src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecCSTab_VdwCSTab_GeomW3W3_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_ElecCSTab_VdwCSTab_GeomW3W3_VF_c
  35  * Electrostatics interaction: CubicSplineTable
  36  * VdW interaction:            CubicSplineTable
  37  * Geometry:                   Water3-Water3
  38  * Calculate force/pot:        PotentialAndForce
  39  */
  40 void
  41 nb_kernel_ElecCSTab_VdwCSTab_GeomW3W3_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     int              vdwjidx1;
  65     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  66     int              vdwjidx2;
  67     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  68     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
  69     real             dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01,cexp1_01,cexp2_01;
  70     real             dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02,cexp1_02,cexp2_02;
  71     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
  72     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
  73     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
  74     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
  75     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
  76     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
  77     real             velec,felec,velecsum,facel,crf,krf,krf2;
  78     real             *charge;
  79     int              nvdwtype;
  80     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
  81     int              *vdwtype;
  82     real             *vdwparam;
  83     int              vfitab;
  84     real             rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF;
  85     real             *vftab;
  86
  87     x                = xx[0];
  88     f                = ff[0];
  89
  90     nri              = nlist->nri;
  91     iinr             = nlist->iinr;
  92     jindex           = nlist->jindex;
  93     jjnr             = nlist->jjnr;
  94     shiftidx         = nlist->shift;
  95     gid              = nlist->gid;
  96     shiftvec         = fr->shift_vec[0];
  97     fshift           = fr->fshift[0];
  98     facel            = fr->epsfac;
  99     charge           = mdatoms->chargeA;
 100     nvdwtype         = fr->ntype;
 101     vdwparam         = fr->nbfp;
 102     vdwtype          = mdatoms->typeA;
 103
 104     vftab            = kernel_data->table_elec_vdw->data;
 105     vftabscale       = kernel_data->table_elec_vdw->scale;
 106
 107     /* Setup water-specific parameters */
 108     inr              = nlist->iinr[0];
 109     iq0              = facel*charge[inr+0];
 110     iq1              = facel*charge[inr+1];
 111     iq2              = facel*charge[inr+2];
 112     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 113
 114     jq0              = charge[inr+0];
 115     jq1              = charge[inr+1];
 116     jq2              = charge[inr+2];
 117     vdwjidx0         = 2*vdwtype[inr+0];
 118     qq00             = iq0*jq0;
 119     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 120     c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 121     qq01             = iq0*jq1;
 122     qq02             = iq0*jq2;
 123     qq10             = iq1*jq0;
 124     qq11             = iq1*jq1;
 125     qq12             = iq1*jq2;
 126     qq20             = iq2*jq0;
 127     qq21             = iq2*jq1;
 128     qq22             = iq2*jq2;
 129
 130     outeriter        = 0;
 131     inneriter        = 0;
 132
 133     /* Start outer loop over neighborlists */
 134     for(iidx=0; iidx<nri; iidx++)
 135     {
 136         /* Load shift vector for this list */
 137         i_shift_offset   = DIM*shiftidx[iidx];
 138         shX              = shiftvec[i_shift_offset+XX];
 139         shY              = shiftvec[i_shift_offset+YY];
 140         shZ              = shiftvec[i_shift_offset+ZZ];
 141
 142         /* Load limits for loop over neighbors */
 143         j_index_start    = jindex[iidx];
 144         j_index_end      = jindex[iidx+1];
 145
 146         /* Get outer coordinate index */
 147         inr              = iinr[iidx];
 148         i_coord_offset   = DIM*inr;
 149
 150         /* Load i particle coords and add shift vector */
 151         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 152         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 153         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 154         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 155         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 156         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 157         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 158         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 159         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 160
 161         fix0             = 0.0;
 162         fiy0             = 0.0;
 163         fiz0             = 0.0;
 164         fix1             = 0.0;
 165         fiy1             = 0.0;
 166         fiz1             = 0.0;
 167         fix2             = 0.0;
 168         fiy2             = 0.0;
 169         fiz2             = 0.0;
 170
 171         /* Reset potential sums */
 172         velecsum         = 0.0;
 173         vvdwsum          = 0.0;
 174
 175         /* Start inner kernel loop */
 176         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 177         {
 178             /* Get j neighbor index, and coordinate index */
 179             jnr              = jjnr[jidx];
 180             j_coord_offset   = DIM*jnr;
 181
 182             /* load j atom coordinates */
 183             jx0              = x[j_coord_offset+DIM*0+XX];
 184             jy0              = x[j_coord_offset+DIM*0+YY];
 185             jz0              = x[j_coord_offset+DIM*0+ZZ];
 186             jx1              = x[j_coord_offset+DIM*1+XX];
 187             jy1              = x[j_coord_offset+DIM*1+YY];
 188             jz1              = x[j_coord_offset+DIM*1+ZZ];
 189             jx2              = x[j_coord_offset+DIM*2+XX];
 190             jy2              = x[j_coord_offset+DIM*2+YY];
 191             jz2              = x[j_coord_offset+DIM*2+ZZ];
 192
 193             /* Calculate displacement vector */
 194             dx00             = ix0 - jx0;
 195             dy00             = iy0 - jy0;
 196             dz00             = iz0 - jz0;
 197             dx01             = ix0 - jx1;
 198             dy01             = iy0 - jy1;
 199             dz01             = iz0 - jz1;
 200             dx02             = ix0 - jx2;
 201             dy02             = iy0 - jy2;
 202             dz02             = iz0 - jz2;
 203             dx10             = ix1 - jx0;
 204             dy10             = iy1 - jy0;
 205             dz10             = iz1 - jz0;
 206             dx11             = ix1 - jx1;
 207             dy11             = iy1 - jy1;
 208             dz11             = iz1 - jz1;
 209             dx12             = ix1 - jx2;
 210             dy12             = iy1 - jy2;
 211             dz12             = iz1 - jz2;
 212             dx20             = ix2 - jx0;
 213             dy20             = iy2 - jy0;
 214             dz20             = iz2 - jz0;
 215             dx21             = ix2 - jx1;
 216             dy21             = iy2 - jy1;
 217             dz21             = iz2 - jz1;
 218             dx22             = ix2 - jx2;
 219             dy22             = iy2 - jy2;
 220             dz22             = iz2 - jz2;
 221
 222             /* Calculate squared distance and things based on it */
 223             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 224             rsq01            = dx01*dx01+dy01*dy01+dz01*dz01;
 225             rsq02            = dx02*dx02+dy02*dy02+dz02*dz02;
 226             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 227             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 228             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 229             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 230             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 231             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 232
 233             rinv00           = gmx_invsqrt(rsq00);
 234             rinv01           = gmx_invsqrt(rsq01);
 235             rinv02           = gmx_invsqrt(rsq02);
 236             rinv10           = gmx_invsqrt(rsq10);
 237             rinv11           = gmx_invsqrt(rsq11);
 238             rinv12           = gmx_invsqrt(rsq12);
 239             rinv20           = gmx_invsqrt(rsq20);
 240             rinv21           = gmx_invsqrt(rsq21);
 241             rinv22           = gmx_invsqrt(rsq22);
 242
 243             /**************************
 244              * CALCULATE INTERACTIONS *
 245              **************************/
 246
 247             r00              = rsq00*rinv00;
 248
 249             /* Calculate table index by multiplying r with table scale and truncate to integer */
 250             rt               = r00*vftabscale;
 251             vfitab           = rt;
 252             vfeps            = rt-vfitab;
 253             vfitab           = 3*4*vfitab;
 254
 255             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 256             Y                = vftab[vfitab];
 257             F                = vftab[vfitab+1];
 258             Geps             = vfeps*vftab[vfitab+2];
 259             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 260             Fp               = F+Geps+Heps2;
 261             VV               = Y+vfeps*Fp;
 262             velec            = qq00*VV;
 263             FF               = Fp+Geps+2.0*Heps2;
 264             felec            = -qq00*FF*vftabscale*rinv00;
 265
 266             /* CUBIC SPLINE TABLE DISPERSION */
 267             vfitab          += 4;
 268             Y                = vftab[vfitab];
 269             F                = vftab[vfitab+1];
 270             Geps             = vfeps*vftab[vfitab+2];
 271             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 272             Fp               = F+Geps+Heps2;
 273             VV               = Y+vfeps*Fp;
 274             vvdw6            = c6_00*VV;
 275             FF               = Fp+Geps+2.0*Heps2;
 276             fvdw6            = c6_00*FF;
 277
 278             /* CUBIC SPLINE TABLE REPULSION */
 279             Y                = vftab[vfitab+4];
 280             F                = vftab[vfitab+5];
 281             Geps             = vfeps*vftab[vfitab+6];
 282             Heps2            = vfeps*vfeps*vftab[vfitab+7];
 283             Fp               = F+Geps+Heps2;
 284             VV               = Y+vfeps*Fp;
 285             vvdw12           = c12_00*VV;
 286             FF               = Fp+Geps+2.0*Heps2;
 287             fvdw12           = c12_00*FF;
 288             vvdw             = vvdw12+vvdw6;
 289             fvdw             = -(fvdw6+fvdw12)*vftabscale*rinv00;
 290
 291             /* Update potential sums from outer loop */
 292             velecsum        += velec;
 293             vvdwsum         += vvdw;
 294
 295             fscal            = felec+fvdw;
 296
 297             /* Calculate temporary vectorial force */
 298             tx               = fscal*dx00;
 299             ty               = fscal*dy00;
 300             tz               = fscal*dz00;
 301
 302             /* Update vectorial force */
 303             fix0            += tx;
 304             fiy0            += ty;
 305             fiz0            += tz;
 306             f[j_coord_offset+DIM*0+XX] -= tx;
 307             f[j_coord_offset+DIM*0+YY] -= ty;
 308             f[j_coord_offset+DIM*0+ZZ] -= tz;
 309
 310             /**************************
 311              * CALCULATE INTERACTIONS *
 312              **************************/
 313
 314             r01              = rsq01*rinv01;
 315
 316             /* Calculate table index by multiplying r with table scale and truncate to integer */
 317             rt               = r01*vftabscale;
 318             vfitab           = rt;
 319             vfeps            = rt-vfitab;
 320             vfitab           = 3*4*vfitab;
 321
 322             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 323             Y                = vftab[vfitab];
 324             F                = vftab[vfitab+1];
 325             Geps             = vfeps*vftab[vfitab+2];
 326             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 327             Fp               = F+Geps+Heps2;
 328             VV               = Y+vfeps*Fp;
 329             velec            = qq01*VV;
 330             FF               = Fp+Geps+2.0*Heps2;
 331             felec            = -qq01*FF*vftabscale*rinv01;
 332
 333             /* Update potential sums from outer loop */
 334             velecsum        += velec;
 335
 336             fscal            = felec;
 337
 338             /* Calculate temporary vectorial force */
 339             tx               = fscal*dx01;
 340             ty               = fscal*dy01;
 341             tz               = fscal*dz01;
 342
 343             /* Update vectorial force */
 344             fix0            += tx;
 345             fiy0            += ty;
 346             fiz0            += tz;
 347             f[j_coord_offset+DIM*1+XX] -= tx;
 348             f[j_coord_offset+DIM*1+YY] -= ty;
 349             f[j_coord_offset+DIM*1+ZZ] -= tz;
 350
 351             /**************************
 352              * CALCULATE INTERACTIONS *
 353              **************************/
 354
 355             r02              = rsq02*rinv02;
 356
 357             /* Calculate table index by multiplying r with table scale and truncate to integer */
 358             rt               = r02*vftabscale;
 359             vfitab           = rt;
 360             vfeps            = rt-vfitab;
 361             vfitab           = 3*4*vfitab;
 362
 363             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 364             Y                = vftab[vfitab];
 365             F                = vftab[vfitab+1];
 366             Geps             = vfeps*vftab[vfitab+2];
 367             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 368             Fp               = F+Geps+Heps2;
 369             VV               = Y+vfeps*Fp;
 370             velec            = qq02*VV;
 371             FF               = Fp+Geps+2.0*Heps2;
 372             felec            = -qq02*FF*vftabscale*rinv02;
 373
 374             /* Update potential sums from outer loop */
 375             velecsum        += velec;
 376
 377             fscal            = felec;
 378
 379             /* Calculate temporary vectorial force */
 380             tx               = fscal*dx02;
 381             ty               = fscal*dy02;
 382             tz               = fscal*dz02;
 383
 384             /* Update vectorial force */
 385             fix0            += tx;
 386             fiy0            += ty;
 387             fiz0            += tz;
 388             f[j_coord_offset+DIM*2+XX] -= tx;
 389             f[j_coord_offset+DIM*2+YY] -= ty;
 390             f[j_coord_offset+DIM*2+ZZ] -= tz;
 391
 392             /**************************
 393              * CALCULATE INTERACTIONS *
 394              **************************/
 395
 396             r10              = rsq10*rinv10;
 397
 398             /* Calculate table index by multiplying r with table scale and truncate to integer */
 399             rt               = r10*vftabscale;
 400             vfitab           = rt;
 401             vfeps            = rt-vfitab;
 402             vfitab           = 3*4*vfitab;
 403
 404             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 405             Y                = vftab[vfitab];
 406             F                = vftab[vfitab+1];
 407             Geps             = vfeps*vftab[vfitab+2];
 408             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 409             Fp               = F+Geps+Heps2;
 410             VV               = Y+vfeps*Fp;
 411             velec            = qq10*VV;
 412             FF               = Fp+Geps+2.0*Heps2;
 413             felec            = -qq10*FF*vftabscale*rinv10;
 414
 415             /* Update potential sums from outer loop */
 416             velecsum        += velec;
 417
 418             fscal            = felec;
 419
 420             /* Calculate temporary vectorial force */
 421             tx               = fscal*dx10;
 422             ty               = fscal*dy10;
 423             tz               = fscal*dz10;
 424
 425             /* Update vectorial force */
 426             fix1            += tx;
 427             fiy1            += ty;
 428             fiz1            += tz;
 429             f[j_coord_offset+DIM*0+XX] -= tx;
 430             f[j_coord_offset+DIM*0+YY] -= ty;
 431             f[j_coord_offset+DIM*0+ZZ] -= tz;
 432
 433             /**************************
 434              * CALCULATE INTERACTIONS *
 435              **************************/
 436
 437             r11              = rsq11*rinv11;
 438
 439             /* Calculate table index by multiplying r with table scale and truncate to integer */
 440             rt               = r11*vftabscale;
 441             vfitab           = rt;
 442             vfeps            = rt-vfitab;
 443             vfitab           = 3*4*vfitab;
 444
 445             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 446             Y                = vftab[vfitab];
 447             F                = vftab[vfitab+1];
 448             Geps             = vfeps*vftab[vfitab+2];
 449             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 450             Fp               = F+Geps+Heps2;
 451             VV               = Y+vfeps*Fp;
 452             velec            = qq11*VV;
 453             FF               = Fp+Geps+2.0*Heps2;
 454             felec            = -qq11*FF*vftabscale*rinv11;
 455
 456             /* Update potential sums from outer loop */
 457             velecsum        += velec;
 458
 459             fscal            = felec;
 460
 461             /* Calculate temporary vectorial force */
 462             tx               = fscal*dx11;
 463             ty               = fscal*dy11;
 464             tz               = fscal*dz11;
 465
 466             /* Update vectorial force */
 467             fix1            += tx;
 468             fiy1            += ty;
 469             fiz1            += tz;
 470             f[j_coord_offset+DIM*1+XX] -= tx;
 471             f[j_coord_offset+DIM*1+YY] -= ty;
 472             f[j_coord_offset+DIM*1+ZZ] -= tz;
 473
 474             /**************************
 475              * CALCULATE INTERACTIONS *
 476              **************************/
 477
 478             r12              = rsq12*rinv12;
 479
 480             /* Calculate table index by multiplying r with table scale and truncate to integer */
 481             rt               = r12*vftabscale;
 482             vfitab           = rt;
 483             vfeps            = rt-vfitab;
 484             vfitab           = 3*4*vfitab;
 485
 486             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 487             Y                = vftab[vfitab];
 488             F                = vftab[vfitab+1];
 489             Geps             = vfeps*vftab[vfitab+2];
 490             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 491             Fp               = F+Geps+Heps2;
 492             VV               = Y+vfeps*Fp;
 493             velec            = qq12*VV;
 494             FF               = Fp+Geps+2.0*Heps2;
 495             felec            = -qq12*FF*vftabscale*rinv12;
 496
 497             /* Update potential sums from outer loop */
 498             velecsum        += velec;
 499
 500             fscal            = felec;
 501
 502             /* Calculate temporary vectorial force */
 503             tx               = fscal*dx12;
 504             ty               = fscal*dy12;
 505             tz               = fscal*dz12;
 506
 507             /* Update vectorial force */
 508             fix1            += tx;
 509             fiy1            += ty;
 510             fiz1            += tz;
 511             f[j_coord_offset+DIM*2+XX] -= tx;
 512             f[j_coord_offset+DIM*2+YY] -= ty;
 513             f[j_coord_offset+DIM*2+ZZ] -= tz;
 514
 515             /**************************
 516              * CALCULATE INTERACTIONS *
 517              **************************/
 518
 519             r20              = rsq20*rinv20;
 520
 521             /* Calculate table index by multiplying r with table scale and truncate to integer */
 522             rt               = r20*vftabscale;
 523             vfitab           = rt;
 524             vfeps            = rt-vfitab;
 525             vfitab           = 3*4*vfitab;
 526
 527             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 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             VV               = Y+vfeps*Fp;
 534             velec            = qq20*VV;
 535             FF               = Fp+Geps+2.0*Heps2;
 536             felec            = -qq20*FF*vftabscale*rinv20;
 537
 538             /* Update potential sums from outer loop */
 539             velecsum        += velec;
 540
 541             fscal            = felec;
 542
 543             /* Calculate temporary vectorial force */
 544             tx               = fscal*dx20;
 545             ty               = fscal*dy20;
 546             tz               = fscal*dz20;
 547
 548             /* Update vectorial force */
 549             fix2            += tx;
 550             fiy2            += ty;
 551             fiz2            += tz;
 552             f[j_coord_offset+DIM*0+XX] -= tx;
 553             f[j_coord_offset+DIM*0+YY] -= ty;
 554             f[j_coord_offset+DIM*0+ZZ] -= tz;
 555
 556             /**************************
 557              * CALCULATE INTERACTIONS *
 558              **************************/
 559
 560             r21              = rsq21*rinv21;
 561
 562             /* Calculate table index by multiplying r with table scale and truncate to integer */
 563             rt               = r21*vftabscale;
 564             vfitab           = rt;
 565             vfeps            = rt-vfitab;
 566             vfitab           = 3*4*vfitab;
 567
 568             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 569             Y                = vftab[vfitab];
 570             F                = vftab[vfitab+1];
 571             Geps             = vfeps*vftab[vfitab+2];
 572             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 573             Fp               = F+Geps+Heps2;
 574             VV               = Y+vfeps*Fp;
 575             velec            = qq21*VV;
 576             FF               = Fp+Geps+2.0*Heps2;
 577             felec            = -qq21*FF*vftabscale*rinv21;
 578
 579             /* Update potential sums from outer loop */
 580             velecsum        += velec;
 581
 582             fscal            = felec;
 583
 584             /* Calculate temporary vectorial force */
 585             tx               = fscal*dx21;
 586             ty               = fscal*dy21;
 587             tz               = fscal*dz21;
 588
 589             /* Update vectorial force */
 590             fix2            += tx;
 591             fiy2            += ty;
 592             fiz2            += tz;
 593             f[j_coord_offset+DIM*1+XX] -= tx;
 594             f[j_coord_offset+DIM*1+YY] -= ty;
 595             f[j_coord_offset+DIM*1+ZZ] -= tz;
 596
 597             /**************************
 598              * CALCULATE INTERACTIONS *
 599              **************************/
 600
 601             r22              = rsq22*rinv22;
 602
 603             /* Calculate table index by multiplying r with table scale and truncate to integer */
 604             rt               = r22*vftabscale;
 605             vfitab           = rt;
 606             vfeps            = rt-vfitab;
 607             vfitab           = 3*4*vfitab;
 608
 609             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 610             Y                = vftab[vfitab];
 611             F                = vftab[vfitab+1];
 612             Geps             = vfeps*vftab[vfitab+2];
 613             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 614             Fp               = F+Geps+Heps2;
 615             VV               = Y+vfeps*Fp;
 616             velec            = qq22*VV;
 617             FF               = Fp+Geps+2.0*Heps2;
 618             felec            = -qq22*FF*vftabscale*rinv22;
 619
 620             /* Update potential sums from outer loop */
 621             velecsum        += velec;
 622
 623             fscal            = felec;
 624
 625             /* Calculate temporary vectorial force */
 626             tx               = fscal*dx22;
 627             ty               = fscal*dy22;
 628             tz               = fscal*dz22;
 629
 630             /* Update vectorial force */
 631             fix2            += tx;
 632             fiy2            += ty;
 633             fiz2            += tz;
 634             f[j_coord_offset+DIM*2+XX] -= tx;
 635             f[j_coord_offset+DIM*2+YY] -= ty;
 636             f[j_coord_offset+DIM*2+ZZ] -= tz;
 637
 638             /* Inner loop uses 400 flops */
 639         }
 640         /* End of innermost loop */
 641
 642         tx = ty = tz = 0;
 643         f[i_coord_offset+DIM*0+XX] += fix0;
 644         f[i_coord_offset+DIM*0+YY] += fiy0;
 645         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 646         tx                         += fix0;
 647         ty                         += fiy0;
 648         tz                         += fiz0;
 649         f[i_coord_offset+DIM*1+XX] += fix1;
 650         f[i_coord_offset+DIM*1+YY] += fiy1;
 651         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 652         tx                         += fix1;
 653         ty                         += fiy1;
 654         tz                         += fiz1;
 655         f[i_coord_offset+DIM*2+XX] += fix2;
 656         f[i_coord_offset+DIM*2+YY] += fiy2;
 657         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 658         tx                         += fix2;
 659         ty                         += fiy2;
 660         tz                         += fiz2;
 661         fshift[i_shift_offset+XX]  += tx;
 662         fshift[i_shift_offset+YY]  += ty;
 663         fshift[i_shift_offset+ZZ]  += tz;
 664
 665         ggid                        = gid[iidx];
 666         /* Update potential energies */
 667         kernel_data->energygrp_elec[ggid] += velecsum;
 668         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 669
 670         /* Increment number of inner iterations */
 671         inneriter                  += j_index_end - j_index_start;
 672
 673         /* Outer loop uses 32 flops */
 674     }
 675
 676     /* Increment number of outer iterations */
 677     outeriter        += nri;
 678
 679     /* Update outer/inner flops */
 680
 681     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*32 + inneriter*400);
 682 }
 683 /*
 684  * Gromacs nonbonded kernel:   nb_kernel_ElecCSTab_VdwCSTab_GeomW3W3_F_c
 685  * Electrostatics interaction: CubicSplineTable
 686  * VdW interaction:            CubicSplineTable
 687  * Geometry:                   Water3-Water3
 688  * Calculate force/pot:        Force
 689  */
 690 void
 691 nb_kernel_ElecCSTab_VdwCSTab_GeomW3W3_F_c
 692                     (t_nblist * gmx_restrict                nlist,
 693                      rvec * gmx_restrict                    xx,
 694                      rvec * gmx_restrict                    ff,
 695                      t_forcerec * gmx_restrict              fr,
 696                      t_mdatoms * gmx_restrict               mdatoms,
 697                      nb_kernel_data_t * gmx_restrict        kernel_data,
 698                      t_nrnb * gmx_restrict                  nrnb)
 699 {
 700     int              i_shift_offset,i_coord_offset,j_coord_offset;
 701     int              j_index_start,j_index_end;
 702     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 703     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 704     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 705     real             *shiftvec,*fshift,*x,*f;
 706     int              vdwioffset0;
 707     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 708     int              vdwioffset1;
 709     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 710     int              vdwioffset2;
 711     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 712     int              vdwjidx0;
 713     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 714     int              vdwjidx1;
 715     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
 716     int              vdwjidx2;
 717     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
 718     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 719     real             dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01,cexp1_01,cexp2_01;
 720     real             dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02,cexp1_02,cexp2_02;
 721     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
 722     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
 723     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
 724     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
 725     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
 726     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
 727     real             velec,felec,velecsum,facel,crf,krf,krf2;
 728     real             *charge;
 729     int              nvdwtype;
 730     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 731     int              *vdwtype;
 732     real             *vdwparam;
 733     int              vfitab;
 734     real             rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF;
 735     real             *vftab;
 736
 737     x                = xx[0];
 738     f                = ff[0];
 739
 740     nri              = nlist->nri;
 741     iinr             = nlist->iinr;
 742     jindex           = nlist->jindex;
 743     jjnr             = nlist->jjnr;
 744     shiftidx         = nlist->shift;
 745     gid              = nlist->gid;
 746     shiftvec         = fr->shift_vec[0];
 747     fshift           = fr->fshift[0];
 748     facel            = fr->epsfac;
 749     charge           = mdatoms->chargeA;
 750     nvdwtype         = fr->ntype;
 751     vdwparam         = fr->nbfp;
 752     vdwtype          = mdatoms->typeA;
 753
 754     vftab            = kernel_data->table_elec_vdw->data;
 755     vftabscale       = kernel_data->table_elec_vdw->scale;
 756
 757     /* Setup water-specific parameters */
 758     inr              = nlist->iinr[0];
 759     iq0              = facel*charge[inr+0];
 760     iq1              = facel*charge[inr+1];
 761     iq2              = facel*charge[inr+2];
 762     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 763
 764     jq0              = charge[inr+0];
 765     jq1              = charge[inr+1];
 766     jq2              = charge[inr+2];
 767     vdwjidx0         = 2*vdwtype[inr+0];
 768     qq00             = iq0*jq0;
 769     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 770     c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 771     qq01             = iq0*jq1;
 772     qq02             = iq0*jq2;
 773     qq10             = iq1*jq0;
 774     qq11             = iq1*jq1;
 775     qq12             = iq1*jq2;
 776     qq20             = iq2*jq0;
 777     qq21             = iq2*jq1;
 778     qq22             = iq2*jq2;
 779
 780     outeriter        = 0;
 781     inneriter        = 0;
 782
 783     /* Start outer loop over neighborlists */
 784     for(iidx=0; iidx<nri; iidx++)
 785     {
 786         /* Load shift vector for this list */
 787         i_shift_offset   = DIM*shiftidx[iidx];
 788         shX              = shiftvec[i_shift_offset+XX];
 789         shY              = shiftvec[i_shift_offset+YY];
 790         shZ              = shiftvec[i_shift_offset+ZZ];
 791
 792         /* Load limits for loop over neighbors */
 793         j_index_start    = jindex[iidx];
 794         j_index_end      = jindex[iidx+1];
 795
 796         /* Get outer coordinate index */
 797         inr              = iinr[iidx];
 798         i_coord_offset   = DIM*inr;
 799
 800         /* Load i particle coords and add shift vector */
 801         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 802         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 803         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 804         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 805         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 806         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 807         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 808         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 809         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 810
 811         fix0             = 0.0;
 812         fiy0             = 0.0;
 813         fiz0             = 0.0;
 814         fix1             = 0.0;
 815         fiy1             = 0.0;
 816         fiz1             = 0.0;
 817         fix2             = 0.0;
 818         fiy2             = 0.0;
 819         fiz2             = 0.0;
 820
 821         /* Start inner kernel loop */
 822         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 823         {
 824             /* Get j neighbor index, and coordinate index */
 825             jnr              = jjnr[jidx];
 826             j_coord_offset   = DIM*jnr;
 827
 828             /* load j atom coordinates */
 829             jx0              = x[j_coord_offset+DIM*0+XX];
 830             jy0              = x[j_coord_offset+DIM*0+YY];
 831             jz0              = x[j_coord_offset+DIM*0+ZZ];
 832             jx1              = x[j_coord_offset+DIM*1+XX];
 833             jy1              = x[j_coord_offset+DIM*1+YY];
 834             jz1              = x[j_coord_offset+DIM*1+ZZ];
 835             jx2              = x[j_coord_offset+DIM*2+XX];
 836             jy2              = x[j_coord_offset+DIM*2+YY];
 837             jz2              = x[j_coord_offset+DIM*2+ZZ];
 838
 839             /* Calculate displacement vector */
 840             dx00             = ix0 - jx0;
 841             dy00             = iy0 - jy0;
 842             dz00             = iz0 - jz0;
 843             dx01             = ix0 - jx1;
 844             dy01             = iy0 - jy1;
 845             dz01             = iz0 - jz1;
 846             dx02             = ix0 - jx2;
 847             dy02             = iy0 - jy2;
 848             dz02             = iz0 - jz2;
 849             dx10             = ix1 - jx0;
 850             dy10             = iy1 - jy0;
 851             dz10             = iz1 - jz0;
 852             dx11             = ix1 - jx1;
 853             dy11             = iy1 - jy1;
 854             dz11             = iz1 - jz1;
 855             dx12             = ix1 - jx2;
 856             dy12             = iy1 - jy2;
 857             dz12             = iz1 - jz2;
 858             dx20             = ix2 - jx0;
 859             dy20             = iy2 - jy0;
 860             dz20             = iz2 - jz0;
 861             dx21             = ix2 - jx1;
 862             dy21             = iy2 - jy1;
 863             dz21             = iz2 - jz1;
 864             dx22             = ix2 - jx2;
 865             dy22             = iy2 - jy2;
 866             dz22             = iz2 - jz2;
 867
 868             /* Calculate squared distance and things based on it */
 869             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 870             rsq01            = dx01*dx01+dy01*dy01+dz01*dz01;
 871             rsq02            = dx02*dx02+dy02*dy02+dz02*dz02;
 872             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 873             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 874             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 875             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 876             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 877             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 878
 879             rinv00           = gmx_invsqrt(rsq00);
 880             rinv01           = gmx_invsqrt(rsq01);
 881             rinv02           = gmx_invsqrt(rsq02);
 882             rinv10           = gmx_invsqrt(rsq10);
 883             rinv11           = gmx_invsqrt(rsq11);
 884             rinv12           = gmx_invsqrt(rsq12);
 885             rinv20           = gmx_invsqrt(rsq20);
 886             rinv21           = gmx_invsqrt(rsq21);
 887             rinv22           = gmx_invsqrt(rsq22);
 888
 889             /**************************
 890              * CALCULATE INTERACTIONS *
 891              **************************/
 892
 893             r00              = rsq00*rinv00;
 894
 895             /* Calculate table index by multiplying r with table scale and truncate to integer */
 896             rt               = r00*vftabscale;
 897             vfitab           = rt;
 898             vfeps            = rt-vfitab;
 899             vfitab           = 3*4*vfitab;
 900
 901             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 902             F                = vftab[vfitab+1];
 903             Geps             = vfeps*vftab[vfitab+2];
 904             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 905             Fp               = F+Geps+Heps2;
 906             FF               = Fp+Geps+2.0*Heps2;
 907             felec            = -qq00*FF*vftabscale*rinv00;
 908
 909             /* CUBIC SPLINE TABLE DISPERSION */
 910             vfitab          += 4;
 911             F                = vftab[vfitab+1];
 912             Geps             = vfeps*vftab[vfitab+2];
 913             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 914             Fp               = F+Geps+Heps2;
 915             FF               = Fp+Geps+2.0*Heps2;
 916             fvdw6            = c6_00*FF;
 917
 918             /* CUBIC SPLINE TABLE REPULSION */
 919             F                = vftab[vfitab+5];
 920             Geps             = vfeps*vftab[vfitab+6];
 921             Heps2            = vfeps*vfeps*vftab[vfitab+7];
 922             Fp               = F+Geps+Heps2;
 923             FF               = Fp+Geps+2.0*Heps2;
 924             fvdw12           = c12_00*FF;
 925             fvdw             = -(fvdw6+fvdw12)*vftabscale*rinv00;
 926
 927             fscal            = felec+fvdw;
 928
 929             /* Calculate temporary vectorial force */
 930             tx               = fscal*dx00;
 931             ty               = fscal*dy00;
 932             tz               = fscal*dz00;
 933
 934             /* Update vectorial force */
 935             fix0            += tx;
 936             fiy0            += ty;
 937             fiz0            += tz;
 938             f[j_coord_offset+DIM*0+XX] -= tx;
 939             f[j_coord_offset+DIM*0+YY] -= ty;
 940             f[j_coord_offset+DIM*0+ZZ] -= tz;
 941
 942             /**************************
 943              * CALCULATE INTERACTIONS *
 944              **************************/
 945
 946             r01              = rsq01*rinv01;
 947
 948             /* Calculate table index by multiplying r with table scale and truncate to integer */
 949             rt               = r01*vftabscale;
 950             vfitab           = rt;
 951             vfeps            = rt-vfitab;
 952             vfitab           = 3*4*vfitab;
 953
 954             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 955             F                = vftab[vfitab+1];
 956             Geps             = vfeps*vftab[vfitab+2];
 957             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 958             Fp               = F+Geps+Heps2;
 959             FF               = Fp+Geps+2.0*Heps2;
 960             felec            = -qq01*FF*vftabscale*rinv01;
 961
 962             fscal            = felec;
 963
 964             /* Calculate temporary vectorial force */
 965             tx               = fscal*dx01;
 966             ty               = fscal*dy01;
 967             tz               = fscal*dz01;
 968
 969             /* Update vectorial force */
 970             fix0            += tx;
 971             fiy0            += ty;
 972             fiz0            += tz;
 973             f[j_coord_offset+DIM*1+XX] -= tx;
 974             f[j_coord_offset+DIM*1+YY] -= ty;
 975             f[j_coord_offset+DIM*1+ZZ] -= tz;
 976
 977             /**************************
 978              * CALCULATE INTERACTIONS *
 979              **************************/
 980
 981             r02              = rsq02*rinv02;
 982
 983             /* Calculate table index by multiplying r with table scale and truncate to integer */
 984             rt               = r02*vftabscale;
 985             vfitab           = rt;
 986             vfeps            = rt-vfitab;
 987             vfitab           = 3*4*vfitab;
 988
 989             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 990             F                = vftab[vfitab+1];
 991             Geps             = vfeps*vftab[vfitab+2];
 992             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 993             Fp               = F+Geps+Heps2;
 994             FF               = Fp+Geps+2.0*Heps2;
 995             felec            = -qq02*FF*vftabscale*rinv02;
 996
 997             fscal            = felec;
 998
 999             /* Calculate temporary vectorial force */
1000             tx               = fscal*dx02;
1001             ty               = fscal*dy02;
1002             tz               = fscal*dz02;
1003
1004             /* Update vectorial force */
1005             fix0            += tx;
1006             fiy0            += ty;
1007             fiz0            += tz;
1008             f[j_coord_offset+DIM*2+XX] -= tx;
1009             f[j_coord_offset+DIM*2+YY] -= ty;
1010             f[j_coord_offset+DIM*2+ZZ] -= tz;
1011
1012             /**************************
1013              * CALCULATE INTERACTIONS *
1014              **************************/
1015
1016             r10              = rsq10*rinv10;
1017
1018             /* Calculate table index by multiplying r with table scale and truncate to integer */
1019             rt               = r10*vftabscale;
1020             vfitab           = rt;
1021             vfeps            = rt-vfitab;
1022             vfitab           = 3*4*vfitab;
1023
1024             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1025             F                = vftab[vfitab+1];
1026             Geps             = vfeps*vftab[vfitab+2];
1027             Heps2            = vfeps*vfeps*vftab[vfitab+3];
1028             Fp               = F+Geps+Heps2;
1029             FF               = Fp+Geps+2.0*Heps2;
1030             felec            = -qq10*FF*vftabscale*rinv10;
1031
1032             fscal            = felec;
1033
1034             /* Calculate temporary vectorial force */
1035             tx               = fscal*dx10;
1036             ty               = fscal*dy10;
1037             tz               = fscal*dz10;
1038
1039             /* Update vectorial force */
1040             fix1            += tx;
1041             fiy1            += ty;
1042             fiz1            += tz;
1043             f[j_coord_offset+DIM*0+XX] -= tx;
1044             f[j_coord_offset+DIM*0+YY] -= ty;
1045             f[j_coord_offset+DIM*0+ZZ] -= tz;
1046
1047             /**************************
1048              * CALCULATE INTERACTIONS *
1049              **************************/
1050
1051             r11              = rsq11*rinv11;
1052
1053             /* Calculate table index by multiplying r with table scale and truncate to integer */
1054             rt               = r11*vftabscale;
1055             vfitab           = rt;
1056             vfeps            = rt-vfitab;
1057             vfitab           = 3*4*vfitab;
1058
1059             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1060             F                = vftab[vfitab+1];
1061             Geps             = vfeps*vftab[vfitab+2];
1062             Heps2            = vfeps*vfeps*vftab[vfitab+3];
1063             Fp               = F+Geps+Heps2;
1064             FF               = Fp+Geps+2.0*Heps2;
1065             felec            = -qq11*FF*vftabscale*rinv11;
1066
1067             fscal            = felec;
1068
1069             /* Calculate temporary vectorial force */
1070             tx               = fscal*dx11;
1071             ty               = fscal*dy11;
1072             tz               = fscal*dz11;
1073
1074             /* Update vectorial force */
1075             fix1            += tx;
1076             fiy1            += ty;
1077             fiz1            += tz;
1078             f[j_coord_offset+DIM*1+XX] -= tx;
1079             f[j_coord_offset+DIM*1+YY] -= ty;
1080             f[j_coord_offset+DIM*1+ZZ] -= tz;
1081
1082             /**************************
1083              * CALCULATE INTERACTIONS *
1084              **************************/
1085
1086             r12              = rsq12*rinv12;
1087
1088             /* Calculate table index by multiplying r with table scale and truncate to integer */
1089             rt               = r12*vftabscale;
1090             vfitab           = rt;
1091             vfeps            = rt-vfitab;
1092             vfitab           = 3*4*vfitab;
1093
1094             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1095             F                = vftab[vfitab+1];
1096             Geps             = vfeps*vftab[vfitab+2];
1097             Heps2            = vfeps*vfeps*vftab[vfitab+3];
1098             Fp               = F+Geps+Heps2;
1099             FF               = Fp+Geps+2.0*Heps2;
1100             felec            = -qq12*FF*vftabscale*rinv12;
1101
1102             fscal            = felec;
1103
1104             /* Calculate temporary vectorial force */
1105             tx               = fscal*dx12;
1106             ty               = fscal*dy12;
1107             tz               = fscal*dz12;
1108
1109             /* Update vectorial force */
1110             fix1            += tx;
1111             fiy1            += ty;
1112             fiz1            += tz;
1113             f[j_coord_offset+DIM*2+XX] -= tx;
1114             f[j_coord_offset+DIM*2+YY] -= ty;
1115             f[j_coord_offset+DIM*2+ZZ] -= tz;
1116
1117             /**************************
1118              * CALCULATE INTERACTIONS *
1119              **************************/
1120
1121             r20              = rsq20*rinv20;
1122
1123             /* Calculate table index by multiplying r with table scale and truncate to integer */
1124             rt               = r20*vftabscale;
1125             vfitab           = rt;
1126             vfeps            = rt-vfitab;
1127             vfitab           = 3*4*vfitab;
1128
1129             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1130             F                = vftab[vfitab+1];
1131             Geps             = vfeps*vftab[vfitab+2];
1132             Heps2            = vfeps*vfeps*vftab[vfitab+3];
1133             Fp               = F+Geps+Heps2;
1134             FF               = Fp+Geps+2.0*Heps2;
1135             felec            = -qq20*FF*vftabscale*rinv20;
1136
1137             fscal            = felec;
1138
1139             /* Calculate temporary vectorial force */
1140             tx               = fscal*dx20;
1141             ty               = fscal*dy20;
1142             tz               = fscal*dz20;
1143
1144             /* Update vectorial force */
1145             fix2            += tx;
1146             fiy2            += ty;
1147             fiz2            += tz;
1148             f[j_coord_offset+DIM*0+XX] -= tx;
1149             f[j_coord_offset+DIM*0+YY] -= ty;
1150             f[j_coord_offset+DIM*0+ZZ] -= tz;
1151
1152             /**************************
1153              * CALCULATE INTERACTIONS *
1154              **************************/
1155
1156             r21              = rsq21*rinv21;
1157
1158             /* Calculate table index by multiplying r with table scale and truncate to integer */
1159             rt               = r21*vftabscale;
1160             vfitab           = rt;
1161             vfeps            = rt-vfitab;
1162             vfitab           = 3*4*vfitab;
1163
1164             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1165             F                = vftab[vfitab+1];
1166             Geps             = vfeps*vftab[vfitab+2];
1167             Heps2            = vfeps*vfeps*vftab[vfitab+3];
1168             Fp               = F+Geps+Heps2;
1169             FF               = Fp+Geps+2.0*Heps2;
1170             felec            = -qq21*FF*vftabscale*rinv21;
1171
1172             fscal            = felec;
1173
1174             /* Calculate temporary vectorial force */
1175             tx               = fscal*dx21;
1176             ty               = fscal*dy21;
1177             tz               = fscal*dz21;
1178
1179             /* Update vectorial force */
1180             fix2            += tx;
1181             fiy2            += ty;
1182             fiz2            += tz;
1183             f[j_coord_offset+DIM*1+XX] -= tx;
1184             f[j_coord_offset+DIM*1+YY] -= ty;
1185             f[j_coord_offset+DIM*1+ZZ] -= tz;
1186
1187             /**************************
1188              * CALCULATE INTERACTIONS *
1189              **************************/
1190
1191             r22              = rsq22*rinv22;
1192
1193             /* Calculate table index by multiplying r with table scale and truncate to integer */
1194             rt               = r22*vftabscale;
1195             vfitab           = rt;
1196             vfeps            = rt-vfitab;
1197             vfitab           = 3*4*vfitab;
1198
1199             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1200             F                = vftab[vfitab+1];
1201             Geps             = vfeps*vftab[vfitab+2];
1202             Heps2            = vfeps*vfeps*vftab[vfitab+3];
1203             Fp               = F+Geps+Heps2;
1204             FF               = Fp+Geps+2.0*Heps2;
1205             felec            = -qq22*FF*vftabscale*rinv22;
1206
1207             fscal            = felec;
1208
1209             /* Calculate temporary vectorial force */
1210             tx               = fscal*dx22;
1211             ty               = fscal*dy22;
1212             tz               = fscal*dz22;
1213
1214             /* Update vectorial force */
1215             fix2            += tx;
1216             fiy2            += ty;
1217             fiz2            += tz;
1218             f[j_coord_offset+DIM*2+XX] -= tx;
1219             f[j_coord_offset+DIM*2+YY] -= ty;
1220             f[j_coord_offset+DIM*2+ZZ] -= tz;
1221
1222             /* Inner loop uses 356 flops */
1223         }
1224         /* End of innermost loop */
1225
1226         tx = ty = tz = 0;
1227         f[i_coord_offset+DIM*0+XX] += fix0;
1228         f[i_coord_offset+DIM*0+YY] += fiy0;
1229         f[i_coord_offset+DIM*0+ZZ] += fiz0;
1230         tx                         += fix0;
1231         ty                         += fiy0;
1232         tz                         += fiz0;
1233         f[i_coord_offset+DIM*1+XX] += fix1;
1234         f[i_coord_offset+DIM*1+YY] += fiy1;
1235         f[i_coord_offset+DIM*1+ZZ] += fiz1;
1236         tx                         += fix1;
1237         ty                         += fiy1;
1238         tz                         += fiz1;
1239         f[i_coord_offset+DIM*2+XX] += fix2;
1240         f[i_coord_offset+DIM*2+YY] += fiy2;
1241         f[i_coord_offset+DIM*2+ZZ] += fiz2;
1242         tx                         += fix2;
1243         ty                         += fiy2;
1244         tz                         += fiz2;
1245         fshift[i_shift_offset+XX]  += tx;
1246         fshift[i_shift_offset+YY]  += ty;
1247         fshift[i_shift_offset+ZZ]  += tz;
1248
1249         /* Increment number of inner iterations */
1250         inneriter                  += j_index_end - j_index_start;
1251
1252         /* Outer loop uses 30 flops */
1253     }
1254
1255     /* Increment number of outer iterations */
1256     outeriter        += nri;
1257
1258     /* Update outer/inner flops */
1259
1260     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*30 + inneriter*356);
1261 }