src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecCSTab_VdwLJ_GeomW3W3_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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  17  * Lesser General Public License for more details.
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  34  */
  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 "gromacs/legacyheaders/types/simple.h"
  44 #include "gromacs/math/vec.h"
  45 #include "gromacs/legacyheaders/nrnb.h"
  46
  47 /*
  48  * Gromacs nonbonded kernel:   nb_kernel_ElecCSTab_VdwLJ_GeomW3W3_VF_c
  49  * Electrostatics interaction: CubicSplineTable
  50  * VdW interaction:            LennardJones
  51  * Geometry:                   Water3-Water3
  52  * Calculate force/pot:        PotentialAndForce
  53  */
  54 void
  55 nb_kernel_ElecCSTab_VdwLJ_GeomW3W3_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     int              vdwjidx1;
  79     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  80     int              vdwjidx2;
  81     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  82     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
  83     real             dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01,cexp1_01,cexp2_01;
  84     real             dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02,cexp1_02,cexp2_02;
  85     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
  86     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
  87     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
  88     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
  89     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
  90     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
  91     real             velec,felec,velecsum,facel,crf,krf,krf2;
  92     real             *charge;
  93     int              nvdwtype;
  94     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
  95     int              *vdwtype;
  96     real             *vdwparam;
  97     int              vfitab;
  98     real             rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF;
  99     real             *vftab;
 100
 101     x                = xx[0];
 102     f                = ff[0];
 103
 104     nri              = nlist->nri;
 105     iinr             = nlist->iinr;
 106     jindex           = nlist->jindex;
 107     jjnr             = nlist->jjnr;
 108     shiftidx         = nlist->shift;
 109     gid              = nlist->gid;
 110     shiftvec         = fr->shift_vec[0];
 111     fshift           = fr->fshift[0];
 112     facel            = fr->epsfac;
 113     charge           = mdatoms->chargeA;
 114     nvdwtype         = fr->ntype;
 115     vdwparam         = fr->nbfp;
 116     vdwtype          = mdatoms->typeA;
 117
 118     vftab            = kernel_data->table_elec->data;
 119     vftabscale       = kernel_data->table_elec->scale;
 120
 121     /* Setup water-specific parameters */
 122     inr              = nlist->iinr[0];
 123     iq0              = facel*charge[inr+0];
 124     iq1              = facel*charge[inr+1];
 125     iq2              = facel*charge[inr+2];
 126     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 127
 128     jq0              = charge[inr+0];
 129     jq1              = charge[inr+1];
 130     jq2              = charge[inr+2];
 131     vdwjidx0         = 2*vdwtype[inr+0];
 132     qq00             = iq0*jq0;
 133     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 134     c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 135     qq01             = iq0*jq1;
 136     qq02             = iq0*jq2;
 137     qq10             = iq1*jq0;
 138     qq11             = iq1*jq1;
 139     qq12             = iq1*jq2;
 140     qq20             = iq2*jq0;
 141     qq21             = iq2*jq1;
 142     qq22             = iq2*jq2;
 143
 144     outeriter        = 0;
 145     inneriter        = 0;
 146
 147     /* Start outer loop over neighborlists */
 148     for(iidx=0; iidx<nri; iidx++)
 149     {
 150         /* Load shift vector for this list */
 151         i_shift_offset   = DIM*shiftidx[iidx];
 152         shX              = shiftvec[i_shift_offset+XX];
 153         shY              = shiftvec[i_shift_offset+YY];
 154         shZ              = shiftvec[i_shift_offset+ZZ];
 155
 156         /* Load limits for loop over neighbors */
 157         j_index_start    = jindex[iidx];
 158         j_index_end      = jindex[iidx+1];
 159
 160         /* Get outer coordinate index */
 161         inr              = iinr[iidx];
 162         i_coord_offset   = DIM*inr;
 163
 164         /* Load i particle coords and add shift vector */
 165         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 166         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 167         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 168         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 169         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 170         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 171         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 172         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 173         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 174
 175         fix0             = 0.0;
 176         fiy0             = 0.0;
 177         fiz0             = 0.0;
 178         fix1             = 0.0;
 179         fiy1             = 0.0;
 180         fiz1             = 0.0;
 181         fix2             = 0.0;
 182         fiy2             = 0.0;
 183         fiz2             = 0.0;
 184
 185         /* Reset potential sums */
 186         velecsum         = 0.0;
 187         vvdwsum          = 0.0;
 188
 189         /* Start inner kernel loop */
 190         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 191         {
 192             /* Get j neighbor index, and coordinate index */
 193             jnr              = jjnr[jidx];
 194             j_coord_offset   = DIM*jnr;
 195
 196             /* load j atom coordinates */
 197             jx0              = x[j_coord_offset+DIM*0+XX];
 198             jy0              = x[j_coord_offset+DIM*0+YY];
 199             jz0              = x[j_coord_offset+DIM*0+ZZ];
 200             jx1              = x[j_coord_offset+DIM*1+XX];
 201             jy1              = x[j_coord_offset+DIM*1+YY];
 202             jz1              = x[j_coord_offset+DIM*1+ZZ];
 203             jx2              = x[j_coord_offset+DIM*2+XX];
 204             jy2              = x[j_coord_offset+DIM*2+YY];
 205             jz2              = x[j_coord_offset+DIM*2+ZZ];
 206
 207             /* Calculate displacement vector */
 208             dx00             = ix0 - jx0;
 209             dy00             = iy0 - jy0;
 210             dz00             = iz0 - jz0;
 211             dx01             = ix0 - jx1;
 212             dy01             = iy0 - jy1;
 213             dz01             = iz0 - jz1;
 214             dx02             = ix0 - jx2;
 215             dy02             = iy0 - jy2;
 216             dz02             = iz0 - jz2;
 217             dx10             = ix1 - jx0;
 218             dy10             = iy1 - jy0;
 219             dz10             = iz1 - jz0;
 220             dx11             = ix1 - jx1;
 221             dy11             = iy1 - jy1;
 222             dz11             = iz1 - jz1;
 223             dx12             = ix1 - jx2;
 224             dy12             = iy1 - jy2;
 225             dz12             = iz1 - jz2;
 226             dx20             = ix2 - jx0;
 227             dy20             = iy2 - jy0;
 228             dz20             = iz2 - jz0;
 229             dx21             = ix2 - jx1;
 230             dy21             = iy2 - jy1;
 231             dz21             = iz2 - jz1;
 232             dx22             = ix2 - jx2;
 233             dy22             = iy2 - jy2;
 234             dz22             = iz2 - jz2;
 235
 236             /* Calculate squared distance and things based on it */
 237             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 238             rsq01            = dx01*dx01+dy01*dy01+dz01*dz01;
 239             rsq02            = dx02*dx02+dy02*dy02+dz02*dz02;
 240             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 241             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 242             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 243             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 244             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 245             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 246
 247             rinv00           = gmx_invsqrt(rsq00);
 248             rinv01           = gmx_invsqrt(rsq01);
 249             rinv02           = gmx_invsqrt(rsq02);
 250             rinv10           = gmx_invsqrt(rsq10);
 251             rinv11           = gmx_invsqrt(rsq11);
 252             rinv12           = gmx_invsqrt(rsq12);
 253             rinv20           = gmx_invsqrt(rsq20);
 254             rinv21           = gmx_invsqrt(rsq21);
 255             rinv22           = gmx_invsqrt(rsq22);
 256
 257             rinvsq00         = rinv00*rinv00;
 258
 259             /**************************
 260              * CALCULATE INTERACTIONS *
 261              **************************/
 262
 263             r00              = rsq00*rinv00;
 264
 265             /* Calculate table index by multiplying r with table scale and truncate to integer */
 266             rt               = r00*vftabscale;
 267             vfitab           = rt;
 268             vfeps            = rt-vfitab;
 269             vfitab           = 1*4*vfitab;
 270
 271             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 272             Y                = vftab[vfitab];
 273             F                = vftab[vfitab+1];
 274             Geps             = vfeps*vftab[vfitab+2];
 275             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 276             Fp               = F+Geps+Heps2;
 277             VV               = Y+vfeps*Fp;
 278             velec            = qq00*VV;
 279             FF               = Fp+Geps+2.0*Heps2;
 280             felec            = -qq00*FF*vftabscale*rinv00;
 281
 282             /* LENNARD-JONES DISPERSION/REPULSION */
 283
 284             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 285             vvdw6            = c6_00*rinvsix;
 286             vvdw12           = c12_00*rinvsix*rinvsix;
 287             vvdw             = vvdw12*(1.0/12.0) - vvdw6*(1.0/6.0);
 288             fvdw             = (vvdw12-vvdw6)*rinvsq00;
 289
 290             /* Update potential sums from outer loop */
 291             velecsum        += velec;
 292             vvdwsum         += vvdw;
 293
 294             fscal            = felec+fvdw;
 295
 296             /* Calculate temporary vectorial force */
 297             tx               = fscal*dx00;
 298             ty               = fscal*dy00;
 299             tz               = fscal*dz00;
 300
 301             /* Update vectorial force */
 302             fix0            += tx;
 303             fiy0            += ty;
 304             fiz0            += 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             /**************************
 310              * CALCULATE INTERACTIONS *
 311              **************************/
 312
 313             r01              = rsq01*rinv01;
 314
 315             /* Calculate table index by multiplying r with table scale and truncate to integer */
 316             rt               = r01*vftabscale;
 317             vfitab           = rt;
 318             vfeps            = rt-vfitab;
 319             vfitab           = 1*4*vfitab;
 320
 321             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 322             Y                = vftab[vfitab];
 323             F                = vftab[vfitab+1];
 324             Geps             = vfeps*vftab[vfitab+2];
 325             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 326             Fp               = F+Geps+Heps2;
 327             VV               = Y+vfeps*Fp;
 328             velec            = qq01*VV;
 329             FF               = Fp+Geps+2.0*Heps2;
 330             felec            = -qq01*FF*vftabscale*rinv01;
 331
 332             /* Update potential sums from outer loop */
 333             velecsum        += velec;
 334
 335             fscal            = felec;
 336
 337             /* Calculate temporary vectorial force */
 338             tx               = fscal*dx01;
 339             ty               = fscal*dy01;
 340             tz               = fscal*dz01;
 341
 342             /* Update vectorial force */
 343             fix0            += tx;
 344             fiy0            += ty;
 345             fiz0            += tz;
 346             f[j_coord_offset+DIM*1+XX] -= tx;
 347             f[j_coord_offset+DIM*1+YY] -= ty;
 348             f[j_coord_offset+DIM*1+ZZ] -= tz;
 349
 350             /**************************
 351              * CALCULATE INTERACTIONS *
 352              **************************/
 353
 354             r02              = rsq02*rinv02;
 355
 356             /* Calculate table index by multiplying r with table scale and truncate to integer */
 357             rt               = r02*vftabscale;
 358             vfitab           = rt;
 359             vfeps            = rt-vfitab;
 360             vfitab           = 1*4*vfitab;
 361
 362             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 363             Y                = vftab[vfitab];
 364             F                = vftab[vfitab+1];
 365             Geps             = vfeps*vftab[vfitab+2];
 366             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 367             Fp               = F+Geps+Heps2;
 368             VV               = Y+vfeps*Fp;
 369             velec            = qq02*VV;
 370             FF               = Fp+Geps+2.0*Heps2;
 371             felec            = -qq02*FF*vftabscale*rinv02;
 372
 373             /* Update potential sums from outer loop */
 374             velecsum        += velec;
 375
 376             fscal            = felec;
 377
 378             /* Calculate temporary vectorial force */
 379             tx               = fscal*dx02;
 380             ty               = fscal*dy02;
 381             tz               = fscal*dz02;
 382
 383             /* Update vectorial force */
 384             fix0            += tx;
 385             fiy0            += ty;
 386             fiz0            += tz;
 387             f[j_coord_offset+DIM*2+XX] -= tx;
 388             f[j_coord_offset+DIM*2+YY] -= ty;
 389             f[j_coord_offset+DIM*2+ZZ] -= tz;
 390
 391             /**************************
 392              * CALCULATE INTERACTIONS *
 393              **************************/
 394
 395             r10              = rsq10*rinv10;
 396
 397             /* Calculate table index by multiplying r with table scale and truncate to integer */
 398             rt               = r10*vftabscale;
 399             vfitab           = rt;
 400             vfeps            = rt-vfitab;
 401             vfitab           = 1*4*vfitab;
 402
 403             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 404             Y                = vftab[vfitab];
 405             F                = vftab[vfitab+1];
 406             Geps             = vfeps*vftab[vfitab+2];
 407             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 408             Fp               = F+Geps+Heps2;
 409             VV               = Y+vfeps*Fp;
 410             velec            = qq10*VV;
 411             FF               = Fp+Geps+2.0*Heps2;
 412             felec            = -qq10*FF*vftabscale*rinv10;
 413
 414             /* Update potential sums from outer loop */
 415             velecsum        += velec;
 416
 417             fscal            = felec;
 418
 419             /* Calculate temporary vectorial force */
 420             tx               = fscal*dx10;
 421             ty               = fscal*dy10;
 422             tz               = fscal*dz10;
 423
 424             /* Update vectorial force */
 425             fix1            += tx;
 426             fiy1            += ty;
 427             fiz1            += tz;
 428             f[j_coord_offset+DIM*0+XX] -= tx;
 429             f[j_coord_offset+DIM*0+YY] -= ty;
 430             f[j_coord_offset+DIM*0+ZZ] -= tz;
 431
 432             /**************************
 433              * CALCULATE INTERACTIONS *
 434              **************************/
 435
 436             r11              = rsq11*rinv11;
 437
 438             /* Calculate table index by multiplying r with table scale and truncate to integer */
 439             rt               = r11*vftabscale;
 440             vfitab           = rt;
 441             vfeps            = rt-vfitab;
 442             vfitab           = 1*4*vfitab;
 443
 444             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 445             Y                = vftab[vfitab];
 446             F                = vftab[vfitab+1];
 447             Geps             = vfeps*vftab[vfitab+2];
 448             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 449             Fp               = F+Geps+Heps2;
 450             VV               = Y+vfeps*Fp;
 451             velec            = qq11*VV;
 452             FF               = Fp+Geps+2.0*Heps2;
 453             felec            = -qq11*FF*vftabscale*rinv11;
 454
 455             /* Update potential sums from outer loop */
 456             velecsum        += velec;
 457
 458             fscal            = felec;
 459
 460             /* Calculate temporary vectorial force */
 461             tx               = fscal*dx11;
 462             ty               = fscal*dy11;
 463             tz               = fscal*dz11;
 464
 465             /* Update vectorial force */
 466             fix1            += tx;
 467             fiy1            += ty;
 468             fiz1            += tz;
 469             f[j_coord_offset+DIM*1+XX] -= tx;
 470             f[j_coord_offset+DIM*1+YY] -= ty;
 471             f[j_coord_offset+DIM*1+ZZ] -= tz;
 472
 473             /**************************
 474              * CALCULATE INTERACTIONS *
 475              **************************/
 476
 477             r12              = rsq12*rinv12;
 478
 479             /* Calculate table index by multiplying r with table scale and truncate to integer */
 480             rt               = r12*vftabscale;
 481             vfitab           = rt;
 482             vfeps            = rt-vfitab;
 483             vfitab           = 1*4*vfitab;
 484
 485             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 486             Y                = vftab[vfitab];
 487             F                = vftab[vfitab+1];
 488             Geps             = vfeps*vftab[vfitab+2];
 489             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 490             Fp               = F+Geps+Heps2;
 491             VV               = Y+vfeps*Fp;
 492             velec            = qq12*VV;
 493             FF               = Fp+Geps+2.0*Heps2;
 494             felec            = -qq12*FF*vftabscale*rinv12;
 495
 496             /* Update potential sums from outer loop */
 497             velecsum        += velec;
 498
 499             fscal            = felec;
 500
 501             /* Calculate temporary vectorial force */
 502             tx               = fscal*dx12;
 503             ty               = fscal*dy12;
 504             tz               = fscal*dz12;
 505
 506             /* Update vectorial force */
 507             fix1            += tx;
 508             fiy1            += ty;
 509             fiz1            += tz;
 510             f[j_coord_offset+DIM*2+XX] -= tx;
 511             f[j_coord_offset+DIM*2+YY] -= ty;
 512             f[j_coord_offset+DIM*2+ZZ] -= tz;
 513
 514             /**************************
 515              * CALCULATE INTERACTIONS *
 516              **************************/
 517
 518             r20              = rsq20*rinv20;
 519
 520             /* Calculate table index by multiplying r with table scale and truncate to integer */
 521             rt               = r20*vftabscale;
 522             vfitab           = rt;
 523             vfeps            = rt-vfitab;
 524             vfitab           = 1*4*vfitab;
 525
 526             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 527             Y                = vftab[vfitab];
 528             F                = vftab[vfitab+1];
 529             Geps             = vfeps*vftab[vfitab+2];
 530             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 531             Fp               = F+Geps+Heps2;
 532             VV               = Y+vfeps*Fp;
 533             velec            = qq20*VV;
 534             FF               = Fp+Geps+2.0*Heps2;
 535             felec            = -qq20*FF*vftabscale*rinv20;
 536
 537             /* Update potential sums from outer loop */
 538             velecsum        += velec;
 539
 540             fscal            = felec;
 541
 542             /* Calculate temporary vectorial force */
 543             tx               = fscal*dx20;
 544             ty               = fscal*dy20;
 545             tz               = fscal*dz20;
 546
 547             /* Update vectorial force */
 548             fix2            += tx;
 549             fiy2            += ty;
 550             fiz2            += tz;
 551             f[j_coord_offset+DIM*0+XX] -= tx;
 552             f[j_coord_offset+DIM*0+YY] -= ty;
 553             f[j_coord_offset+DIM*0+ZZ] -= tz;
 554
 555             /**************************
 556              * CALCULATE INTERACTIONS *
 557              **************************/
 558
 559             r21              = rsq21*rinv21;
 560
 561             /* Calculate table index by multiplying r with table scale and truncate to integer */
 562             rt               = r21*vftabscale;
 563             vfitab           = rt;
 564             vfeps            = rt-vfitab;
 565             vfitab           = 1*4*vfitab;
 566
 567             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 568             Y                = vftab[vfitab];
 569             F                = vftab[vfitab+1];
 570             Geps             = vfeps*vftab[vfitab+2];
 571             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 572             Fp               = F+Geps+Heps2;
 573             VV               = Y+vfeps*Fp;
 574             velec            = qq21*VV;
 575             FF               = Fp+Geps+2.0*Heps2;
 576             felec            = -qq21*FF*vftabscale*rinv21;
 577
 578             /* Update potential sums from outer loop */
 579             velecsum        += velec;
 580
 581             fscal            = felec;
 582
 583             /* Calculate temporary vectorial force */
 584             tx               = fscal*dx21;
 585             ty               = fscal*dy21;
 586             tz               = fscal*dz21;
 587
 588             /* Update vectorial force */
 589             fix2            += tx;
 590             fiy2            += ty;
 591             fiz2            += tz;
 592             f[j_coord_offset+DIM*1+XX] -= tx;
 593             f[j_coord_offset+DIM*1+YY] -= ty;
 594             f[j_coord_offset+DIM*1+ZZ] -= tz;
 595
 596             /**************************
 597              * CALCULATE INTERACTIONS *
 598              **************************/
 599
 600             r22              = rsq22*rinv22;
 601
 602             /* Calculate table index by multiplying r with table scale and truncate to integer */
 603             rt               = r22*vftabscale;
 604             vfitab           = rt;
 605             vfeps            = rt-vfitab;
 606             vfitab           = 1*4*vfitab;
 607
 608             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 609             Y                = vftab[vfitab];
 610             F                = vftab[vfitab+1];
 611             Geps             = vfeps*vftab[vfitab+2];
 612             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 613             Fp               = F+Geps+Heps2;
 614             VV               = Y+vfeps*Fp;
 615             velec            = qq22*VV;
 616             FF               = Fp+Geps+2.0*Heps2;
 617             felec            = -qq22*FF*vftabscale*rinv22;
 618
 619             /* Update potential sums from outer loop */
 620             velecsum        += velec;
 621
 622             fscal            = felec;
 623
 624             /* Calculate temporary vectorial force */
 625             tx               = fscal*dx22;
 626             ty               = fscal*dy22;
 627             tz               = fscal*dz22;
 628
 629             /* Update vectorial force */
 630             fix2            += tx;
 631             fiy2            += ty;
 632             fiz2            += tz;
 633             f[j_coord_offset+DIM*2+XX] -= tx;
 634             f[j_coord_offset+DIM*2+YY] -= ty;
 635             f[j_coord_offset+DIM*2+ZZ] -= tz;
 636
 637             /* Inner loop uses 382 flops */
 638         }
 639         /* End of innermost loop */
 640
 641         tx = ty = tz = 0;
 642         f[i_coord_offset+DIM*0+XX] += fix0;
 643         f[i_coord_offset+DIM*0+YY] += fiy0;
 644         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 645         tx                         += fix0;
 646         ty                         += fiy0;
 647         tz                         += fiz0;
 648         f[i_coord_offset+DIM*1+XX] += fix1;
 649         f[i_coord_offset+DIM*1+YY] += fiy1;
 650         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 651         tx                         += fix1;
 652         ty                         += fiy1;
 653         tz                         += fiz1;
 654         f[i_coord_offset+DIM*2+XX] += fix2;
 655         f[i_coord_offset+DIM*2+YY] += fiy2;
 656         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 657         tx                         += fix2;
 658         ty                         += fiy2;
 659         tz                         += fiz2;
 660         fshift[i_shift_offset+XX]  += tx;
 661         fshift[i_shift_offset+YY]  += ty;
 662         fshift[i_shift_offset+ZZ]  += tz;
 663
 664         ggid                        = gid[iidx];
 665         /* Update potential energies */
 666         kernel_data->energygrp_elec[ggid] += velecsum;
 667         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 668
 669         /* Increment number of inner iterations */
 670         inneriter                  += j_index_end - j_index_start;
 671
 672         /* Outer loop uses 32 flops */
 673     }
 674
 675     /* Increment number of outer iterations */
 676     outeriter        += nri;
 677
 678     /* Update outer/inner flops */
 679
 680     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*32 + inneriter*382);
 681 }
 682 /*
 683  * Gromacs nonbonded kernel:   nb_kernel_ElecCSTab_VdwLJ_GeomW3W3_F_c
 684  * Electrostatics interaction: CubicSplineTable
 685  * VdW interaction:            LennardJones
 686  * Geometry:                   Water3-Water3
 687  * Calculate force/pot:        Force
 688  */
 689 void
 690 nb_kernel_ElecCSTab_VdwLJ_GeomW3W3_F_c
 691                     (t_nblist                    * gmx_restrict       nlist,
 692                      rvec                        * gmx_restrict          xx,
 693                      rvec                        * gmx_restrict          ff,
 694                      t_forcerec                  * gmx_restrict          fr,
 695                      t_mdatoms                   * gmx_restrict     mdatoms,
 696                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 697                      t_nrnb                      * gmx_restrict        nrnb)
 698 {
 699     int              i_shift_offset,i_coord_offset,j_coord_offset;
 700     int              j_index_start,j_index_end;
 701     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 702     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 703     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 704     real             *shiftvec,*fshift,*x,*f;
 705     int              vdwioffset0;
 706     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 707     int              vdwioffset1;
 708     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 709     int              vdwioffset2;
 710     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 711     int              vdwjidx0;
 712     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 713     int              vdwjidx1;
 714     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
 715     int              vdwjidx2;
 716     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
 717     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 718     real             dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01,cexp1_01,cexp2_01;
 719     real             dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02,cexp1_02,cexp2_02;
 720     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
 721     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
 722     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
 723     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
 724     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
 725     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
 726     real             velec,felec,velecsum,facel,crf,krf,krf2;
 727     real             *charge;
 728     int              nvdwtype;
 729     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 730     int              *vdwtype;
 731     real             *vdwparam;
 732     int              vfitab;
 733     real             rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF;
 734     real             *vftab;
 735
 736     x                = xx[0];
 737     f                = ff[0];
 738
 739     nri              = nlist->nri;
 740     iinr             = nlist->iinr;
 741     jindex           = nlist->jindex;
 742     jjnr             = nlist->jjnr;
 743     shiftidx         = nlist->shift;
 744     gid              = nlist->gid;
 745     shiftvec         = fr->shift_vec[0];
 746     fshift           = fr->fshift[0];
 747     facel            = fr->epsfac;
 748     charge           = mdatoms->chargeA;
 749     nvdwtype         = fr->ntype;
 750     vdwparam         = fr->nbfp;
 751     vdwtype          = mdatoms->typeA;
 752
 753     vftab            = kernel_data->table_elec->data;
 754     vftabscale       = kernel_data->table_elec->scale;
 755
 756     /* Setup water-specific parameters */
 757     inr              = nlist->iinr[0];
 758     iq0              = facel*charge[inr+0];
 759     iq1              = facel*charge[inr+1];
 760     iq2              = facel*charge[inr+2];
 761     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 762
 763     jq0              = charge[inr+0];
 764     jq1              = charge[inr+1];
 765     jq2              = charge[inr+2];
 766     vdwjidx0         = 2*vdwtype[inr+0];
 767     qq00             = iq0*jq0;
 768     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 769     c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 770     qq01             = iq0*jq1;
 771     qq02             = iq0*jq2;
 772     qq10             = iq1*jq0;
 773     qq11             = iq1*jq1;
 774     qq12             = iq1*jq2;
 775     qq20             = iq2*jq0;
 776     qq21             = iq2*jq1;
 777     qq22             = iq2*jq2;
 778
 779     outeriter        = 0;
 780     inneriter        = 0;
 781
 782     /* Start outer loop over neighborlists */
 783     for(iidx=0; iidx<nri; iidx++)
 784     {
 785         /* Load shift vector for this list */
 786         i_shift_offset   = DIM*shiftidx[iidx];
 787         shX              = shiftvec[i_shift_offset+XX];
 788         shY              = shiftvec[i_shift_offset+YY];
 789         shZ              = shiftvec[i_shift_offset+ZZ];
 790
 791         /* Load limits for loop over neighbors */
 792         j_index_start    = jindex[iidx];
 793         j_index_end      = jindex[iidx+1];
 794
 795         /* Get outer coordinate index */
 796         inr              = iinr[iidx];
 797         i_coord_offset   = DIM*inr;
 798
 799         /* Load i particle coords and add shift vector */
 800         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 801         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 802         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 803         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 804         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 805         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 806         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 807         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 808         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 809
 810         fix0             = 0.0;
 811         fiy0             = 0.0;
 812         fiz0             = 0.0;
 813         fix1             = 0.0;
 814         fiy1             = 0.0;
 815         fiz1             = 0.0;
 816         fix2             = 0.0;
 817         fiy2             = 0.0;
 818         fiz2             = 0.0;
 819
 820         /* Start inner kernel loop */
 821         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 822         {
 823             /* Get j neighbor index, and coordinate index */
 824             jnr              = jjnr[jidx];
 825             j_coord_offset   = DIM*jnr;
 826
 827             /* load j atom coordinates */
 828             jx0              = x[j_coord_offset+DIM*0+XX];
 829             jy0              = x[j_coord_offset+DIM*0+YY];
 830             jz0              = x[j_coord_offset+DIM*0+ZZ];
 831             jx1              = x[j_coord_offset+DIM*1+XX];
 832             jy1              = x[j_coord_offset+DIM*1+YY];
 833             jz1              = x[j_coord_offset+DIM*1+ZZ];
 834             jx2              = x[j_coord_offset+DIM*2+XX];
 835             jy2              = x[j_coord_offset+DIM*2+YY];
 836             jz2              = x[j_coord_offset+DIM*2+ZZ];
 837
 838             /* Calculate displacement vector */
 839             dx00             = ix0 - jx0;
 840             dy00             = iy0 - jy0;
 841             dz00             = iz0 - jz0;
 842             dx01             = ix0 - jx1;
 843             dy01             = iy0 - jy1;
 844             dz01             = iz0 - jz1;
 845             dx02             = ix0 - jx2;
 846             dy02             = iy0 - jy2;
 847             dz02             = iz0 - jz2;
 848             dx10             = ix1 - jx0;
 849             dy10             = iy1 - jy0;
 850             dz10             = iz1 - jz0;
 851             dx11             = ix1 - jx1;
 852             dy11             = iy1 - jy1;
 853             dz11             = iz1 - jz1;
 854             dx12             = ix1 - jx2;
 855             dy12             = iy1 - jy2;
 856             dz12             = iz1 - jz2;
 857             dx20             = ix2 - jx0;
 858             dy20             = iy2 - jy0;
 859             dz20             = iz2 - jz0;
 860             dx21             = ix2 - jx1;
 861             dy21             = iy2 - jy1;
 862             dz21             = iz2 - jz1;
 863             dx22             = ix2 - jx2;
 864             dy22             = iy2 - jy2;
 865             dz22             = iz2 - jz2;
 866
 867             /* Calculate squared distance and things based on it */
 868             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 869             rsq01            = dx01*dx01+dy01*dy01+dz01*dz01;
 870             rsq02            = dx02*dx02+dy02*dy02+dz02*dz02;
 871             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 872             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 873             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 874             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 875             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 876             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 877
 878             rinv00           = gmx_invsqrt(rsq00);
 879             rinv01           = gmx_invsqrt(rsq01);
 880             rinv02           = gmx_invsqrt(rsq02);
 881             rinv10           = gmx_invsqrt(rsq10);
 882             rinv11           = gmx_invsqrt(rsq11);
 883             rinv12           = gmx_invsqrt(rsq12);
 884             rinv20           = gmx_invsqrt(rsq20);
 885             rinv21           = gmx_invsqrt(rsq21);
 886             rinv22           = gmx_invsqrt(rsq22);
 887
 888             rinvsq00         = rinv00*rinv00;
 889
 890             /**************************
 891              * CALCULATE INTERACTIONS *
 892              **************************/
 893
 894             r00              = rsq00*rinv00;
 895
 896             /* Calculate table index by multiplying r with table scale and truncate to integer */
 897             rt               = r00*vftabscale;
 898             vfitab           = rt;
 899             vfeps            = rt-vfitab;
 900             vfitab           = 1*4*vfitab;
 901
 902             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 903             F                = vftab[vfitab+1];
 904             Geps             = vfeps*vftab[vfitab+2];
 905             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 906             Fp               = F+Geps+Heps2;
 907             FF               = Fp+Geps+2.0*Heps2;
 908             felec            = -qq00*FF*vftabscale*rinv00;
 909
 910             /* LENNARD-JONES DISPERSION/REPULSION */
 911
 912             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 913             fvdw             = (c12_00*rinvsix-c6_00)*rinvsix*rinvsq00;
 914
 915             fscal            = felec+fvdw;
 916
 917             /* Calculate temporary vectorial force */
 918             tx               = fscal*dx00;
 919             ty               = fscal*dy00;
 920             tz               = fscal*dz00;
 921
 922             /* Update vectorial force */
 923             fix0            += tx;
 924             fiy0            += ty;
 925             fiz0            += tz;
 926             f[j_coord_offset+DIM*0+XX] -= tx;
 927             f[j_coord_offset+DIM*0+YY] -= ty;
 928             f[j_coord_offset+DIM*0+ZZ] -= tz;
 929
 930             /**************************
 931              * CALCULATE INTERACTIONS *
 932              **************************/
 933
 934             r01              = rsq01*rinv01;
 935
 936             /* Calculate table index by multiplying r with table scale and truncate to integer */
 937             rt               = r01*vftabscale;
 938             vfitab           = rt;
 939             vfeps            = rt-vfitab;
 940             vfitab           = 1*4*vfitab;
 941
 942             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 943             F                = vftab[vfitab+1];
 944             Geps             = vfeps*vftab[vfitab+2];
 945             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 946             Fp               = F+Geps+Heps2;
 947             FF               = Fp+Geps+2.0*Heps2;
 948             felec            = -qq01*FF*vftabscale*rinv01;
 949
 950             fscal            = felec;
 951
 952             /* Calculate temporary vectorial force */
 953             tx               = fscal*dx01;
 954             ty               = fscal*dy01;
 955             tz               = fscal*dz01;
 956
 957             /* Update vectorial force */
 958             fix0            += tx;
 959             fiy0            += ty;
 960             fiz0            += tz;
 961             f[j_coord_offset+DIM*1+XX] -= tx;
 962             f[j_coord_offset+DIM*1+YY] -= ty;
 963             f[j_coord_offset+DIM*1+ZZ] -= tz;
 964
 965             /**************************
 966              * CALCULATE INTERACTIONS *
 967              **************************/
 968
 969             r02              = rsq02*rinv02;
 970
 971             /* Calculate table index by multiplying r with table scale and truncate to integer */
 972             rt               = r02*vftabscale;
 973             vfitab           = rt;
 974             vfeps            = rt-vfitab;
 975             vfitab           = 1*4*vfitab;
 976
 977             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 978             F                = vftab[vfitab+1];
 979             Geps             = vfeps*vftab[vfitab+2];
 980             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 981             Fp               = F+Geps+Heps2;
 982             FF               = Fp+Geps+2.0*Heps2;
 983             felec            = -qq02*FF*vftabscale*rinv02;
 984
 985             fscal            = felec;
 986
 987             /* Calculate temporary vectorial force */
 988             tx               = fscal*dx02;
 989             ty               = fscal*dy02;
 990             tz               = fscal*dz02;
 991
 992             /* Update vectorial force */
 993             fix0            += tx;
 994             fiy0            += ty;
 995             fiz0            += tz;
 996             f[j_coord_offset+DIM*2+XX] -= tx;
 997             f[j_coord_offset+DIM*2+YY] -= ty;
 998             f[j_coord_offset+DIM*2+ZZ] -= tz;
 999
1000             /**************************
1001              * CALCULATE INTERACTIONS *
1002              **************************/
1003
1004             r10              = rsq10*rinv10;
1005
1006             /* Calculate table index by multiplying r with table scale and truncate to integer */
1007             rt               = r10*vftabscale;
1008             vfitab           = rt;
1009             vfeps            = rt-vfitab;
1010             vfitab           = 1*4*vfitab;
1011
1012             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1013             F                = vftab[vfitab+1];
1014             Geps             = vfeps*vftab[vfitab+2];
1015             Heps2            = vfeps*vfeps*vftab[vfitab+3];
1016             Fp               = F+Geps+Heps2;
1017             FF               = Fp+Geps+2.0*Heps2;
1018             felec            = -qq10*FF*vftabscale*rinv10;
1019
1020             fscal            = felec;
1021
1022             /* Calculate temporary vectorial force */
1023             tx               = fscal*dx10;
1024             ty               = fscal*dy10;
1025             tz               = fscal*dz10;
1026
1027             /* Update vectorial force */
1028             fix1            += tx;
1029             fiy1            += ty;
1030             fiz1            += tz;
1031             f[j_coord_offset+DIM*0+XX] -= tx;
1032             f[j_coord_offset+DIM*0+YY] -= ty;
1033             f[j_coord_offset+DIM*0+ZZ] -= tz;
1034
1035             /**************************
1036              * CALCULATE INTERACTIONS *
1037              **************************/
1038
1039             r11              = rsq11*rinv11;
1040
1041             /* Calculate table index by multiplying r with table scale and truncate to integer */
1042             rt               = r11*vftabscale;
1043             vfitab           = rt;
1044             vfeps            = rt-vfitab;
1045             vfitab           = 1*4*vfitab;
1046
1047             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1048             F                = vftab[vfitab+1];
1049             Geps             = vfeps*vftab[vfitab+2];
1050             Heps2            = vfeps*vfeps*vftab[vfitab+3];
1051             Fp               = F+Geps+Heps2;
1052             FF               = Fp+Geps+2.0*Heps2;
1053             felec            = -qq11*FF*vftabscale*rinv11;
1054
1055             fscal            = felec;
1056
1057             /* Calculate temporary vectorial force */
1058             tx               = fscal*dx11;
1059             ty               = fscal*dy11;
1060             tz               = fscal*dz11;
1061
1062             /* Update vectorial force */
1063             fix1            += tx;
1064             fiy1            += ty;
1065             fiz1            += tz;
1066             f[j_coord_offset+DIM*1+XX] -= tx;
1067             f[j_coord_offset+DIM*1+YY] -= ty;
1068             f[j_coord_offset+DIM*1+ZZ] -= tz;
1069
1070             /**************************
1071              * CALCULATE INTERACTIONS *
1072              **************************/
1073
1074             r12              = rsq12*rinv12;
1075
1076             /* Calculate table index by multiplying r with table scale and truncate to integer */
1077             rt               = r12*vftabscale;
1078             vfitab           = rt;
1079             vfeps            = rt-vfitab;
1080             vfitab           = 1*4*vfitab;
1081
1082             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1083             F                = vftab[vfitab+1];
1084             Geps             = vfeps*vftab[vfitab+2];
1085             Heps2            = vfeps*vfeps*vftab[vfitab+3];
1086             Fp               = F+Geps+Heps2;
1087             FF               = Fp+Geps+2.0*Heps2;
1088             felec            = -qq12*FF*vftabscale*rinv12;
1089
1090             fscal            = felec;
1091
1092             /* Calculate temporary vectorial force */
1093             tx               = fscal*dx12;
1094             ty               = fscal*dy12;
1095             tz               = fscal*dz12;
1096
1097             /* Update vectorial force */
1098             fix1            += tx;
1099             fiy1            += ty;
1100             fiz1            += tz;
1101             f[j_coord_offset+DIM*2+XX] -= tx;
1102             f[j_coord_offset+DIM*2+YY] -= ty;
1103             f[j_coord_offset+DIM*2+ZZ] -= tz;
1104
1105             /**************************
1106              * CALCULATE INTERACTIONS *
1107              **************************/
1108
1109             r20              = rsq20*rinv20;
1110
1111             /* Calculate table index by multiplying r with table scale and truncate to integer */
1112             rt               = r20*vftabscale;
1113             vfitab           = rt;
1114             vfeps            = rt-vfitab;
1115             vfitab           = 1*4*vfitab;
1116
1117             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1118             F                = vftab[vfitab+1];
1119             Geps             = vfeps*vftab[vfitab+2];
1120             Heps2            = vfeps*vfeps*vftab[vfitab+3];
1121             Fp               = F+Geps+Heps2;
1122             FF               = Fp+Geps+2.0*Heps2;
1123             felec            = -qq20*FF*vftabscale*rinv20;
1124
1125             fscal            = felec;
1126
1127             /* Calculate temporary vectorial force */
1128             tx               = fscal*dx20;
1129             ty               = fscal*dy20;
1130             tz               = fscal*dz20;
1131
1132             /* Update vectorial force */
1133             fix2            += tx;
1134             fiy2            += ty;
1135             fiz2            += tz;
1136             f[j_coord_offset+DIM*0+XX] -= tx;
1137             f[j_coord_offset+DIM*0+YY] -= ty;
1138             f[j_coord_offset+DIM*0+ZZ] -= tz;
1139
1140             /**************************
1141              * CALCULATE INTERACTIONS *
1142              **************************/
1143
1144             r21              = rsq21*rinv21;
1145
1146             /* Calculate table index by multiplying r with table scale and truncate to integer */
1147             rt               = r21*vftabscale;
1148             vfitab           = rt;
1149             vfeps            = rt-vfitab;
1150             vfitab           = 1*4*vfitab;
1151
1152             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1153             F                = vftab[vfitab+1];
1154             Geps             = vfeps*vftab[vfitab+2];
1155             Heps2            = vfeps*vfeps*vftab[vfitab+3];
1156             Fp               = F+Geps+Heps2;
1157             FF               = Fp+Geps+2.0*Heps2;
1158             felec            = -qq21*FF*vftabscale*rinv21;
1159
1160             fscal            = felec;
1161
1162             /* Calculate temporary vectorial force */
1163             tx               = fscal*dx21;
1164             ty               = fscal*dy21;
1165             tz               = fscal*dz21;
1166
1167             /* Update vectorial force */
1168             fix2            += tx;
1169             fiy2            += ty;
1170             fiz2            += tz;
1171             f[j_coord_offset+DIM*1+XX] -= tx;
1172             f[j_coord_offset+DIM*1+YY] -= ty;
1173             f[j_coord_offset+DIM*1+ZZ] -= tz;
1174
1175             /**************************
1176              * CALCULATE INTERACTIONS *
1177              **************************/
1178
1179             r22              = rsq22*rinv22;
1180
1181             /* Calculate table index by multiplying r with table scale and truncate to integer */
1182             rt               = r22*vftabscale;
1183             vfitab           = rt;
1184             vfeps            = rt-vfitab;
1185             vfitab           = 1*4*vfitab;
1186
1187             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1188             F                = vftab[vfitab+1];
1189             Geps             = vfeps*vftab[vfitab+2];
1190             Heps2            = vfeps*vfeps*vftab[vfitab+3];
1191             Fp               = F+Geps+Heps2;
1192             FF               = Fp+Geps+2.0*Heps2;
1193             felec            = -qq22*FF*vftabscale*rinv22;
1194
1195             fscal            = felec;
1196
1197             /* Calculate temporary vectorial force */
1198             tx               = fscal*dx22;
1199             ty               = fscal*dy22;
1200             tz               = fscal*dz22;
1201
1202             /* Update vectorial force */
1203             fix2            += tx;
1204             fiy2            += ty;
1205             fiz2            += tz;
1206             f[j_coord_offset+DIM*2+XX] -= tx;
1207             f[j_coord_offset+DIM*2+YY] -= ty;
1208             f[j_coord_offset+DIM*2+ZZ] -= tz;
1209
1210             /* Inner loop uses 341 flops */
1211         }
1212         /* End of innermost loop */
1213
1214         tx = ty = tz = 0;
1215         f[i_coord_offset+DIM*0+XX] += fix0;
1216         f[i_coord_offset+DIM*0+YY] += fiy0;
1217         f[i_coord_offset+DIM*0+ZZ] += fiz0;
1218         tx                         += fix0;
1219         ty                         += fiy0;
1220         tz                         += fiz0;
1221         f[i_coord_offset+DIM*1+XX] += fix1;
1222         f[i_coord_offset+DIM*1+YY] += fiy1;
1223         f[i_coord_offset+DIM*1+ZZ] += fiz1;
1224         tx                         += fix1;
1225         ty                         += fiy1;
1226         tz                         += fiz1;
1227         f[i_coord_offset+DIM*2+XX] += fix2;
1228         f[i_coord_offset+DIM*2+YY] += fiy2;
1229         f[i_coord_offset+DIM*2+ZZ] += fiz2;
1230         tx                         += fix2;
1231         ty                         += fiy2;
1232         tz                         += fiz2;
1233         fshift[i_shift_offset+XX]  += tx;
1234         fshift[i_shift_offset+YY]  += ty;
1235         fshift[i_shift_offset+ZZ]  += tz;
1236
1237         /* Increment number of inner iterations */
1238         inneriter                  += j_index_end - j_index_start;
1239
1240         /* Outer loop uses 30 flops */
1241     }
1242
1243     /* Increment number of outer iterations */
1244     outeriter        += nri;
1245
1246     /* Update outer/inner flops */
1247
1248     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*30 + inneriter*341);
1249 }