src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecCSTab_VdwCSTab_GeomW4W4_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 #ifdef HAVE_CONFIG_H
  39 #include <config.h>
  40 #endif
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "types/simple.h"
  46 #include "gromacs/math/vec.h"
  47 #include "nrnb.h"
  48
  49 /*
  50  * Gromacs nonbonded kernel:   nb_kernel_ElecCSTab_VdwCSTab_GeomW4W4_VF_c
  51  * Electrostatics interaction: CubicSplineTable
  52  * VdW interaction:            CubicSplineTable
  53  * Geometry:                   Water4-Water4
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecCSTab_VdwCSTab_GeomW4W4_VF_c
  58                     (t_nblist                    * gmx_restrict       nlist,
  59                      rvec                        * gmx_restrict          xx,
  60                      rvec                        * gmx_restrict          ff,
  61                      t_forcerec                  * gmx_restrict          fr,
  62                      t_mdatoms                   * gmx_restrict     mdatoms,
  63                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  64                      t_nrnb                      * gmx_restrict        nrnb)
  65 {
  66     int              i_shift_offset,i_coord_offset,j_coord_offset;
  67     int              j_index_start,j_index_end;
  68     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
  69     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
  70     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  71     real             *shiftvec,*fshift,*x,*f;
  72     int              vdwioffset0;
  73     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  74     int              vdwioffset1;
  75     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  76     int              vdwioffset2;
  77     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  78     int              vdwioffset3;
  79     real             ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  80     int              vdwjidx0;
  81     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  82     int              vdwjidx1;
  83     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  84     int              vdwjidx2;
  85     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  86     int              vdwjidx3;
  87     real             jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
  88     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
  89     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
  90     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
  91     real             dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13,cexp1_13,cexp2_13;
  92     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
  93     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
  94     real             dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23,cexp1_23,cexp2_23;
  95     real             dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31,cexp1_31,cexp2_31;
  96     real             dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32,cexp1_32,cexp2_32;
  97     real             dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33,cexp1_33,cexp2_33;
  98     real             velec,felec,velecsum,facel,crf,krf,krf2;
  99     real             *charge;
 100     int              nvdwtype;
 101     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 102     int              *vdwtype;
 103     real             *vdwparam;
 104     int              vfitab;
 105     real             rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF;
 106     real             *vftab;
 107
 108     x                = xx[0];
 109     f                = ff[0];
 110
 111     nri              = nlist->nri;
 112     iinr             = nlist->iinr;
 113     jindex           = nlist->jindex;
 114     jjnr             = nlist->jjnr;
 115     shiftidx         = nlist->shift;
 116     gid              = nlist->gid;
 117     shiftvec         = fr->shift_vec[0];
 118     fshift           = fr->fshift[0];
 119     facel            = fr->epsfac;
 120     charge           = mdatoms->chargeA;
 121     nvdwtype         = fr->ntype;
 122     vdwparam         = fr->nbfp;
 123     vdwtype          = mdatoms->typeA;
 124
 125     vftab            = kernel_data->table_elec_vdw->data;
 126     vftabscale       = kernel_data->table_elec_vdw->scale;
 127
 128     /* Setup water-specific parameters */
 129     inr              = nlist->iinr[0];
 130     iq1              = facel*charge[inr+1];
 131     iq2              = facel*charge[inr+2];
 132     iq3              = facel*charge[inr+3];
 133     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 134
 135     jq1              = charge[inr+1];
 136     jq2              = charge[inr+2];
 137     jq3              = charge[inr+3];
 138     vdwjidx0         = 2*vdwtype[inr+0];
 139     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 140     c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 141     qq11             = iq1*jq1;
 142     qq12             = iq1*jq2;
 143     qq13             = iq1*jq3;
 144     qq21             = iq2*jq1;
 145     qq22             = iq2*jq2;
 146     qq23             = iq2*jq3;
 147     qq31             = iq3*jq1;
 148     qq32             = iq3*jq2;
 149     qq33             = iq3*jq3;
 150
 151     outeriter        = 0;
 152     inneriter        = 0;
 153
 154     /* Start outer loop over neighborlists */
 155     for(iidx=0; iidx<nri; iidx++)
 156     {
 157         /* Load shift vector for this list */
 158         i_shift_offset   = DIM*shiftidx[iidx];
 159         shX              = shiftvec[i_shift_offset+XX];
 160         shY              = shiftvec[i_shift_offset+YY];
 161         shZ              = shiftvec[i_shift_offset+ZZ];
 162
 163         /* Load limits for loop over neighbors */
 164         j_index_start    = jindex[iidx];
 165         j_index_end      = jindex[iidx+1];
 166
 167         /* Get outer coordinate index */
 168         inr              = iinr[iidx];
 169         i_coord_offset   = DIM*inr;
 170
 171         /* Load i particle coords and add shift vector */
 172         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 173         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 174         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 175         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 176         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 177         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 178         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 179         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 180         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 181         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 182         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 183         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 184
 185         fix0             = 0.0;
 186         fiy0             = 0.0;
 187         fiz0             = 0.0;
 188         fix1             = 0.0;
 189         fiy1             = 0.0;
 190         fiz1             = 0.0;
 191         fix2             = 0.0;
 192         fiy2             = 0.0;
 193         fiz2             = 0.0;
 194         fix3             = 0.0;
 195         fiy3             = 0.0;
 196         fiz3             = 0.0;
 197
 198         /* Reset potential sums */
 199         velecsum         = 0.0;
 200         vvdwsum          = 0.0;
 201
 202         /* Start inner kernel loop */
 203         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 204         {
 205             /* Get j neighbor index, and coordinate index */
 206             jnr              = jjnr[jidx];
 207             j_coord_offset   = DIM*jnr;
 208
 209             /* load j atom coordinates */
 210             jx0              = x[j_coord_offset+DIM*0+XX];
 211             jy0              = x[j_coord_offset+DIM*0+YY];
 212             jz0              = x[j_coord_offset+DIM*0+ZZ];
 213             jx1              = x[j_coord_offset+DIM*1+XX];
 214             jy1              = x[j_coord_offset+DIM*1+YY];
 215             jz1              = x[j_coord_offset+DIM*1+ZZ];
 216             jx2              = x[j_coord_offset+DIM*2+XX];
 217             jy2              = x[j_coord_offset+DIM*2+YY];
 218             jz2              = x[j_coord_offset+DIM*2+ZZ];
 219             jx3              = x[j_coord_offset+DIM*3+XX];
 220             jy3              = x[j_coord_offset+DIM*3+YY];
 221             jz3              = x[j_coord_offset+DIM*3+ZZ];
 222
 223             /* Calculate displacement vector */
 224             dx00             = ix0 - jx0;
 225             dy00             = iy0 - jy0;
 226             dz00             = iz0 - jz0;
 227             dx11             = ix1 - jx1;
 228             dy11             = iy1 - jy1;
 229             dz11             = iz1 - jz1;
 230             dx12             = ix1 - jx2;
 231             dy12             = iy1 - jy2;
 232             dz12             = iz1 - jz2;
 233             dx13             = ix1 - jx3;
 234             dy13             = iy1 - jy3;
 235             dz13             = iz1 - jz3;
 236             dx21             = ix2 - jx1;
 237             dy21             = iy2 - jy1;
 238             dz21             = iz2 - jz1;
 239             dx22             = ix2 - jx2;
 240             dy22             = iy2 - jy2;
 241             dz22             = iz2 - jz2;
 242             dx23             = ix2 - jx3;
 243             dy23             = iy2 - jy3;
 244             dz23             = iz2 - jz3;
 245             dx31             = ix3 - jx1;
 246             dy31             = iy3 - jy1;
 247             dz31             = iz3 - jz1;
 248             dx32             = ix3 - jx2;
 249             dy32             = iy3 - jy2;
 250             dz32             = iz3 - jz2;
 251             dx33             = ix3 - jx3;
 252             dy33             = iy3 - jy3;
 253             dz33             = iz3 - jz3;
 254
 255             /* Calculate squared distance and things based on it */
 256             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 257             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 258             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 259             rsq13            = dx13*dx13+dy13*dy13+dz13*dz13;
 260             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 261             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 262             rsq23            = dx23*dx23+dy23*dy23+dz23*dz23;
 263             rsq31            = dx31*dx31+dy31*dy31+dz31*dz31;
 264             rsq32            = dx32*dx32+dy32*dy32+dz32*dz32;
 265             rsq33            = dx33*dx33+dy33*dy33+dz33*dz33;
 266
 267             rinv00           = gmx_invsqrt(rsq00);
 268             rinv11           = gmx_invsqrt(rsq11);
 269             rinv12           = gmx_invsqrt(rsq12);
 270             rinv13           = gmx_invsqrt(rsq13);
 271             rinv21           = gmx_invsqrt(rsq21);
 272             rinv22           = gmx_invsqrt(rsq22);
 273             rinv23           = gmx_invsqrt(rsq23);
 274             rinv31           = gmx_invsqrt(rsq31);
 275             rinv32           = gmx_invsqrt(rsq32);
 276             rinv33           = gmx_invsqrt(rsq33);
 277
 278             /**************************
 279              * CALCULATE INTERACTIONS *
 280              **************************/
 281
 282             r00              = rsq00*rinv00;
 283
 284             /* Calculate table index by multiplying r with table scale and truncate to integer */
 285             rt               = r00*vftabscale;
 286             vfitab           = rt;
 287             vfeps            = rt-vfitab;
 288             vfitab           = 3*4*vfitab;
 289
 290             /* CUBIC SPLINE TABLE DISPERSION */
 291             vfitab          += 4;
 292             Y                = vftab[vfitab];
 293             F                = vftab[vfitab+1];
 294             Geps             = vfeps*vftab[vfitab+2];
 295             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 296             Fp               = F+Geps+Heps2;
 297             VV               = Y+vfeps*Fp;
 298             vvdw6            = c6_00*VV;
 299             FF               = Fp+Geps+2.0*Heps2;
 300             fvdw6            = c6_00*FF;
 301
 302             /* CUBIC SPLINE TABLE REPULSION */
 303             Y                = vftab[vfitab+4];
 304             F                = vftab[vfitab+5];
 305             Geps             = vfeps*vftab[vfitab+6];
 306             Heps2            = vfeps*vfeps*vftab[vfitab+7];
 307             Fp               = F+Geps+Heps2;
 308             VV               = Y+vfeps*Fp;
 309             vvdw12           = c12_00*VV;
 310             FF               = Fp+Geps+2.0*Heps2;
 311             fvdw12           = c12_00*FF;
 312             vvdw             = vvdw12+vvdw6;
 313             fvdw             = -(fvdw6+fvdw12)*vftabscale*rinv00;
 314
 315             /* Update potential sums from outer loop */
 316             vvdwsum         += vvdw;
 317
 318             fscal            = fvdw;
 319
 320             /* Calculate temporary vectorial force */
 321             tx               = fscal*dx00;
 322             ty               = fscal*dy00;
 323             tz               = fscal*dz00;
 324
 325             /* Update vectorial force */
 326             fix0            += tx;
 327             fiy0            += ty;
 328             fiz0            += tz;
 329             f[j_coord_offset+DIM*0+XX] -= tx;
 330             f[j_coord_offset+DIM*0+YY] -= ty;
 331             f[j_coord_offset+DIM*0+ZZ] -= tz;
 332
 333             /**************************
 334              * CALCULATE INTERACTIONS *
 335              **************************/
 336
 337             r11              = rsq11*rinv11;
 338
 339             /* Calculate table index by multiplying r with table scale and truncate to integer */
 340             rt               = r11*vftabscale;
 341             vfitab           = rt;
 342             vfeps            = rt-vfitab;
 343             vfitab           = 3*4*vfitab;
 344
 345             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 346             Y                = vftab[vfitab];
 347             F                = vftab[vfitab+1];
 348             Geps             = vfeps*vftab[vfitab+2];
 349             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 350             Fp               = F+Geps+Heps2;
 351             VV               = Y+vfeps*Fp;
 352             velec            = qq11*VV;
 353             FF               = Fp+Geps+2.0*Heps2;
 354             felec            = -qq11*FF*vftabscale*rinv11;
 355
 356             /* Update potential sums from outer loop */
 357             velecsum        += velec;
 358
 359             fscal            = felec;
 360
 361             /* Calculate temporary vectorial force */
 362             tx               = fscal*dx11;
 363             ty               = fscal*dy11;
 364             tz               = fscal*dz11;
 365
 366             /* Update vectorial force */
 367             fix1            += tx;
 368             fiy1            += ty;
 369             fiz1            += tz;
 370             f[j_coord_offset+DIM*1+XX] -= tx;
 371             f[j_coord_offset+DIM*1+YY] -= ty;
 372             f[j_coord_offset+DIM*1+ZZ] -= tz;
 373
 374             /**************************
 375              * CALCULATE INTERACTIONS *
 376              **************************/
 377
 378             r12              = rsq12*rinv12;
 379
 380             /* Calculate table index by multiplying r with table scale and truncate to integer */
 381             rt               = r12*vftabscale;
 382             vfitab           = rt;
 383             vfeps            = rt-vfitab;
 384             vfitab           = 3*4*vfitab;
 385
 386             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 387             Y                = vftab[vfitab];
 388             F                = vftab[vfitab+1];
 389             Geps             = vfeps*vftab[vfitab+2];
 390             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 391             Fp               = F+Geps+Heps2;
 392             VV               = Y+vfeps*Fp;
 393             velec            = qq12*VV;
 394             FF               = Fp+Geps+2.0*Heps2;
 395             felec            = -qq12*FF*vftabscale*rinv12;
 396
 397             /* Update potential sums from outer loop */
 398             velecsum        += velec;
 399
 400             fscal            = felec;
 401
 402             /* Calculate temporary vectorial force */
 403             tx               = fscal*dx12;
 404             ty               = fscal*dy12;
 405             tz               = fscal*dz12;
 406
 407             /* Update vectorial force */
 408             fix1            += tx;
 409             fiy1            += ty;
 410             fiz1            += tz;
 411             f[j_coord_offset+DIM*2+XX] -= tx;
 412             f[j_coord_offset+DIM*2+YY] -= ty;
 413             f[j_coord_offset+DIM*2+ZZ] -= tz;
 414
 415             /**************************
 416              * CALCULATE INTERACTIONS *
 417              **************************/
 418
 419             r13              = rsq13*rinv13;
 420
 421             /* Calculate table index by multiplying r with table scale and truncate to integer */
 422             rt               = r13*vftabscale;
 423             vfitab           = rt;
 424             vfeps            = rt-vfitab;
 425             vfitab           = 3*4*vfitab;
 426
 427             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 428             Y                = vftab[vfitab];
 429             F                = vftab[vfitab+1];
 430             Geps             = vfeps*vftab[vfitab+2];
 431             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 432             Fp               = F+Geps+Heps2;
 433             VV               = Y+vfeps*Fp;
 434             velec            = qq13*VV;
 435             FF               = Fp+Geps+2.0*Heps2;
 436             felec            = -qq13*FF*vftabscale*rinv13;
 437
 438             /* Update potential sums from outer loop */
 439             velecsum        += velec;
 440
 441             fscal            = felec;
 442
 443             /* Calculate temporary vectorial force */
 444             tx               = fscal*dx13;
 445             ty               = fscal*dy13;
 446             tz               = fscal*dz13;
 447
 448             /* Update vectorial force */
 449             fix1            += tx;
 450             fiy1            += ty;
 451             fiz1            += tz;
 452             f[j_coord_offset+DIM*3+XX] -= tx;
 453             f[j_coord_offset+DIM*3+YY] -= ty;
 454             f[j_coord_offset+DIM*3+ZZ] -= tz;
 455
 456             /**************************
 457              * CALCULATE INTERACTIONS *
 458              **************************/
 459
 460             r21              = rsq21*rinv21;
 461
 462             /* Calculate table index by multiplying r with table scale and truncate to integer */
 463             rt               = r21*vftabscale;
 464             vfitab           = rt;
 465             vfeps            = rt-vfitab;
 466             vfitab           = 3*4*vfitab;
 467
 468             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 469             Y                = vftab[vfitab];
 470             F                = vftab[vfitab+1];
 471             Geps             = vfeps*vftab[vfitab+2];
 472             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 473             Fp               = F+Geps+Heps2;
 474             VV               = Y+vfeps*Fp;
 475             velec            = qq21*VV;
 476             FF               = Fp+Geps+2.0*Heps2;
 477             felec            = -qq21*FF*vftabscale*rinv21;
 478
 479             /* Update potential sums from outer loop */
 480             velecsum        += velec;
 481
 482             fscal            = felec;
 483
 484             /* Calculate temporary vectorial force */
 485             tx               = fscal*dx21;
 486             ty               = fscal*dy21;
 487             tz               = fscal*dz21;
 488
 489             /* Update vectorial force */
 490             fix2            += tx;
 491             fiy2            += ty;
 492             fiz2            += tz;
 493             f[j_coord_offset+DIM*1+XX] -= tx;
 494             f[j_coord_offset+DIM*1+YY] -= ty;
 495             f[j_coord_offset+DIM*1+ZZ] -= tz;
 496
 497             /**************************
 498              * CALCULATE INTERACTIONS *
 499              **************************/
 500
 501             r22              = rsq22*rinv22;
 502
 503             /* Calculate table index by multiplying r with table scale and truncate to integer */
 504             rt               = r22*vftabscale;
 505             vfitab           = rt;
 506             vfeps            = rt-vfitab;
 507             vfitab           = 3*4*vfitab;
 508
 509             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 510             Y                = vftab[vfitab];
 511             F                = vftab[vfitab+1];
 512             Geps             = vfeps*vftab[vfitab+2];
 513             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 514             Fp               = F+Geps+Heps2;
 515             VV               = Y+vfeps*Fp;
 516             velec            = qq22*VV;
 517             FF               = Fp+Geps+2.0*Heps2;
 518             felec            = -qq22*FF*vftabscale*rinv22;
 519
 520             /* Update potential sums from outer loop */
 521             velecsum        += velec;
 522
 523             fscal            = felec;
 524
 525             /* Calculate temporary vectorial force */
 526             tx               = fscal*dx22;
 527             ty               = fscal*dy22;
 528             tz               = fscal*dz22;
 529
 530             /* Update vectorial force */
 531             fix2            += tx;
 532             fiy2            += ty;
 533             fiz2            += tz;
 534             f[j_coord_offset+DIM*2+XX] -= tx;
 535             f[j_coord_offset+DIM*2+YY] -= ty;
 536             f[j_coord_offset+DIM*2+ZZ] -= tz;
 537
 538             /**************************
 539              * CALCULATE INTERACTIONS *
 540              **************************/
 541
 542             r23              = rsq23*rinv23;
 543
 544             /* Calculate table index by multiplying r with table scale and truncate to integer */
 545             rt               = r23*vftabscale;
 546             vfitab           = rt;
 547             vfeps            = rt-vfitab;
 548             vfitab           = 3*4*vfitab;
 549
 550             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 551             Y                = vftab[vfitab];
 552             F                = vftab[vfitab+1];
 553             Geps             = vfeps*vftab[vfitab+2];
 554             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 555             Fp               = F+Geps+Heps2;
 556             VV               = Y+vfeps*Fp;
 557             velec            = qq23*VV;
 558             FF               = Fp+Geps+2.0*Heps2;
 559             felec            = -qq23*FF*vftabscale*rinv23;
 560
 561             /* Update potential sums from outer loop */
 562             velecsum        += velec;
 563
 564             fscal            = felec;
 565
 566             /* Calculate temporary vectorial force */
 567             tx               = fscal*dx23;
 568             ty               = fscal*dy23;
 569             tz               = fscal*dz23;
 570
 571             /* Update vectorial force */
 572             fix2            += tx;
 573             fiy2            += ty;
 574             fiz2            += tz;
 575             f[j_coord_offset+DIM*3+XX] -= tx;
 576             f[j_coord_offset+DIM*3+YY] -= ty;
 577             f[j_coord_offset+DIM*3+ZZ] -= tz;
 578
 579             /**************************
 580              * CALCULATE INTERACTIONS *
 581              **************************/
 582
 583             r31              = rsq31*rinv31;
 584
 585             /* Calculate table index by multiplying r with table scale and truncate to integer */
 586             rt               = r31*vftabscale;
 587             vfitab           = rt;
 588             vfeps            = rt-vfitab;
 589             vfitab           = 3*4*vfitab;
 590
 591             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 592             Y                = vftab[vfitab];
 593             F                = vftab[vfitab+1];
 594             Geps             = vfeps*vftab[vfitab+2];
 595             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 596             Fp               = F+Geps+Heps2;
 597             VV               = Y+vfeps*Fp;
 598             velec            = qq31*VV;
 599             FF               = Fp+Geps+2.0*Heps2;
 600             felec            = -qq31*FF*vftabscale*rinv31;
 601
 602             /* Update potential sums from outer loop */
 603             velecsum        += velec;
 604
 605             fscal            = felec;
 606
 607             /* Calculate temporary vectorial force */
 608             tx               = fscal*dx31;
 609             ty               = fscal*dy31;
 610             tz               = fscal*dz31;
 611
 612             /* Update vectorial force */
 613             fix3            += tx;
 614             fiy3            += ty;
 615             fiz3            += tz;
 616             f[j_coord_offset+DIM*1+XX] -= tx;
 617             f[j_coord_offset+DIM*1+YY] -= ty;
 618             f[j_coord_offset+DIM*1+ZZ] -= tz;
 619
 620             /**************************
 621              * CALCULATE INTERACTIONS *
 622              **************************/
 623
 624             r32              = rsq32*rinv32;
 625
 626             /* Calculate table index by multiplying r with table scale and truncate to integer */
 627             rt               = r32*vftabscale;
 628             vfitab           = rt;
 629             vfeps            = rt-vfitab;
 630             vfitab           = 3*4*vfitab;
 631
 632             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 633             Y                = vftab[vfitab];
 634             F                = vftab[vfitab+1];
 635             Geps             = vfeps*vftab[vfitab+2];
 636             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 637             Fp               = F+Geps+Heps2;
 638             VV               = Y+vfeps*Fp;
 639             velec            = qq32*VV;
 640             FF               = Fp+Geps+2.0*Heps2;
 641             felec            = -qq32*FF*vftabscale*rinv32;
 642
 643             /* Update potential sums from outer loop */
 644             velecsum        += velec;
 645
 646             fscal            = felec;
 647
 648             /* Calculate temporary vectorial force */
 649             tx               = fscal*dx32;
 650             ty               = fscal*dy32;
 651             tz               = fscal*dz32;
 652
 653             /* Update vectorial force */
 654             fix3            += tx;
 655             fiy3            += ty;
 656             fiz3            += tz;
 657             f[j_coord_offset+DIM*2+XX] -= tx;
 658             f[j_coord_offset+DIM*2+YY] -= ty;
 659             f[j_coord_offset+DIM*2+ZZ] -= tz;
 660
 661             /**************************
 662              * CALCULATE INTERACTIONS *
 663              **************************/
 664
 665             r33              = rsq33*rinv33;
 666
 667             /* Calculate table index by multiplying r with table scale and truncate to integer */
 668             rt               = r33*vftabscale;
 669             vfitab           = rt;
 670             vfeps            = rt-vfitab;
 671             vfitab           = 3*4*vfitab;
 672
 673             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 674             Y                = vftab[vfitab];
 675             F                = vftab[vfitab+1];
 676             Geps             = vfeps*vftab[vfitab+2];
 677             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 678             Fp               = F+Geps+Heps2;
 679             VV               = Y+vfeps*Fp;
 680             velec            = qq33*VV;
 681             FF               = Fp+Geps+2.0*Heps2;
 682             felec            = -qq33*FF*vftabscale*rinv33;
 683
 684             /* Update potential sums from outer loop */
 685             velecsum        += velec;
 686
 687             fscal            = felec;
 688
 689             /* Calculate temporary vectorial force */
 690             tx               = fscal*dx33;
 691             ty               = fscal*dy33;
 692             tz               = fscal*dz33;
 693
 694             /* Update vectorial force */
 695             fix3            += tx;
 696             fiy3            += ty;
 697             fiz3            += tz;
 698             f[j_coord_offset+DIM*3+XX] -= tx;
 699             f[j_coord_offset+DIM*3+YY] -= ty;
 700             f[j_coord_offset+DIM*3+ZZ] -= tz;
 701
 702             /* Inner loop uses 424 flops */
 703         }
 704         /* End of innermost loop */
 705
 706         tx = ty = tz = 0;
 707         f[i_coord_offset+DIM*0+XX] += fix0;
 708         f[i_coord_offset+DIM*0+YY] += fiy0;
 709         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 710         tx                         += fix0;
 711         ty                         += fiy0;
 712         tz                         += fiz0;
 713         f[i_coord_offset+DIM*1+XX] += fix1;
 714         f[i_coord_offset+DIM*1+YY] += fiy1;
 715         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 716         tx                         += fix1;
 717         ty                         += fiy1;
 718         tz                         += fiz1;
 719         f[i_coord_offset+DIM*2+XX] += fix2;
 720         f[i_coord_offset+DIM*2+YY] += fiy2;
 721         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 722         tx                         += fix2;
 723         ty                         += fiy2;
 724         tz                         += fiz2;
 725         f[i_coord_offset+DIM*3+XX] += fix3;
 726         f[i_coord_offset+DIM*3+YY] += fiy3;
 727         f[i_coord_offset+DIM*3+ZZ] += fiz3;
 728         tx                         += fix3;
 729         ty                         += fiy3;
 730         tz                         += fiz3;
 731         fshift[i_shift_offset+XX]  += tx;
 732         fshift[i_shift_offset+YY]  += ty;
 733         fshift[i_shift_offset+ZZ]  += tz;
 734
 735         ggid                        = gid[iidx];
 736         /* Update potential energies */
 737         kernel_data->energygrp_elec[ggid] += velecsum;
 738         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 739
 740         /* Increment number of inner iterations */
 741         inneriter                  += j_index_end - j_index_start;
 742
 743         /* Outer loop uses 41 flops */
 744     }
 745
 746     /* Increment number of outer iterations */
 747     outeriter        += nri;
 748
 749     /* Update outer/inner flops */
 750
 751     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*41 + inneriter*424);
 752 }
 753 /*
 754  * Gromacs nonbonded kernel:   nb_kernel_ElecCSTab_VdwCSTab_GeomW4W4_F_c
 755  * Electrostatics interaction: CubicSplineTable
 756  * VdW interaction:            CubicSplineTable
 757  * Geometry:                   Water4-Water4
 758  * Calculate force/pot:        Force
 759  */
 760 void
 761 nb_kernel_ElecCSTab_VdwCSTab_GeomW4W4_F_c
 762                     (t_nblist                    * gmx_restrict       nlist,
 763                      rvec                        * gmx_restrict          xx,
 764                      rvec                        * gmx_restrict          ff,
 765                      t_forcerec                  * gmx_restrict          fr,
 766                      t_mdatoms                   * gmx_restrict     mdatoms,
 767                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 768                      t_nrnb                      * gmx_restrict        nrnb)
 769 {
 770     int              i_shift_offset,i_coord_offset,j_coord_offset;
 771     int              j_index_start,j_index_end;
 772     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 773     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 774     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 775     real             *shiftvec,*fshift,*x,*f;
 776     int              vdwioffset0;
 777     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 778     int              vdwioffset1;
 779     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 780     int              vdwioffset2;
 781     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 782     int              vdwioffset3;
 783     real             ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 784     int              vdwjidx0;
 785     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 786     int              vdwjidx1;
 787     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
 788     int              vdwjidx2;
 789     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
 790     int              vdwjidx3;
 791     real             jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
 792     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 793     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
 794     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
 795     real             dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13,cexp1_13,cexp2_13;
 796     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
 797     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
 798     real             dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23,cexp1_23,cexp2_23;
 799     real             dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31,cexp1_31,cexp2_31;
 800     real             dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32,cexp1_32,cexp2_32;
 801     real             dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33,cexp1_33,cexp2_33;
 802     real             velec,felec,velecsum,facel,crf,krf,krf2;
 803     real             *charge;
 804     int              nvdwtype;
 805     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 806     int              *vdwtype;
 807     real             *vdwparam;
 808     int              vfitab;
 809     real             rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF;
 810     real             *vftab;
 811
 812     x                = xx[0];
 813     f                = ff[0];
 814
 815     nri              = nlist->nri;
 816     iinr             = nlist->iinr;
 817     jindex           = nlist->jindex;
 818     jjnr             = nlist->jjnr;
 819     shiftidx         = nlist->shift;
 820     gid              = nlist->gid;
 821     shiftvec         = fr->shift_vec[0];
 822     fshift           = fr->fshift[0];
 823     facel            = fr->epsfac;
 824     charge           = mdatoms->chargeA;
 825     nvdwtype         = fr->ntype;
 826     vdwparam         = fr->nbfp;
 827     vdwtype          = mdatoms->typeA;
 828
 829     vftab            = kernel_data->table_elec_vdw->data;
 830     vftabscale       = kernel_data->table_elec_vdw->scale;
 831
 832     /* Setup water-specific parameters */
 833     inr              = nlist->iinr[0];
 834     iq1              = facel*charge[inr+1];
 835     iq2              = facel*charge[inr+2];
 836     iq3              = facel*charge[inr+3];
 837     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 838
 839     jq1              = charge[inr+1];
 840     jq2              = charge[inr+2];
 841     jq3              = charge[inr+3];
 842     vdwjidx0         = 2*vdwtype[inr+0];
 843     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 844     c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 845     qq11             = iq1*jq1;
 846     qq12             = iq1*jq2;
 847     qq13             = iq1*jq3;
 848     qq21             = iq2*jq1;
 849     qq22             = iq2*jq2;
 850     qq23             = iq2*jq3;
 851     qq31             = iq3*jq1;
 852     qq32             = iq3*jq2;
 853     qq33             = iq3*jq3;
 854
 855     outeriter        = 0;
 856     inneriter        = 0;
 857
 858     /* Start outer loop over neighborlists */
 859     for(iidx=0; iidx<nri; iidx++)
 860     {
 861         /* Load shift vector for this list */
 862         i_shift_offset   = DIM*shiftidx[iidx];
 863         shX              = shiftvec[i_shift_offset+XX];
 864         shY              = shiftvec[i_shift_offset+YY];
 865         shZ              = shiftvec[i_shift_offset+ZZ];
 866
 867         /* Load limits for loop over neighbors */
 868         j_index_start    = jindex[iidx];
 869         j_index_end      = jindex[iidx+1];
 870
 871         /* Get outer coordinate index */
 872         inr              = iinr[iidx];
 873         i_coord_offset   = DIM*inr;
 874
 875         /* Load i particle coords and add shift vector */
 876         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 877         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 878         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 879         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 880         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 881         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 882         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 883         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 884         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 885         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 886         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 887         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 888
 889         fix0             = 0.0;
 890         fiy0             = 0.0;
 891         fiz0             = 0.0;
 892         fix1             = 0.0;
 893         fiy1             = 0.0;
 894         fiz1             = 0.0;
 895         fix2             = 0.0;
 896         fiy2             = 0.0;
 897         fiz2             = 0.0;
 898         fix3             = 0.0;
 899         fiy3             = 0.0;
 900         fiz3             = 0.0;
 901
 902         /* Start inner kernel loop */
 903         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 904         {
 905             /* Get j neighbor index, and coordinate index */
 906             jnr              = jjnr[jidx];
 907             j_coord_offset   = DIM*jnr;
 908
 909             /* load j atom coordinates */
 910             jx0              = x[j_coord_offset+DIM*0+XX];
 911             jy0              = x[j_coord_offset+DIM*0+YY];
 912             jz0              = x[j_coord_offset+DIM*0+ZZ];
 913             jx1              = x[j_coord_offset+DIM*1+XX];
 914             jy1              = x[j_coord_offset+DIM*1+YY];
 915             jz1              = x[j_coord_offset+DIM*1+ZZ];
 916             jx2              = x[j_coord_offset+DIM*2+XX];
 917             jy2              = x[j_coord_offset+DIM*2+YY];
 918             jz2              = x[j_coord_offset+DIM*2+ZZ];
 919             jx3              = x[j_coord_offset+DIM*3+XX];
 920             jy3              = x[j_coord_offset+DIM*3+YY];
 921             jz3              = x[j_coord_offset+DIM*3+ZZ];
 922
 923             /* Calculate displacement vector */
 924             dx00             = ix0 - jx0;
 925             dy00             = iy0 - jy0;
 926             dz00             = iz0 - jz0;
 927             dx11             = ix1 - jx1;
 928             dy11             = iy1 - jy1;
 929             dz11             = iz1 - jz1;
 930             dx12             = ix1 - jx2;
 931             dy12             = iy1 - jy2;
 932             dz12             = iz1 - jz2;
 933             dx13             = ix1 - jx3;
 934             dy13             = iy1 - jy3;
 935             dz13             = iz1 - jz3;
 936             dx21             = ix2 - jx1;
 937             dy21             = iy2 - jy1;
 938             dz21             = iz2 - jz1;
 939             dx22             = ix2 - jx2;
 940             dy22             = iy2 - jy2;
 941             dz22             = iz2 - jz2;
 942             dx23             = ix2 - jx3;
 943             dy23             = iy2 - jy3;
 944             dz23             = iz2 - jz3;
 945             dx31             = ix3 - jx1;
 946             dy31             = iy3 - jy1;
 947             dz31             = iz3 - jz1;
 948             dx32             = ix3 - jx2;
 949             dy32             = iy3 - jy2;
 950             dz32             = iz3 - jz2;
 951             dx33             = ix3 - jx3;
 952             dy33             = iy3 - jy3;
 953             dz33             = iz3 - jz3;
 954
 955             /* Calculate squared distance and things based on it */
 956             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 957             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 958             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 959             rsq13            = dx13*dx13+dy13*dy13+dz13*dz13;
 960             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 961             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 962             rsq23            = dx23*dx23+dy23*dy23+dz23*dz23;
 963             rsq31            = dx31*dx31+dy31*dy31+dz31*dz31;
 964             rsq32            = dx32*dx32+dy32*dy32+dz32*dz32;
 965             rsq33            = dx33*dx33+dy33*dy33+dz33*dz33;
 966
 967             rinv00           = gmx_invsqrt(rsq00);
 968             rinv11           = gmx_invsqrt(rsq11);
 969             rinv12           = gmx_invsqrt(rsq12);
 970             rinv13           = gmx_invsqrt(rsq13);
 971             rinv21           = gmx_invsqrt(rsq21);
 972             rinv22           = gmx_invsqrt(rsq22);
 973             rinv23           = gmx_invsqrt(rsq23);
 974             rinv31           = gmx_invsqrt(rsq31);
 975             rinv32           = gmx_invsqrt(rsq32);
 976             rinv33           = gmx_invsqrt(rsq33);
 977
 978             /**************************
 979              * CALCULATE INTERACTIONS *
 980              **************************/
 981
 982             r00              = rsq00*rinv00;
 983
 984             /* Calculate table index by multiplying r with table scale and truncate to integer */
 985             rt               = r00*vftabscale;
 986             vfitab           = rt;
 987             vfeps            = rt-vfitab;
 988             vfitab           = 3*4*vfitab;
 989
 990             /* CUBIC SPLINE TABLE DISPERSION */
 991             vfitab          += 4;
 992             F                = vftab[vfitab+1];
 993             Geps             = vfeps*vftab[vfitab+2];
 994             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 995             Fp               = F+Geps+Heps2;
 996             FF               = Fp+Geps+2.0*Heps2;
 997             fvdw6            = c6_00*FF;
 998
 999             /* CUBIC SPLINE TABLE REPULSION */
1000             F                = vftab[vfitab+5];
1001             Geps             = vfeps*vftab[vfitab+6];
1002             Heps2            = vfeps*vfeps*vftab[vfitab+7];
1003             Fp               = F+Geps+Heps2;
1004             FF               = Fp+Geps+2.0*Heps2;
1005             fvdw12           = c12_00*FF;
1006             fvdw             = -(fvdw6+fvdw12)*vftabscale*rinv00;
1007
1008             fscal            = fvdw;
1009
1010             /* Calculate temporary vectorial force */
1011             tx               = fscal*dx00;
1012             ty               = fscal*dy00;
1013             tz               = fscal*dz00;
1014
1015             /* Update vectorial force */
1016             fix0            += tx;
1017             fiy0            += ty;
1018             fiz0            += tz;
1019             f[j_coord_offset+DIM*0+XX] -= tx;
1020             f[j_coord_offset+DIM*0+YY] -= ty;
1021             f[j_coord_offset+DIM*0+ZZ] -= tz;
1022
1023             /**************************
1024              * CALCULATE INTERACTIONS *
1025              **************************/
1026
1027             r11              = rsq11*rinv11;
1028
1029             /* Calculate table index by multiplying r with table scale and truncate to integer */
1030             rt               = r11*vftabscale;
1031             vfitab           = rt;
1032             vfeps            = rt-vfitab;
1033             vfitab           = 3*4*vfitab;
1034
1035             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1036             F                = vftab[vfitab+1];
1037             Geps             = vfeps*vftab[vfitab+2];
1038             Heps2            = vfeps*vfeps*vftab[vfitab+3];
1039             Fp               = F+Geps+Heps2;
1040             FF               = Fp+Geps+2.0*Heps2;
1041             felec            = -qq11*FF*vftabscale*rinv11;
1042
1043             fscal            = felec;
1044
1045             /* Calculate temporary vectorial force */
1046             tx               = fscal*dx11;
1047             ty               = fscal*dy11;
1048             tz               = fscal*dz11;
1049
1050             /* Update vectorial force */
1051             fix1            += tx;
1052             fiy1            += ty;
1053             fiz1            += tz;
1054             f[j_coord_offset+DIM*1+XX] -= tx;
1055             f[j_coord_offset+DIM*1+YY] -= ty;
1056             f[j_coord_offset+DIM*1+ZZ] -= tz;
1057
1058             /**************************
1059              * CALCULATE INTERACTIONS *
1060              **************************/
1061
1062             r12              = rsq12*rinv12;
1063
1064             /* Calculate table index by multiplying r with table scale and truncate to integer */
1065             rt               = r12*vftabscale;
1066             vfitab           = rt;
1067             vfeps            = rt-vfitab;
1068             vfitab           = 3*4*vfitab;
1069
1070             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1071             F                = vftab[vfitab+1];
1072             Geps             = vfeps*vftab[vfitab+2];
1073             Heps2            = vfeps*vfeps*vftab[vfitab+3];
1074             Fp               = F+Geps+Heps2;
1075             FF               = Fp+Geps+2.0*Heps2;
1076             felec            = -qq12*FF*vftabscale*rinv12;
1077
1078             fscal            = felec;
1079
1080             /* Calculate temporary vectorial force */
1081             tx               = fscal*dx12;
1082             ty               = fscal*dy12;
1083             tz               = fscal*dz12;
1084
1085             /* Update vectorial force */
1086             fix1            += tx;
1087             fiy1            += ty;
1088             fiz1            += tz;
1089             f[j_coord_offset+DIM*2+XX] -= tx;
1090             f[j_coord_offset+DIM*2+YY] -= ty;
1091             f[j_coord_offset+DIM*2+ZZ] -= tz;
1092
1093             /**************************
1094              * CALCULATE INTERACTIONS *
1095              **************************/
1096
1097             r13              = rsq13*rinv13;
1098
1099             /* Calculate table index by multiplying r with table scale and truncate to integer */
1100             rt               = r13*vftabscale;
1101             vfitab           = rt;
1102             vfeps            = rt-vfitab;
1103             vfitab           = 3*4*vfitab;
1104
1105             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1106             F                = vftab[vfitab+1];
1107             Geps             = vfeps*vftab[vfitab+2];
1108             Heps2            = vfeps*vfeps*vftab[vfitab+3];
1109             Fp               = F+Geps+Heps2;
1110             FF               = Fp+Geps+2.0*Heps2;
1111             felec            = -qq13*FF*vftabscale*rinv13;
1112
1113             fscal            = felec;
1114
1115             /* Calculate temporary vectorial force */
1116             tx               = fscal*dx13;
1117             ty               = fscal*dy13;
1118             tz               = fscal*dz13;
1119
1120             /* Update vectorial force */
1121             fix1            += tx;
1122             fiy1            += ty;
1123             fiz1            += tz;
1124             f[j_coord_offset+DIM*3+XX] -= tx;
1125             f[j_coord_offset+DIM*3+YY] -= ty;
1126             f[j_coord_offset+DIM*3+ZZ] -= tz;
1127
1128             /**************************
1129              * CALCULATE INTERACTIONS *
1130              **************************/
1131
1132             r21              = rsq21*rinv21;
1133
1134             /* Calculate table index by multiplying r with table scale and truncate to integer */
1135             rt               = r21*vftabscale;
1136             vfitab           = rt;
1137             vfeps            = rt-vfitab;
1138             vfitab           = 3*4*vfitab;
1139
1140             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1141             F                = vftab[vfitab+1];
1142             Geps             = vfeps*vftab[vfitab+2];
1143             Heps2            = vfeps*vfeps*vftab[vfitab+3];
1144             Fp               = F+Geps+Heps2;
1145             FF               = Fp+Geps+2.0*Heps2;
1146             felec            = -qq21*FF*vftabscale*rinv21;
1147
1148             fscal            = felec;
1149
1150             /* Calculate temporary vectorial force */
1151             tx               = fscal*dx21;
1152             ty               = fscal*dy21;
1153             tz               = fscal*dz21;
1154
1155             /* Update vectorial force */
1156             fix2            += tx;
1157             fiy2            += ty;
1158             fiz2            += tz;
1159             f[j_coord_offset+DIM*1+XX] -= tx;
1160             f[j_coord_offset+DIM*1+YY] -= ty;
1161             f[j_coord_offset+DIM*1+ZZ] -= tz;
1162
1163             /**************************
1164              * CALCULATE INTERACTIONS *
1165              **************************/
1166
1167             r22              = rsq22*rinv22;
1168
1169             /* Calculate table index by multiplying r with table scale and truncate to integer */
1170             rt               = r22*vftabscale;
1171             vfitab           = rt;
1172             vfeps            = rt-vfitab;
1173             vfitab           = 3*4*vfitab;
1174
1175             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1176             F                = vftab[vfitab+1];
1177             Geps             = vfeps*vftab[vfitab+2];
1178             Heps2            = vfeps*vfeps*vftab[vfitab+3];
1179             Fp               = F+Geps+Heps2;
1180             FF               = Fp+Geps+2.0*Heps2;
1181             felec            = -qq22*FF*vftabscale*rinv22;
1182
1183             fscal            = felec;
1184
1185             /* Calculate temporary vectorial force */
1186             tx               = fscal*dx22;
1187             ty               = fscal*dy22;
1188             tz               = fscal*dz22;
1189
1190             /* Update vectorial force */
1191             fix2            += tx;
1192             fiy2            += ty;
1193             fiz2            += tz;
1194             f[j_coord_offset+DIM*2+XX] -= tx;
1195             f[j_coord_offset+DIM*2+YY] -= ty;
1196             f[j_coord_offset+DIM*2+ZZ] -= tz;
1197
1198             /**************************
1199              * CALCULATE INTERACTIONS *
1200              **************************/
1201
1202             r23              = rsq23*rinv23;
1203
1204             /* Calculate table index by multiplying r with table scale and truncate to integer */
1205             rt               = r23*vftabscale;
1206             vfitab           = rt;
1207             vfeps            = rt-vfitab;
1208             vfitab           = 3*4*vfitab;
1209
1210             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1211             F                = vftab[vfitab+1];
1212             Geps             = vfeps*vftab[vfitab+2];
1213             Heps2            = vfeps*vfeps*vftab[vfitab+3];
1214             Fp               = F+Geps+Heps2;
1215             FF               = Fp+Geps+2.0*Heps2;
1216             felec            = -qq23*FF*vftabscale*rinv23;
1217
1218             fscal            = felec;
1219
1220             /* Calculate temporary vectorial force */
1221             tx               = fscal*dx23;
1222             ty               = fscal*dy23;
1223             tz               = fscal*dz23;
1224
1225             /* Update vectorial force */
1226             fix2            += tx;
1227             fiy2            += ty;
1228             fiz2            += tz;
1229             f[j_coord_offset+DIM*3+XX] -= tx;
1230             f[j_coord_offset+DIM*3+YY] -= ty;
1231             f[j_coord_offset+DIM*3+ZZ] -= tz;
1232
1233             /**************************
1234              * CALCULATE INTERACTIONS *
1235              **************************/
1236
1237             r31              = rsq31*rinv31;
1238
1239             /* Calculate table index by multiplying r with table scale and truncate to integer */
1240             rt               = r31*vftabscale;
1241             vfitab           = rt;
1242             vfeps            = rt-vfitab;
1243             vfitab           = 3*4*vfitab;
1244
1245             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1246             F                = vftab[vfitab+1];
1247             Geps             = vfeps*vftab[vfitab+2];
1248             Heps2            = vfeps*vfeps*vftab[vfitab+3];
1249             Fp               = F+Geps+Heps2;
1250             FF               = Fp+Geps+2.0*Heps2;
1251             felec            = -qq31*FF*vftabscale*rinv31;
1252
1253             fscal            = felec;
1254
1255             /* Calculate temporary vectorial force */
1256             tx               = fscal*dx31;
1257             ty               = fscal*dy31;
1258             tz               = fscal*dz31;
1259
1260             /* Update vectorial force */
1261             fix3            += tx;
1262             fiy3            += ty;
1263             fiz3            += tz;
1264             f[j_coord_offset+DIM*1+XX] -= tx;
1265             f[j_coord_offset+DIM*1+YY] -= ty;
1266             f[j_coord_offset+DIM*1+ZZ] -= tz;
1267
1268             /**************************
1269              * CALCULATE INTERACTIONS *
1270              **************************/
1271
1272             r32              = rsq32*rinv32;
1273
1274             /* Calculate table index by multiplying r with table scale and truncate to integer */
1275             rt               = r32*vftabscale;
1276             vfitab           = rt;
1277             vfeps            = rt-vfitab;
1278             vfitab           = 3*4*vfitab;
1279
1280             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1281             F                = vftab[vfitab+1];
1282             Geps             = vfeps*vftab[vfitab+2];
1283             Heps2            = vfeps*vfeps*vftab[vfitab+3];
1284             Fp               = F+Geps+Heps2;
1285             FF               = Fp+Geps+2.0*Heps2;
1286             felec            = -qq32*FF*vftabscale*rinv32;
1287
1288             fscal            = felec;
1289
1290             /* Calculate temporary vectorial force */
1291             tx               = fscal*dx32;
1292             ty               = fscal*dy32;
1293             tz               = fscal*dz32;
1294
1295             /* Update vectorial force */
1296             fix3            += tx;
1297             fiy3            += ty;
1298             fiz3            += tz;
1299             f[j_coord_offset+DIM*2+XX] -= tx;
1300             f[j_coord_offset+DIM*2+YY] -= ty;
1301             f[j_coord_offset+DIM*2+ZZ] -= tz;
1302
1303             /**************************
1304              * CALCULATE INTERACTIONS *
1305              **************************/
1306
1307             r33              = rsq33*rinv33;
1308
1309             /* Calculate table index by multiplying r with table scale and truncate to integer */
1310             rt               = r33*vftabscale;
1311             vfitab           = rt;
1312             vfeps            = rt-vfitab;
1313             vfitab           = 3*4*vfitab;
1314
1315             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1316             F                = vftab[vfitab+1];
1317             Geps             = vfeps*vftab[vfitab+2];
1318             Heps2            = vfeps*vfeps*vftab[vfitab+3];
1319             Fp               = F+Geps+Heps2;
1320             FF               = Fp+Geps+2.0*Heps2;
1321             felec            = -qq33*FF*vftabscale*rinv33;
1322
1323             fscal            = felec;
1324
1325             /* Calculate temporary vectorial force */
1326             tx               = fscal*dx33;
1327             ty               = fscal*dy33;
1328             tz               = fscal*dz33;
1329
1330             /* Update vectorial force */
1331             fix3            += tx;
1332             fiy3            += ty;
1333             fiz3            += tz;
1334             f[j_coord_offset+DIM*3+XX] -= tx;
1335             f[j_coord_offset+DIM*3+YY] -= ty;
1336             f[j_coord_offset+DIM*3+ZZ] -= tz;
1337
1338             /* Inner loop uses 380 flops */
1339         }
1340         /* End of innermost loop */
1341
1342         tx = ty = tz = 0;
1343         f[i_coord_offset+DIM*0+XX] += fix0;
1344         f[i_coord_offset+DIM*0+YY] += fiy0;
1345         f[i_coord_offset+DIM*0+ZZ] += fiz0;
1346         tx                         += fix0;
1347         ty                         += fiy0;
1348         tz                         += fiz0;
1349         f[i_coord_offset+DIM*1+XX] += fix1;
1350         f[i_coord_offset+DIM*1+YY] += fiy1;
1351         f[i_coord_offset+DIM*1+ZZ] += fiz1;
1352         tx                         += fix1;
1353         ty                         += fiy1;
1354         tz                         += fiz1;
1355         f[i_coord_offset+DIM*2+XX] += fix2;
1356         f[i_coord_offset+DIM*2+YY] += fiy2;
1357         f[i_coord_offset+DIM*2+ZZ] += fiz2;
1358         tx                         += fix2;
1359         ty                         += fiy2;
1360         tz                         += fiz2;
1361         f[i_coord_offset+DIM*3+XX] += fix3;
1362         f[i_coord_offset+DIM*3+YY] += fiy3;
1363         f[i_coord_offset+DIM*3+ZZ] += fiz3;
1364         tx                         += fix3;
1365         ty                         += fiy3;
1366         tz                         += fiz3;
1367         fshift[i_shift_offset+XX]  += tx;
1368         fshift[i_shift_offset+YY]  += ty;
1369         fshift[i_shift_offset+ZZ]  += tz;
1370
1371         /* Increment number of inner iterations */
1372         inneriter                  += j_index_end - j_index_start;
1373
1374         /* Outer loop uses 39 flops */
1375     }
1376
1377     /* Increment number of outer iterations */
1378     outeriter        += nri;
1379
1380     /* Update outer/inner flops */
1381
1382     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*39 + inneriter*380);
1383 }