src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecCoul_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_ElecCoul_VdwCSTab_GeomW3P1_VF_c
  35  * Electrostatics interaction: Coulomb
  36  * VdW interaction:            CubicSplineTable
  37  * Geometry:                   Water3-Particle
  38  * Calculate force/pot:        PotentialAndForce
  39  */
  40 void
  41 nb_kernel_ElecCoul_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     nvdwtype         = fr->ntype;
  91     vdwparam         = fr->nbfp;
  92     vdwtype          = mdatoms->typeA;
  93
  94     vftab            = kernel_data->table_vdw->data;
  95     vftabscale       = kernel_data->table_vdw->scale;
  96
  97     /* Setup water-specific parameters */
  98     inr              = nlist->iinr[0];
  99     iq0              = facel*charge[inr+0];
 100     iq1              = facel*charge[inr+1];
 101     iq2              = facel*charge[inr+2];
 102     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 103
 104     outeriter        = 0;
 105     inneriter        = 0;
 106
 107     /* Start outer loop over neighborlists */
 108     for(iidx=0; iidx<nri; iidx++)
 109     {
 110         /* Load shift vector for this list */
 111         i_shift_offset   = DIM*shiftidx[iidx];
 112         shX              = shiftvec[i_shift_offset+XX];
 113         shY              = shiftvec[i_shift_offset+YY];
 114         shZ              = shiftvec[i_shift_offset+ZZ];
 115
 116         /* Load limits for loop over neighbors */
 117         j_index_start    = jindex[iidx];
 118         j_index_end      = jindex[iidx+1];
 119
 120         /* Get outer coordinate index */
 121         inr              = iinr[iidx];
 122         i_coord_offset   = DIM*inr;
 123
 124         /* Load i particle coords and add shift vector */
 125         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 126         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 127         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 128         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 129         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 130         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 131         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 132         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 133         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 134
 135         fix0             = 0.0;
 136         fiy0             = 0.0;
 137         fiz0             = 0.0;
 138         fix1             = 0.0;
 139         fiy1             = 0.0;
 140         fiz1             = 0.0;
 141         fix2             = 0.0;
 142         fiy2             = 0.0;
 143         fiz2             = 0.0;
 144
 145         /* Reset potential sums */
 146         velecsum         = 0.0;
 147         vvdwsum          = 0.0;
 148
 149         /* Start inner kernel loop */
 150         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 151         {
 152             /* Get j neighbor index, and coordinate index */
 153             jnr              = jjnr[jidx];
 154             j_coord_offset   = DIM*jnr;
 155
 156             /* load j atom coordinates */
 157             jx0              = x[j_coord_offset+DIM*0+XX];
 158             jy0              = x[j_coord_offset+DIM*0+YY];
 159             jz0              = x[j_coord_offset+DIM*0+ZZ];
 160
 161             /* Calculate displacement vector */
 162             dx00             = ix0 - jx0;
 163             dy00             = iy0 - jy0;
 164             dz00             = iz0 - jz0;
 165             dx10             = ix1 - jx0;
 166             dy10             = iy1 - jy0;
 167             dz10             = iz1 - jz0;
 168             dx20             = ix2 - jx0;
 169             dy20             = iy2 - jy0;
 170             dz20             = iz2 - jz0;
 171
 172             /* Calculate squared distance and things based on it */
 173             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 174             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 175             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 176
 177             rinv00           = gmx_invsqrt(rsq00);
 178             rinv10           = gmx_invsqrt(rsq10);
 179             rinv20           = gmx_invsqrt(rsq20);
 180
 181             rinvsq00         = rinv00*rinv00;
 182             rinvsq10         = rinv10*rinv10;
 183             rinvsq20         = rinv20*rinv20;
 184
 185             /* Load parameters for j particles */
 186             jq0              = charge[jnr+0];
 187             vdwjidx0         = 2*vdwtype[jnr+0];
 188
 189             /**************************
 190              * CALCULATE INTERACTIONS *
 191              **************************/
 192
 193             r00              = rsq00*rinv00;
 194
 195             qq00             = iq0*jq0;
 196             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 197             c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 198
 199             /* Calculate table index by multiplying r with table scale and truncate to integer */
 200             rt               = r00*vftabscale;
 201             vfitab           = rt;
 202             vfeps            = rt-vfitab;
 203             vfitab           = 2*4*vfitab;
 204
 205             /* COULOMB ELECTROSTATICS */
 206             velec            = qq00*rinv00;
 207             felec            = velec*rinvsq00;
 208
 209             /* CUBIC SPLINE TABLE DISPERSION */
 210             vfitab          += 0;
 211             Y                = vftab[vfitab];
 212             F                = vftab[vfitab+1];
 213             Geps             = vfeps*vftab[vfitab+2];
 214             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 215             Fp               = F+Geps+Heps2;
 216             VV               = Y+vfeps*Fp;
 217             vvdw6            = c6_00*VV;
 218             FF               = Fp+Geps+2.0*Heps2;
 219             fvdw6            = c6_00*FF;
 220
 221             /* CUBIC SPLINE TABLE REPULSION */
 222             Y                = vftab[vfitab+4];
 223             F                = vftab[vfitab+5];
 224             Geps             = vfeps*vftab[vfitab+6];
 225             Heps2            = vfeps*vfeps*vftab[vfitab+7];
 226             Fp               = F+Geps+Heps2;
 227             VV               = Y+vfeps*Fp;
 228             vvdw12           = c12_00*VV;
 229             FF               = Fp+Geps+2.0*Heps2;
 230             fvdw12           = c12_00*FF;
 231             vvdw             = vvdw12+vvdw6;
 232             fvdw             = -(fvdw6+fvdw12)*vftabscale*rinv00;
 233
 234             /* Update potential sums from outer loop */
 235             velecsum        += velec;
 236             vvdwsum         += vvdw;
 237
 238             fscal            = felec+fvdw;
 239
 240             /* Calculate temporary vectorial force */
 241             tx               = fscal*dx00;
 242             ty               = fscal*dy00;
 243             tz               = fscal*dz00;
 244
 245             /* Update vectorial force */
 246             fix0            += tx;
 247             fiy0            += ty;
 248             fiz0            += tz;
 249             f[j_coord_offset+DIM*0+XX] -= tx;
 250             f[j_coord_offset+DIM*0+YY] -= ty;
 251             f[j_coord_offset+DIM*0+ZZ] -= tz;
 252
 253             /**************************
 254              * CALCULATE INTERACTIONS *
 255              **************************/
 256
 257             qq10             = iq1*jq0;
 258
 259             /* COULOMB ELECTROSTATICS */
 260             velec            = qq10*rinv10;
 261             felec            = velec*rinvsq10;
 262
 263             /* Update potential sums from outer loop */
 264             velecsum        += velec;
 265
 266             fscal            = felec;
 267
 268             /* Calculate temporary vectorial force */
 269             tx               = fscal*dx10;
 270             ty               = fscal*dy10;
 271             tz               = fscal*dz10;
 272
 273             /* Update vectorial force */
 274             fix1            += tx;
 275             fiy1            += ty;
 276             fiz1            += tz;
 277             f[j_coord_offset+DIM*0+XX] -= tx;
 278             f[j_coord_offset+DIM*0+YY] -= ty;
 279             f[j_coord_offset+DIM*0+ZZ] -= tz;
 280
 281             /**************************
 282              * CALCULATE INTERACTIONS *
 283              **************************/
 284
 285             qq20             = iq2*jq0;
 286
 287             /* COULOMB ELECTROSTATICS */
 288             velec            = qq20*rinv20;
 289             felec            = velec*rinvsq20;
 290
 291             /* Update potential sums from outer loop */
 292             velecsum        += velec;
 293
 294             fscal            = felec;
 295
 296             /* Calculate temporary vectorial force */
 297             tx               = fscal*dx20;
 298             ty               = fscal*dy20;
 299             tz               = fscal*dz20;
 300
 301             /* Update vectorial force */
 302             fix2            += tx;
 303             fiy2            += ty;
 304             fiz2            += tz;
 305             f[j_coord_offset+DIM*0+XX] -= tx;
 306             f[j_coord_offset+DIM*0+YY] -= ty;
 307             f[j_coord_offset+DIM*0+ZZ] -= tz;
 308
 309             /* Inner loop uses 118 flops */
 310         }
 311         /* End of innermost loop */
 312
 313         tx = ty = tz = 0;
 314         f[i_coord_offset+DIM*0+XX] += fix0;
 315         f[i_coord_offset+DIM*0+YY] += fiy0;
 316         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 317         tx                         += fix0;
 318         ty                         += fiy0;
 319         tz                         += fiz0;
 320         f[i_coord_offset+DIM*1+XX] += fix1;
 321         f[i_coord_offset+DIM*1+YY] += fiy1;
 322         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 323         tx                         += fix1;
 324         ty                         += fiy1;
 325         tz                         += fiz1;
 326         f[i_coord_offset+DIM*2+XX] += fix2;
 327         f[i_coord_offset+DIM*2+YY] += fiy2;
 328         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 329         tx                         += fix2;
 330         ty                         += fiy2;
 331         tz                         += fiz2;
 332         fshift[i_shift_offset+XX]  += tx;
 333         fshift[i_shift_offset+YY]  += ty;
 334         fshift[i_shift_offset+ZZ]  += tz;
 335
 336         ggid                        = gid[iidx];
 337         /* Update potential energies */
 338         kernel_data->energygrp_elec[ggid] += velecsum;
 339         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 340
 341         /* Increment number of inner iterations */
 342         inneriter                  += j_index_end - j_index_start;
 343
 344         /* Outer loop uses 32 flops */
 345     }
 346
 347     /* Increment number of outer iterations */
 348     outeriter        += nri;
 349
 350     /* Update outer/inner flops */
 351
 352     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*32 + inneriter*118);
 353 }
 354 /*
 355  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwCSTab_GeomW3P1_F_c
 356  * Electrostatics interaction: Coulomb
 357  * VdW interaction:            CubicSplineTable
 358  * Geometry:                   Water3-Particle
 359  * Calculate force/pot:        Force
 360  */
 361 void
 362 nb_kernel_ElecCoul_VdwCSTab_GeomW3P1_F_c
 363                     (t_nblist * gmx_restrict                nlist,
 364                      rvec * gmx_restrict                    xx,
 365                      rvec * gmx_restrict                    ff,
 366                      t_forcerec * gmx_restrict              fr,
 367                      t_mdatoms * gmx_restrict               mdatoms,
 368                      nb_kernel_data_t * gmx_restrict        kernel_data,
 369                      t_nrnb * gmx_restrict                  nrnb)
 370 {
 371     int              i_shift_offset,i_coord_offset,j_coord_offset;
 372     int              j_index_start,j_index_end;
 373     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 374     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 375     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 376     real             *shiftvec,*fshift,*x,*f;
 377     int              vdwioffset0;
 378     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 379     int              vdwioffset1;
 380     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 381     int              vdwioffset2;
 382     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 383     int              vdwjidx0;
 384     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 385     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 386     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
 387     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
 388     real             velec,felec,velecsum,facel,crf,krf,krf2;
 389     real             *charge;
 390     int              nvdwtype;
 391     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 392     int              *vdwtype;
 393     real             *vdwparam;
 394     int              vfitab;
 395     real             rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF;
 396     real             *vftab;
 397
 398     x                = xx[0];
 399     f                = ff[0];
 400
 401     nri              = nlist->nri;
 402     iinr             = nlist->iinr;
 403     jindex           = nlist->jindex;
 404     jjnr             = nlist->jjnr;
 405     shiftidx         = nlist->shift;
 406     gid              = nlist->gid;
 407     shiftvec         = fr->shift_vec[0];
 408     fshift           = fr->fshift[0];
 409     facel            = fr->epsfac;
 410     charge           = mdatoms->chargeA;
 411     nvdwtype         = fr->ntype;
 412     vdwparam         = fr->nbfp;
 413     vdwtype          = mdatoms->typeA;
 414
 415     vftab            = kernel_data->table_vdw->data;
 416     vftabscale       = kernel_data->table_vdw->scale;
 417
 418     /* Setup water-specific parameters */
 419     inr              = nlist->iinr[0];
 420     iq0              = facel*charge[inr+0];
 421     iq1              = facel*charge[inr+1];
 422     iq2              = facel*charge[inr+2];
 423     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 424
 425     outeriter        = 0;
 426     inneriter        = 0;
 427
 428     /* Start outer loop over neighborlists */
 429     for(iidx=0; iidx<nri; iidx++)
 430     {
 431         /* Load shift vector for this list */
 432         i_shift_offset   = DIM*shiftidx[iidx];
 433         shX              = shiftvec[i_shift_offset+XX];
 434         shY              = shiftvec[i_shift_offset+YY];
 435         shZ              = shiftvec[i_shift_offset+ZZ];
 436
 437         /* Load limits for loop over neighbors */
 438         j_index_start    = jindex[iidx];
 439         j_index_end      = jindex[iidx+1];
 440
 441         /* Get outer coordinate index */
 442         inr              = iinr[iidx];
 443         i_coord_offset   = DIM*inr;
 444
 445         /* Load i particle coords and add shift vector */
 446         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 447         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 448         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 449         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 450         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 451         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 452         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 453         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 454         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 455
 456         fix0             = 0.0;
 457         fiy0             = 0.0;
 458         fiz0             = 0.0;
 459         fix1             = 0.0;
 460         fiy1             = 0.0;
 461         fiz1             = 0.0;
 462         fix2             = 0.0;
 463         fiy2             = 0.0;
 464         fiz2             = 0.0;
 465
 466         /* Start inner kernel loop */
 467         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 468         {
 469             /* Get j neighbor index, and coordinate index */
 470             jnr              = jjnr[jidx];
 471             j_coord_offset   = DIM*jnr;
 472
 473             /* load j atom coordinates */
 474             jx0              = x[j_coord_offset+DIM*0+XX];
 475             jy0              = x[j_coord_offset+DIM*0+YY];
 476             jz0              = x[j_coord_offset+DIM*0+ZZ];
 477
 478             /* Calculate displacement vector */
 479             dx00             = ix0 - jx0;
 480             dy00             = iy0 - jy0;
 481             dz00             = iz0 - jz0;
 482             dx10             = ix1 - jx0;
 483             dy10             = iy1 - jy0;
 484             dz10             = iz1 - jz0;
 485             dx20             = ix2 - jx0;
 486             dy20             = iy2 - jy0;
 487             dz20             = iz2 - jz0;
 488
 489             /* Calculate squared distance and things based on it */
 490             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 491             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 492             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 493
 494             rinv00           = gmx_invsqrt(rsq00);
 495             rinv10           = gmx_invsqrt(rsq10);
 496             rinv20           = gmx_invsqrt(rsq20);
 497
 498             rinvsq00         = rinv00*rinv00;
 499             rinvsq10         = rinv10*rinv10;
 500             rinvsq20         = rinv20*rinv20;
 501
 502             /* Load parameters for j particles */
 503             jq0              = charge[jnr+0];
 504             vdwjidx0         = 2*vdwtype[jnr+0];
 505
 506             /**************************
 507              * CALCULATE INTERACTIONS *
 508              **************************/
 509
 510             r00              = rsq00*rinv00;
 511
 512             qq00             = iq0*jq0;
 513             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 514             c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 515
 516             /* Calculate table index by multiplying r with table scale and truncate to integer */
 517             rt               = r00*vftabscale;
 518             vfitab           = rt;
 519             vfeps            = rt-vfitab;
 520             vfitab           = 2*4*vfitab;
 521
 522             /* COULOMB ELECTROSTATICS */
 523             velec            = qq00*rinv00;
 524             felec            = velec*rinvsq00;
 525
 526             /* CUBIC SPLINE TABLE DISPERSION */
 527             vfitab          += 0;
 528             Y                = vftab[vfitab];
 529             F                = vftab[vfitab+1];
 530             Geps             = vfeps*vftab[vfitab+2];
 531             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 532             Fp               = F+Geps+Heps2;
 533             FF               = Fp+Geps+2.0*Heps2;
 534             fvdw6            = c6_00*FF;
 535
 536             /* CUBIC SPLINE TABLE REPULSION */
 537             Y                = vftab[vfitab+4];
 538             F                = vftab[vfitab+5];
 539             Geps             = vfeps*vftab[vfitab+6];
 540             Heps2            = vfeps*vfeps*vftab[vfitab+7];
 541             Fp               = F+Geps+Heps2;
 542             FF               = Fp+Geps+2.0*Heps2;
 543             fvdw12           = c12_00*FF;
 544             fvdw             = -(fvdw6+fvdw12)*vftabscale*rinv00;
 545
 546             fscal            = felec+fvdw;
 547
 548             /* Calculate temporary vectorial force */
 549             tx               = fscal*dx00;
 550             ty               = fscal*dy00;
 551             tz               = fscal*dz00;
 552
 553             /* Update vectorial force */
 554             fix0            += tx;
 555             fiy0            += ty;
 556             fiz0            += tz;
 557             f[j_coord_offset+DIM*0+XX] -= tx;
 558             f[j_coord_offset+DIM*0+YY] -= ty;
 559             f[j_coord_offset+DIM*0+ZZ] -= tz;
 560
 561             /**************************
 562              * CALCULATE INTERACTIONS *
 563              **************************/
 564
 565             qq10             = iq1*jq0;
 566
 567             /* COULOMB ELECTROSTATICS */
 568             velec            = qq10*rinv10;
 569             felec            = velec*rinvsq10;
 570
 571             fscal            = felec;
 572
 573             /* Calculate temporary vectorial force */
 574             tx               = fscal*dx10;
 575             ty               = fscal*dy10;
 576             tz               = fscal*dz10;
 577
 578             /* Update vectorial force */
 579             fix1            += tx;
 580             fiy1            += ty;
 581             fiz1            += tz;
 582             f[j_coord_offset+DIM*0+XX] -= tx;
 583             f[j_coord_offset+DIM*0+YY] -= ty;
 584             f[j_coord_offset+DIM*0+ZZ] -= tz;
 585
 586             /**************************
 587              * CALCULATE INTERACTIONS *
 588              **************************/
 589
 590             qq20             = iq2*jq0;
 591
 592             /* COULOMB ELECTROSTATICS */
 593             velec            = qq20*rinv20;
 594             felec            = velec*rinvsq20;
 595
 596             fscal            = felec;
 597
 598             /* Calculate temporary vectorial force */
 599             tx               = fscal*dx20;
 600             ty               = fscal*dy20;
 601             tz               = fscal*dz20;
 602
 603             /* Update vectorial force */
 604             fix2            += tx;
 605             fiy2            += ty;
 606             fiz2            += tz;
 607             f[j_coord_offset+DIM*0+XX] -= tx;
 608             f[j_coord_offset+DIM*0+YY] -= ty;
 609             f[j_coord_offset+DIM*0+ZZ] -= tz;
 610
 611             /* Inner loop uses 107 flops */
 612         }
 613         /* End of innermost loop */
 614
 615         tx = ty = tz = 0;
 616         f[i_coord_offset+DIM*0+XX] += fix0;
 617         f[i_coord_offset+DIM*0+YY] += fiy0;
 618         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 619         tx                         += fix0;
 620         ty                         += fiy0;
 621         tz                         += fiz0;
 622         f[i_coord_offset+DIM*1+XX] += fix1;
 623         f[i_coord_offset+DIM*1+YY] += fiy1;
 624         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 625         tx                         += fix1;
 626         ty                         += fiy1;
 627         tz                         += fiz1;
 628         f[i_coord_offset+DIM*2+XX] += fix2;
 629         f[i_coord_offset+DIM*2+YY] += fiy2;
 630         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 631         tx                         += fix2;
 632         ty                         += fiy2;
 633         tz                         += fiz2;
 634         fshift[i_shift_offset+XX]  += tx;
 635         fshift[i_shift_offset+YY]  += ty;
 636         fshift[i_shift_offset+ZZ]  += tz;
 637
 638         /* Increment number of inner iterations */
 639         inneriter                  += j_index_end - j_index_start;
 640
 641         /* Outer loop uses 30 flops */
 642     }
 643
 644     /* Increment number of outer iterations */
 645     outeriter        += nri;
 646
 647     /* Update outer/inner flops */
 648
 649     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*30 + inneriter*107);
 650 }