = felec+fvdw;
 256
 257             /* Calculate temporary vectorial force */
 258             tx               = fscal*dx00;
 259             ty               = fscal*dy00;
 260             tz               = fscal*dz00;
 261
 262             /* Update vectorial force */
 263             fix0            += tx;
 264             fiy0            += ty;
 265             fiz0            += 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             qq10             = iq1*jq0;
 275
 276             /* REACTION-FIELD ELECTROSTATICS */
 277             velec            = qq10*(rinv10+krf*rsq10-crf);
 278             felec            = qq10*(rinv10*rinvsq10-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*dx10;
 287             ty               = fscal*dy10;
 288             tz               = fscal*dz10;
 289
 290             /* Update vectorial force */
 291             fix1            += tx;
 292             fiy1            += ty;
 293             fiz1            += 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             /**************************
 299              * CALCULATE INTERACTIONS *
 300              **************************/
 301
 302             qq20             = iq2*jq0;
 303
 304             /* REACTION-FIELD ELECTROSTATICS */
 305             velec            = qq20*(rinv20+krf*rsq20-crf);
 306             felec            = qq20*(rinv20*rinvsq20-krf2);
 307
 308             /* Update potential sums from outer loop */
 309             velecsum        += velec;
 310
 311             fscal            = felec;
 312
 313             /* Calculate temporary vectorial force */
 314             tx               = fscal*dx20;
 315             ty               = fscal*dy20;
 316             tz               = fscal*dz20;
 317
 318             /* Update vectorial force */
 319             fix2            += tx;
 320             fiy2            += ty;
 321             fiz2            += tz;
 322             f[j_coord_offset+DIM*0+XX] -= tx;
 323             f[j_coord_offset+DIM*0+YY] -= ty;
 324             f[j_coord_offset+DIM*0+ZZ] -= tz;
 325
 326             /* Inner loop uses 130 flops */
 327         }
 328         /* End of innermost loop */
 329
 330         tx = ty = tz = 0;
 331         f[i_coord_offset+DIM*0+XX] += fix0;
 332         f[i_coord_offset+DIM*0+YY] += fiy0;
 333         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 334         tx                         += fix0;
 335         ty                         += fiy0;
 336         tz                         += fiz0;
 337         f[i_coord_offset+DIM*1+XX] += fix1;
 338         f[i_coord_offset+DIM*1+YY] += fiy1;
 339         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 340         tx                         += fix1;
 341         ty                         += fiy1;
 342         tz                         += fiz1;
 343         f[i_coord_offset+DIM*2+XX] += fix2;
 344         f[i_coord_offset+DIM*2+YY] += fiy2;
 345         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 346         tx                         += fix2;
 347         ty                         += fiy2;
 348         tz                         += fiz2;
 349         fshift[i_shift_offset+XX]  += tx;
 350         fshift[i_shift_offset+YY]  += ty;
 351         fshift[i_shift_offset+ZZ]  += tz;
 352
 353         ggid                        = gid[iidx];
 354         /* Update potential energies */
 355         kernel_data->energygrp_elec[ggid] += velecsum;
 356         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 357
 358         /* Increment number of inner iterations */
 359         inneriter                  += j_index_end - j_index_start;
 360
 361         /* Outer loop uses 32 flops */
 362     }
 363
 364     /* Increment number of outer iterations */
 365     outeriter        += nri;
 366
 367     /* Update outer/inner flops */
 368
 369     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*32 + inneriter*130);
 370 }
 371 /*
 372  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwCSTab_GeomW3P1_F_c
 373  * Electrostatics interaction: ReactionField
 374  * VdW interaction:            CubicSplineTable
 375  * Geometry:                   Water3-Particle
 376  * Calculate force/pot:        Force
 377  */
 378 void
 379 nb_kernel_ElecRF_VdwCSTab_GeomW3P1_F_c
 380                     (t_nblist                    * gmx_restrict       nlist,
 381                      rvec                        * gmx_restrict          xx,
 382                      rvec                        * gmx_restrict          ff,
 383                      t_forcerec                  * gmx_restrict          fr,
 384                      t_mdatoms                   * gmx_restrict     mdatoms,
 385                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 386                      t_nrnb                      * gmx_restrict        nrnb)
 387 {
 388     int              i_shift_offset,i_coord_offset,j_coord_offset;
 389     int              j_index_start,j_index_end;
 390     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 391     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 392     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 393     real             *shiftvec,*fshift,*x,*f;
 394     int              vdwioffset0;
 395     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 396     int              vdwioffset1;
 397     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 398     int              vdwioffset2;
 399     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 400     int              vdwjidx0;
 401     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 402     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 403     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
 404     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
 405     real             velec,felec,velecsum,facel,crf,krf,krf2;
 406     real             *charge;
 407     int              nvdwtype;
 408     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 409     int              *vdwtype;
 410     real             *vdwparam;
 411     int              vfitab;
 412     real             rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF;
 413     real             *vftab;
 414
 415     x                = xx[0];
 416     f                = ff[0];
 417
 418     nri              = nlist->nri;
 419     iinr             = nlist->iinr;
 420     jindex           = nlist->jindex;
 421     jjnr             = nlist->jjnr;
 422     shiftidx         = nlist->shift;
 423     gid              = nlist->gid;
 424     shiftvec         = fr->shift_vec[0];
 425     fshift           = fr->fshift[0];
 426     facel            = fr->epsfac;
 427     charge           = mdatoms->chargeA;
 428     krf              = fr->ic->k_rf;
 429     krf2             = krf*2.0;
 430     crf              = fr->ic->c_rf;
 431     nvdwtype         = fr->ntype;
 432     vdwparam         = fr->nbfp;
 433     vdwtype          = mdatoms->typeA;
 434
 435     vftab            = kernel_data->table_vdw->data;
 436     vftabscale       = kernel_data->table_vdw->scale;
 437
 438     /* Setup water-specific parameters */
 439     inr              = nlist->iinr[0];
 440     iq0              = facel*charge[inr+0];
 441     iq1              = facel*charge[inr+1];
 442     iq2              = facel*charge[inr+2];
 443     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 444
 445     outeriter        = 0;
 446     inneriter        = 0;
 447
 448     /* Start outer loop over neighborlists */
 449     for(iidx=0; iidx<nri; iidx++)
 450     {
 451         /* Load shift vector for this list */
 452         i_shift_offset   = DIM*shiftidx[iidx];
 453         shX              = shiftvec[i_shift_offset+XX];
 454         shY              = shiftvec[i_shift_offset+YY];
 455         shZ              = shiftvec[i_shift_offset+ZZ];
 456
 457         /* Load limits for loop over neighbors */
 458         j_index_start    = jindex[iidx];
 459         j_index_end      = jindex[iidx+1];
 460
 461         /* Get outer coordinate index */
 462         inr              = iinr[iidx];
 463         i_coord_offset   = DIM*inr;
 464
 465         /* Load i particle coords and add shift vector */
 466         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 467         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 468         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 469         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 470         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 471         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 472         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 473         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 474         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 475
 476         fix0             = 0.0;
 477         fiy0             = 0.0;
 478         fiz0             = 0.0;
 479         fix1             = 0.0;
 480         fiy1             = 0.0;
 481         fiz1             = 0.0;
 482         fix2             = 0.0;
 483         fiy2             = 0.0;
 484         fiz2             = 0.0;
 485
 486         /* Start inner kernel loop */
 487         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 488         {
 489             /* Get j neighbor index, and coordinate index */
 490             jnr              = jjnr[jidx];
 491             j_coord_offset   = DIM*jnr;
 492
 493             /* load j atom coordinates */
 494             jx0              = x[j_coord_offset+DIM*0+XX];
 495             jy0              = x[j_coord_offset+DIM*0+YY];
 496             jz0              = x[j_coord_offset+DIM*0+ZZ];
 497
 498             /* Calculate displacement vector */
 499             dx00             = ix0 - jx0;
 500             dy00             = iy0 - jy0;
 501             dz00             = iz0 - jz0;
 502             dx10             = ix1 - jx0;
 503             dy10             = iy1 - jy0;
 504             dz10             = iz1 - jz0;
 505             dx20             = ix2 - jx0;
 506             dy20             = iy2 - jy0;
 507             dz20             = iz2 - jz0;
 508
 509             /* Calculate squared distance and things based on it */
 510             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 511             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 512             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 513
 514             rinv00           = gmx_invsqrt(rsq00);
 515             rinv10           = gmx_invsqrt(rsq10);
 516             rinv20           = gmx_invsqrt(rsq20);
 517
 518             rinvsq00         = rinv00*rinv00;
 519             rinvsq10         = rinv10*rinv10;
 520             rinvsq20         = rinv20*rinv20;
 521
 522             /* Load parameters for j particles */
 523             jq0              = charge[jnr+0];
 524             vdwjidx0         = 2*vdwtype[jnr+0];
 525
 526             /**************************
 527              * CALCULATE INTERACTIONS *
 528              **************************/
 529
 530             r00              = rsq00*rinv00;
 531
 532             qq00             = iq0*jq0;
 533             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 534             c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 535
 536             /* Calculate table index by multiplying r with table scale and truncate to integer */
 537             rt               = r00*vftabscale;
 538             vfitab           = rt;
 539             vfeps            = rt-vfitab;
 540             vfitab           = 2*4*vfitab;
 541
 542             /* REACTION-FIELD ELECTROSTATICS */
 543             felec            = qq00*(rinv00*rinvsq00-krf2);
 544
 545             /* CUBIC SPLINE TABLE DISPERSION */
 546             vfitab          += 0;
 547             F                = vftab[vfitab+1];
 548             Geps             = vfeps*vftab[vfitab+2];
 549             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 550             Fp               = F+Geps+Heps2;
 551             FF               = Fp+Geps+2.0*Heps2;
 552             fvdw6            = c6_00*FF;
 553
 554             /* CUBIC SPLINE TABLE REPULSION */
 555             F                = vftab[vfitab+5];
 556             Geps             = vfeps*vftab[vfitab+6];
 557             Heps2            = vfeps*vfeps*vftab[vfitab+7];
 558             Fp               = F+Geps+Heps2;
 559             FF               = Fp+Geps+2.0*Heps2;
 560             fvdw12           = c12_00*FF;
 561             fvdw             = -(fvdw6+fvdw12)*vftabscale*rinv00;
 562
 563             fscal            = felec+fvdw;
 564
 565             /* Calculate temporary vectorial force */
 566             tx               = fscal*dx00;
 567             ty               = fscal*dy00;
 568             tz               = fscal*dz00;
 569
 570             /* Update vectorial force */
 571             fix0            += tx;
 572             fiy0            += ty;
 573             fiz0            += tz;
 574             f[j_coord_offset+DIM*0+XX] -= tx;
 575             f[j_coord_offset+DIM*0+YY] -= ty;
 576             f[j_coord_offset+DIM*0+ZZ] -= tz;
 577
 578             /**************************
 579              * CALCULATE INTERACTIONS *
 580              **************************/
 581
 582             qq10             = iq1*jq0;
 583
 584             /* REACTION-FIELD ELECTROSTATICS */
 585             felec            = qq10*(rinv10*rinvsq10-krf2);
 586
 587             fscal            = felec;
 588
 589             /* Calculate temporary vectorial force */
 590             tx               = fscal*dx10;
 591             ty               = fscal*dy10;
 592             tz               = fscal*dz10;
 593
 594             /* Update vectorial force */
 595             fix1            += tx;
 596             fiy1            += ty;
 597             fiz1            += tz;
 598             f[j_coord_offset+DIM*0+XX] -= tx;
 599             f[j_coord_offset+DIM*0+YY] -= ty;
 600             f[j_coord_offset+DIM*0+ZZ] -= tz;
 601
 602             /**************************
 603              * CALCULATE INTERACTIONS *
 604              **************************/
 605
 606             qq20             = iq2*jq0;
 607
 608             /* REACTION-FIELD ELECTROSTATICS */
 609             felec            = qq20*(rinv20*rinvsq20-krf2);
 610
 611             fscal            = felec;
 612
 613             /* Calculate temporary vectorial force */
 614             tx               = fscal*dx20;
 615             ty               = fscal*dy20;
 616             tz               = fscal*dz20;
 617
 618             /* Update vectorial force */
 619             fix2            += tx;
 620             fiy2            += ty;
 621             fiz2            += tz;
 622             f[j_coord_offset+DIM*0+XX] -= tx;
 623             f[j_coord_offset+DIM*0+YY] -= ty;
 624             f[j_coord_offset+DIM*0+ZZ] -= tz;
 625
 626             /* Inner loop uses 107 flops */
 627         }
 628         /* End of innermost loop */
 629
 630         tx = ty = tz = 0;
 631         f[i_coord_offset+DIM*0+XX] += fix0;
 632         f[i_coord_offset+DIM*0+YY] += fiy0;
 633         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 634         tx                         += fix0;
 635         ty                         += fiy0;
 636         tz                         += fiz0;
 637         f[i_coord_offset+DIM*1+XX] += fix1;
 638         f[i_coord_offset+DIM*1+YY] += fiy1;
 639         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 640         tx                         += fix1;
 641         ty                         += fiy1;
 642         tz                         += fiz1;
 643         f[i_coord_offset+DIM*2+XX] += fix2;
 644         f[i_coord_offset+DIM*2+YY] += fiy2;
 645         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 646         tx                         += fix2;
 647         ty                         += fiy2;
 648         tz                         += fiz2;
 649         fshift[i_shift_offset+XX]  += tx;
 650         fshift[i_shift_offset+YY]  += ty;
 651         fshift[i_shift_offset+ZZ]  += tz;
 652
 653         /* Increment number of inner iterations */
 654         inneriter                  += j_index_end - j_index_start;
 655
 656         /* Outer loop uses 30 flops */
 657     }
 658
 659     /* Increment number of outer iterations */
 660     outeriter        += nri;
 661
 662     /* Update outer/inner flops */
 663
 664     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*30 + inneriter*107);
 665 }