src/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecCoul_VdwCSTab_GeomW4W4_c.c

   1 /*
   2  * Note: this file was generated by the Gromacs c kernel generator.
   3  *
   4  *                This source code is part of
   5  *
   6  *                 G   R   O   M   A   C   S
   7  *
   8  * Copyright (c) 2001-2012, The GROMACS Development Team
   9  *
  10  * Gromacs is a library for molecular simulation and trajectory analysis,
  11  * written by Erik Lindahl, David van der Spoel, Berk Hess, and others - for
  12  * a full list of developers and information, check out http://www.gromacs.org
  13  *
  14  * This program is free software; you can redistribute it and/or modify it under
  15  * the terms of the GNU Lesser General Public License as published by the Free
  16  * Software Foundation; either version 2 of the License, or (at your option) any
  17  * later version.
  18  *
  19  * To help fund GROMACS development, we humbly ask that you cite
  20  * the papers people have written on it - you can find them on the website.
  21  */
  22 #ifdef HAVE_CONFIG_H
  23 #include <config.h>
  24 #endif
  25
  26 #include <math.h>
  27
  28 #include "../nb_kernel.h"
  29 #include "types/simple.h"
  30 #include "vec.h"
  31 #include "nrnb.h"
  32
  33 /*
  34  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwCSTab_GeomW4W4_VF_c
  35  * Electrostatics interaction: Coulomb
  36  * VdW interaction:            CubicSplineTable
  37  * Geometry:                   Water4-Water4
  38  * Calculate force/pot:        PotentialAndForce
  39  */
  40 void
  41 nb_kernel_ElecCoul_VdwCSTab_GeomW4W4_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              vdwioffset3;
  63     real             ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  64     int              vdwjidx0;
  65     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  66     int              vdwjidx1;
  67     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  68     int              vdwjidx2;
  69     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  70     int              vdwjidx3;
  71     real             jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
  72     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
  73     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
  74     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
  75     real             dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13,cexp1_13,cexp2_13;
  76     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
  77     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
  78     real             dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23,cexp1_23,cexp2_23;
  79     real             dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31,cexp1_31,cexp2_31;
  80     real             dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32,cexp1_32,cexp2_32;
  81     real             dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33,cexp1_33,cexp2_33;
  82     real             velec,felec,velecsum,facel,crf,krf,krf2;
  83     real             *charge;
  84     int              nvdwtype;
  85     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
  86     int              *vdwtype;
  87     real             *vdwparam;
  88     int              vfitab;
  89     real             rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF;
  90     real             *vftab;
  91
  92     x                = xx[0];
  93     f                = ff[0];
  94
  95     nri              = nlist->nri;
  96     iinr             = nlist->iinr;
  97     jindex           = nlist->jindex;
  98     jjnr             = nlist->jjnr;
  99     shiftidx         = nlist->shift;
 100     gid              = nlist->gid;
 101     shiftvec         = fr->shift_vec[0];
 102     fshift           = fr->fshift[0];
 103     facel            = fr->epsfac;
 104     charge           = mdatoms->chargeA;
 105     nvdwtype         = fr->ntype;
 106     vdwparam         = fr->nbfp;
 107     vdwtype          = mdatoms->typeA;
 108
 109     vftab            = kernel_data->table_vdw->data;
 110     vftabscale       = kernel_data->table_vdw->scale;
 111
 112     /* Setup water-specific parameters */
 113     inr              = nlist->iinr[0];
 114     iq1              = facel*charge[inr+1];
 115     iq2              = facel*charge[inr+2];
 116     iq3              = facel*charge[inr+3];
 117     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 118
 119     jq1              = charge[inr+1];
 120     jq2              = charge[inr+2];
 121     jq3              = charge[inr+3];
 122     vdwjidx0         = 2*vdwtype[inr+0];
 123     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 124     c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 125     qq11             = iq1*jq1;
 126     qq12             = iq1*jq2;
 127     qq13             = iq1*jq3;
 128     qq21             = iq2*jq1;
 129     qq22             = iq2*jq2;
 130     qq23             = iq2*jq3;
 131     qq31             = iq3*jq1;
 132     qq32             = iq3*jq2;
 133     qq33             = iq3*jq3;
 134
 135     outeriter        = 0;
 136     inneriter        = 0;
 137
 138     /* Start outer loop over neighborlists */
 139     for(iidx=0; iidx<nri; iidx++)
 140     {
 141         /* Load shift vector for this list */
 142         i_shift_offset   = DIM*shiftidx[iidx];
 143         shX              = shiftvec[i_shift_offset+XX];
 144         shY              = shiftvec[i_shift_offset+YY];
 145         shZ              = shiftvec[i_shift_offset+ZZ];
 146
 147         /* Load limits for loop over neighbors */
 148         j_index_start    = jindex[iidx];
 149         j_index_end      = jindex[iidx+1];
 150
 151         /* Get outer coordinate index */
 152         inr              = iinr[iidx];
 153         i_coord_offset   = DIM*inr;
 154
 155         /* Load i particle coords and add shift vector */
 156         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 157         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 158         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 159         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 160         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 161         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 162         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 163         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 164         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 165         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 166         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 167         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 168
 169         fix0             = 0.0;
 170         fiy0             = 0.0;
 171         fiz0             = 0.0;
 172         fix1             = 0.0;
 173         fiy1             = 0.0;
 174         fiz1             = 0.0;
 175         fix2             = 0.0;
 176         fiy2             = 0.0;
 177         fiz2             = 0.0;
 178         fix3             = 0.0;
 179         fiy3             = 0.0;
 180         fiz3             = 0.0;
 181
 182         /* Reset potential sums */
 183         velecsum         = 0.0;
 184         vvdwsum          = 0.0;
 185
 186         /* Start inner kernel loop */
 187         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 188         {
 189             /* Get j neighbor index, and coordinate index */
 190             jnr              = jjnr[jidx];
 191             j_coord_offset   = DIM*jnr;
 192
 193             /* load j atom coordinates */
 194             jx0              = x[j_coord_offset+DIM*0+XX];
 195             jy0              = x[j_coord_offset+DIM*0+YY];
 196             jz0              = x[j_coord_offset+DIM*0+ZZ];
 197             jx1              = x[j_coord_offset+DIM*1+XX];
 198             jy1              = x[j_coord_offset+DIM*1+YY];
 199             jz1              = x[j_coord_offset+DIM*1+ZZ];
 200             jx2              = x[j_coord_offset+DIM*2+XX];
 201             jy2              = x[j_coord_offset+DIM*2+YY];
 202             jz2              = x[j_coord_offset+DIM*2+ZZ];
 203             jx3              = x[j_coord_offset+DIM*3+XX];
 204             jy3              = x[j_coord_offset+DIM*3+YY];
 205             jz3              = x[j_coord_offset+DIM*3+ZZ];
 206
 207             /* Calculate displacement vector */
 208             dx00             = ix0 - jx0;
 209             dy00             = iy0 - jy0;
 210             dz00             = iz0 - jz0;
 211             dx11             = ix1 - jx1;
 212             dy11             = iy1 - jy1;
 213             dz11             = iz1 - jz1;
 214             dx12             = ix1 - jx2;
 215             dy12             = iy1 - jy2;
 216             dz12             = iz1 - jz2;
 217             dx13             = ix1 - jx3;
 218             dy13             = iy1 - jy3;
 219             dz13             = iz1 - jz3;
 220             dx21             = ix2 - jx1;
 221             dy21             = iy2 - jy1;
 222             dz21             = iz2 - jz1;
 223             dx22             = ix2 - jx2;
 224             dy22             = iy2 - jy2;
 225             dz22             = iz2 - jz2;
 226             dx23             = ix2 - jx3;
 227             dy23             = iy2 - jy3;
 228             dz23             = iz2 - jz3;
 229             dx31             = ix3 - jx1;
 230             dy31             = iy3 - jy1;
 231             dz31             = iz3 - jz1;
 232             dx32             = ix3 - jx2;
 233             dy32             = iy3 - jy2;
 234             dz32             = iz3 - jz2;
 235             dx33             = ix3 - jx3;
 236             dy33             = iy3 - jy3;
 237             dz33             = iz3 - jz3;
 238
 239             /* Calculate squared distance and things based on it */
 240             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 241             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 242             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 243             rsq13            = dx13*dx13+dy13*dy13+dz13*dz13;
 244             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 245             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 246             rsq23            = dx23*dx23+dy23*dy23+dz23*dz23;
 247             rsq31            = dx31*dx31+dy31*dy31+dz31*dz31;
 248             rsq32            = dx32*dx32+dy32*dy32+dz32*dz32;
 249             rsq33            = dx33*dx33+dy33*dy33+dz33*dz33;
 250
 251             rinv00           = gmx_invsqrt(rsq00);
 252             rinv11           = gmx_invsqrt(rsq11);
 253             rinv12           = gmx_invsqrt(rsq12);
 254             rinv13           = gmx_invsqrt(rsq13);
 255             rinv21           = gmx_invsqrt(rsq21);
 256             rinv22           = gmx_invsqrt(rsq22);
 257             rinv23           = gmx_invsqrt(rsq23);
 258             rinv31           = gmx_invsqrt(rsq31);
 259             rinv32           = gmx_invsqrt(rsq32);
 260             rinv33           = gmx_invsqrt(rsq33);
 261
 262             rinvsq11         = rinv11*rinv11;
 263             rinvsq12         = rinv12*rinv12;
 264             rinvsq13         = rinv13*rinv13;
 265             rinvsq21         = rinv21*rinv21;
 266             rinvsq22         = rinv22*rinv22;
 267             rinvsq23         = rinv23*rinv23;
 268             rinvsq31         = rinv31*rinv31;
 269             rinvsq32         = rinv32*rinv32;
 270             rinvsq33         = rinv33*rinv33;
 271
 272             /**************************
 273              * CALCULATE INTERACTIONS *
 274              **************************/
 275
 276             r00              = rsq00*rinv00;
 277
 278             /* Calculate table index by multiplying r with table scale and truncate to integer */
 279             rt               = r00*vftabscale;
 280             vfitab           = rt;
 281             vfeps            = rt-vfitab;
 282             vfitab           = 2*4*vfitab;
 283
 284             /* CUBIC SPLINE TABLE DISPERSION */
 285             vfitab          += 0;
 286             Y                = vftab[vfitab];
 287             F                = vftab[vfitab+1];
 288             Geps             = vfeps*vftab[vfitab+2];
 289             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 290             Fp               = F+Geps+Heps2;
 291             VV               = Y+vfeps*Fp;
 292             vvdw6            = c6_00*VV;
 293             FF               = Fp+Geps+2.0*Heps2;
 294             fvdw6            = c6_00*FF;
 295
 296             /* CUBIC SPLINE TABLE REPULSION */
 297             Y                = vftab[vfitab+4];
 298             F                = vftab[vfitab+5];
 299             Geps             = vfeps*vftab[vfitab+6];
 300             Heps2            = vfeps*vfeps*vftab[vfitab+7];
 301             Fp               = F+Geps+Heps2;
 302             VV               = Y+vfeps*Fp;
 303             vvdw12           = c12_00*VV;
 304             FF               = Fp+Geps+2.0*Heps2;
 305             fvdw12           = c12_00*FF;
 306             vvdw             = vvdw12+vvdw6;
 307             fvdw             = -(fvdw6+fvdw12)*vftabscale*rinv00;
 308
 309             /* Update potential sums from outer loop */
 310             vvdwsum         += vvdw;
 311
 312             fscal            = fvdw;
 313
 314             /* Calculate temporary vectorial force */
 315             tx               = fscal*dx00;
 316             ty               = fscal*dy00;
 317             tz               = fscal*dz00;
 318
 319             /* Update vectorial force */
 320             fix0            += tx;
 321             fiy0            += ty;
 322             fiz0            += tz;
 323             f[j_coord_offset+DIM*0+XX] -= tx;
 324             f[j_coord_offset+DIM*0+YY] -= ty;
 325             f[j_coord_offset+DIM*0+ZZ] -= tz;
 326
 327             /**************************
 328              * CALCULATE INTERACTIONS *
 329              **************************/
 330
 331             /* COULOMB ELECTROSTATICS */
 332             velec            = qq11*rinv11;
 333             felec            = velec*rinvsq11;
 334
 335             /* Update potential sums from outer loop */
 336             velecsum        += velec;
 337
 338             fscal            = felec;
 339
 340             /* Calculate temporary vectorial force */
 341             tx               = fscal*dx11;
 342             ty               = fscal*dy11;
 343             tz               = fscal*dz11;
 344
 345             /* Update vectorial force */
 346             fix1            += tx;
 347             fiy1            += ty;
 348             fiz1            += tz;
 349             f[j_coord_offset+DIM*1+XX] -= tx;
 350             f[j_coord_offset+DIM*1+YY] -= ty;
 351             f[j_coord_offset+DIM*1+ZZ] -= tz;
 352
 353             /**************************
 354              * CALCULATE INTERACTIONS *
 355              **************************/
 356
 357             /* COULOMB ELECTROSTATICS */
 358             velec            = qq12*rinv12;
 359             felec            = velec*rinvsq12;
 360
 361             /* Update potential sums from outer loop */
 362             velecsum        += velec;
 363
 364             fscal            = felec;
 365
 366             /* Calculate temporary vectorial force */
 367             tx               = fscal*dx12;
 368             ty               = fscal*dy12;
 369             tz               = fscal*dz12;
 370
 371             /* Update vectorial force */
 372             fix1            += tx;
 373             fiy1            += ty;
 374             fiz1            += tz;
 375             f[j_coord_offset+DIM*2+XX] -= tx;
 376             f[j_coord_offset+DIM*2+YY] -= ty;
 377             f[j_coord_offset+DIM*2+ZZ] -= tz;
 378
 379             /**************************
 380              * CALCULATE INTERACTIONS *
 381              **************************/
 382
 383             /* COULOMB ELECTROSTATICS */
 384             velec            = qq13*rinv13;
 385             felec            = velec*rinvsq13;
 386
 387             /* Update potential sums from outer loop */
 388             velecsum        += velec;
 389
 390             fscal            = felec;
 391
 392             /* Calculate temporary vectorial force */
 393             tx               = fscal*dx13;
 394             ty               = fscal*dy13;
 395             tz               = fscal*dz13;
 396
 397             /* Update vectorial force */
 398             fix1            += tx;
 399             fiy1            += ty;
 400             fiz1            += tz;
 401             f[j_coord_offset+DIM*3+XX] -= tx;
 402             f[j_coord_offset+DIM*3+YY] -= ty;
 403             f[j_coord_offset+DIM*3+ZZ] -= tz;
 404
 405             /**************************
 406              * CALCULATE INTERACTIONS *
 407              **************************/
 408
 409             /* COULOMB ELECTROSTATICS */
 410             velec            = qq21*rinv21;
 411             felec            = velec*rinvsq21;
 412
 413             /* Update potential sums from outer loop */
 414             velecsum        += velec;
 415
 416             fscal            = felec;
 417
 418             /* Calculate temporary vectorial force */
 419             tx               = fscal*dx21;
 420             ty               = fscal*dy21;
 421             tz               = fscal*dz21;
 422
 423             /* Update vectorial force */
 424             fix2            += tx;
 425             fiy2            += ty;
 426             fiz2            += tz;
 427             f[j_coord_offset+DIM*1+XX] -= tx;
 428             f[j_coord_offset+DIM*1+YY] -= ty;
 429             f[j_coord_offset+DIM*1+ZZ] -= tz;
 430
 431             /**************************
 432              * CALCULATE INTERACTIONS *
 433              **************************/
 434
 435             /* COULOMB ELECTROSTATICS */
 436             velec            = qq22*rinv22;
 437             felec            = velec*rinvsq22;
 438
 439             /* Update potential sums from outer loop */
 440             velecsum        += velec;
 441
 442             fscal            = felec;
 443
 444             /* Calculate temporary vectorial force */
 445             tx               = fscal*dx22;
 446             ty               = fscal*dy22;
 447             tz               = fscal*dz22;
 448
 449             /* Update vectorial force */
 450             fix2            += tx;
 451             fiy2            += ty;
 452             fiz2            += tz;
 453             f[j_coord_offset+DIM*2+XX] -= tx;
 454             f[j_coord_offset+DIM*2+YY] -= ty;
 455             f[j_coord_offset+DIM*2+ZZ] -= tz;
 456
 457             /**************************
 458              * CALCULATE INTERACTIONS *
 459              **************************/
 460
 461             /* COULOMB ELECTROSTATICS */
 462             velec            = qq23*rinv23;
 463             felec            = velec*rinvsq23;
 464
 465             /* Update potential sums from outer loop */
 466             velecsum        += velec;
 467
 468             fscal            = felec;
 469
 470             /* Calculate temporary vectorial force */
 471             tx               = fscal*dx23;
 472             ty               = fscal*dy23;
 473             tz               = fscal*dz23;
 474
 475             /* Update vectorial force */
 476             fix2            += tx;
 477             fiy2            += ty;
 478             fiz2            += tz;
 479             f[j_coord_offset+DIM*3+XX] -= tx;
 480             f[j_coord_offset+DIM*3+YY] -= ty;
 481             f[j_coord_offset+DIM*3+ZZ] -= tz;
 482
 483             /**************************
 484              * CALCULATE INTERACTIONS *
 485              **************************/
 486
 487             /* COULOMB ELECTROSTATICS */
 488             velec            = qq31*rinv31;
 489             felec            = velec*rinvsq31;
 490
 491             /* Update potential sums from outer loop */
 492             velecsum        += velec;
 493
 494             fscal            = felec;
 495
 496             /* Calculate temporary vectorial force */
 497             tx               = fscal*dx31;
 498             ty               = fscal*dy31;
 499             tz               = fscal*dz31;
 500
 501             /* Update vectorial force */
 502             fix3            += tx;
 503             fiy3            += ty;
 504             fiz3            += tz;
 505             f[j_coord_offset+DIM*1+XX] -= tx;
 506             f[j_coord_offset+DIM*1+YY] -= ty;
 507             f[j_coord_offset+DIM*1+ZZ] -= tz;
 508
 509             /**************************
 510              * CALCULATE INTERACTIONS *
 511              **************************/
 512
 513             /* COULOMB ELECTROSTATICS */
 514             velec            = qq32*rinv32;
 515             felec            = velec*rinvsq32;
 516
 517             /* Update potential sums from outer loop */
 518             velecsum        += velec;
 519
 520             fscal            = felec;
 521
 522             /* Calculate temporary vectorial force */
 523             tx               = fscal*dx32;
 524             ty               = fscal*dy32;
 525             tz               = fscal*dz32;
 526
 527             /* Update vectorial force */
 528             fix3            += tx;
 529             fiy3            += ty;
 530             fiz3            += tz;
 531             f[j_coord_offset+DIM*2+XX] -= tx;
 532             f[j_coord_offset+DIM*2+YY] -= ty;
 533             f[j_coord_offset+DIM*2+ZZ] -= tz;
 534
 535             /**************************
 536              * CALCULATE INTERACTIONS *
 537              **************************/
 538
 539             /* COULOMB ELECTROSTATICS */
 540             velec            = qq33*rinv33;
 541             felec            = velec*rinvsq33;
 542
 543             /* Update potential sums from outer loop */
 544             velecsum        += velec;
 545
 546             fscal            = felec;
 547
 548             /* Calculate temporary vectorial force */
 549             tx               = fscal*dx33;
 550             ty               = fscal*dy33;
 551             tz               = fscal*dz33;
 552
 553             /* Update vectorial force */
 554             fix3            += tx;
 555             fiy3            += ty;
 556             fiz3            += tz;
 557             f[j_coord_offset+DIM*3+XX] -= tx;
 558             f[j_coord_offset+DIM*3+YY] -= ty;
 559             f[j_coord_offset+DIM*3+ZZ] -= tz;
 560
 561             /* Inner loop uses 298 flops */
 562         }
 563         /* End of innermost loop */
 564
 565         tx = ty = tz = 0;
 566         f[i_coord_offset+DIM*0+XX] += fix0;
 567         f[i_coord_offset+DIM*0+YY] += fiy0;
 568         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 569         tx                         += fix0;
 570         ty                         += fiy0;
 571         tz                         += fiz0;
 572         f[i_coord_offset+DIM*1+XX] += fix1;
 573         f[i_coord_offset+DIM*1+YY] += fiy1;
 574         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 575         tx                         += fix1;
 576         ty                         += fiy1;
 577         tz                         += fiz1;
 578         f[i_coord_offset+DIM*2+XX] += fix2;
 579         f[i_coord_offset+DIM*2+YY] += fiy2;
 580         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 581         tx                         += fix2;
 582         ty                         += fiy2;
 583         tz                         += fiz2;
 584         f[i_coord_offset+DIM*3+XX] += fix3;
 585         f[i_coord_offset+DIM*3+YY] += fiy3;
 586         f[i_coord_offset+DIM*3+ZZ] += fiz3;
 587         tx                         += fix3;
 588         ty                         += fiy3;
 589         tz                         += fiz3;
 590         fshift[i_shift_offset+XX]  += tx;
 591         fshift[i_shift_offset+YY]  += ty;
 592         fshift[i_shift_offset+ZZ]  += tz;
 593
 594         ggid                        = gid[iidx];
 595         /* Update potential energies */
 596         kernel_data->energygrp_elec[ggid] += velecsum;
 597         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 598
 599         /* Increment number of inner iterations */
 600         inneriter                  += j_index_end - j_index_start;
 601
 602         /* Outer loop uses 41 flops */
 603     }
 604
 605     /* Increment number of outer iterations */
 606     outeriter        += nri;
 607
 608     /* Update outer/inner flops */
 609
 610     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*41 + inneriter*298);
 611 }
 612 /*
 613  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwCSTab_GeomW4W4_F_c
 614  * Electrostatics interaction: Coulomb
 615  * VdW interaction:            CubicSplineTable
 616  * Geometry:                   Water4-Water4
 617  * Calculate force/pot:        Force
 618  */
 619 void
 620 nb_kernel_ElecCoul_VdwCSTab_GeomW4W4_F_c
 621                     (t_nblist * gmx_restrict                nlist,
 622                      rvec * gmx_restrict                    xx,
 623                      rvec * gmx_restrict                    ff,
 624                      t_forcerec * gmx_restrict              fr,
 625                      t_mdatoms * gmx_restrict               mdatoms,
 626                      nb_kernel_data_t * gmx_restrict        kernel_data,
 627                      t_nrnb * gmx_restrict                  nrnb)
 628 {
 629     int              i_shift_offset,i_coord_offset,j_coord_offset;
 630     int              j_index_start,j_index_end;
 631     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 632     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 633     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 634     real             *shiftvec,*fshift,*x,*f;
 635     int              vdwioffset0;
 636     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 637     int              vdwioffset1;
 638     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 639     int              vdwioffset2;
 640     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 641     int              vdwioffset3;
 642     real             ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 643     int              vdwjidx0;
 644     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 645     int              vdwjidx1;
 646     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
 647     int              vdwjidx2;
 648     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
 649     int              vdwjidx3;
 650     real             jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
 651     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 652     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
 653     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
 654     real             dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13,cexp1_13,cexp2_13;
 655     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
 656     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
 657     real             dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23,cexp1_23,cexp2_23;
 658     real             dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31,cexp1_31,cexp2_31;
 659     real             dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32,cexp1_32,cexp2_32;
 660     real             dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33,cexp1_33,cexp2_33;
 661     real             velec,felec,velecsum,facel,crf,krf,krf2;
 662     real             *charge;
 663     int              nvdwtype;
 664     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 665     int              *vdwtype;
 666     real             *vdwparam;
 667     int              vfitab;
 668     real             rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF;
 669     real             *vftab;
 670
 671     x                = xx[0];
 672     f                = ff[0];
 673
 674     nri              = nlist->nri;
 675     iinr             = nlist->iinr;
 676     jindex           = nlist->jindex;
 677     jjnr             = nlist->jjnr;
 678     shiftidx         = nlist->shift;
 679     gid              = nlist->gid;
 680     shiftvec         = fr->shift_vec[0];
 681     fshift           = fr->fshift[0];
 682     facel            = fr->epsfac;
 683     charge           = mdatoms->chargeA;
 684     nvdwtype         = fr->ntype;
 685     vdwparam         = fr->nbfp;
 686     vdwtype          = mdatoms->typeA;
 687
 688     vftab            = kernel_data->table_vdw->data;
 689     vftabscale       = kernel_data->table_vdw->scale;
 690
 691     /* Setup water-specific parameters */
 692     inr              = nlist->iinr[0];
 693     iq1              = facel*charge[inr+1];
 694     iq2              = facel*charge[inr+2];
 695     iq3              = facel*charge[inr+3];
 696     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 697
 698     jq1              = charge[inr+1];
 699     jq2              = charge[inr+2];
 700     jq3              = charge[inr+3];
 701     vdwjidx0         = 2*vdwtype[inr+0];
 702     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 703     c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 704     qq11             = iq1*jq1;
 705     qq12             = iq1*jq2;
 706     qq13             = iq1*jq3;
 707     qq21             = iq2*jq1;
 708     qq22             = iq2*jq2;
 709     qq23             = iq2*jq3;
 710     qq31             = iq3*jq1;
 711     qq32             = iq3*jq2;
 712     qq33             = iq3*jq3;
 713
 714     outeriter        = 0;
 715     inneriter        = 0;
 716
 717     /* Start outer loop over neighborlists */
 718     for(iidx=0; iidx<nri; iidx++)
 719     {
 720         /* Load shift vector for this list */
 721         i_shift_offset   = DIM*shiftidx[iidx];
 722         shX              = shiftvec[i_shift_offset+XX];
 723         shY              = shiftvec[i_shift_offset+YY];
 724         shZ              = shiftvec[i_shift_offset+ZZ];
 725
 726         /* Load limits for loop over neighbors */
 727         j_index_start    = jindex[iidx];
 728         j_index_end      = jindex[iidx+1];
 729
 730         /* Get outer coordinate index */
 731         inr              = iinr[iidx];
 732         i_coord_offset   = DIM*inr;
 733
 734         /* Load i particle coords and add shift vector */
 735         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 736         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 737         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 738         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 739         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 740         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 741         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 742         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 743         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 744         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 745         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 746         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 747
 748         fix0             = 0.0;
 749         fiy0             = 0.0;
 750         fiz0             = 0.0;
 751         fix1             = 0.0;
 752         fiy1             = 0.0;
 753         fiz1             = 0.0;
 754         fix2             = 0.0;
 755         fiy2             = 0.0;
 756         fiz2             = 0.0;
 757         fix3             = 0.0;
 758         fiy3             = 0.0;
 759         fiz3             = 0.0;
 760
 761         /* Start inner kernel loop */
 762         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 763         {
 764             /* Get j neighbor index, and coordinate index */
 765             jnr              = jjnr[jidx];
 766             j_coord_offset   = DIM*jnr;
 767
 768             /* load j atom coordinates */
 769             jx0              = x[j_coord_offset+DIM*0+XX];
 770             jy0              = x[j_coord_offset+DIM*0+YY];
 771             jz0              = x[j_coord_offset+DIM*0+ZZ];
 772             jx1              = x[j_coord_offset+DIM*1+XX];
 773             jy1              = x[j_coord_offset+DIM*1+YY];
 774             jz1              = x[j_coord_offset+DIM*1+ZZ];
 775             jx2              = x[j_coord_offset+DIM*2+XX];
 776             jy2              = x[j_coord_offset+DIM*2+YY];
 777             jz2              = x[j_coord_offset+DIM*2+ZZ];
 778             jx3              = x[j_coord_offset+DIM*3+XX];
 779             jy3              = x[j_coord_offset+DIM*3+YY];
 780             jz3              = x[j_coord_offset+DIM*3+ZZ];
 781
 782             /* Calculate displacement vector */
 783             dx00             = ix0 - jx0;
 784             dy00             = iy0 - jy0;
 785             dz00             = iz0 - jz0;
 786             dx11             = ix1 - jx1;
 787             dy11             = iy1 - jy1;
 788             dz11             = iz1 - jz1;
 789             dx12             = ix1 - jx2;
 790             dy12             = iy1 - jy2;
 791             dz12             = iz1 - jz2;
 792             dx13             = ix1 - jx3;
 793             dy13             = iy1 - jy3;
 794             dz13             = iz1 - jz3;
 795             dx21             = ix2 - jx1;
 796             dy21             = iy2 - jy1;
 797             dz21             = iz2 - jz1;
 798             dx22             = ix2 - jx2;
 799             dy22             = iy2 - jy2;
 800             dz22             = iz2 - jz2;
 801             dx23             = ix2 - jx3;
 802             dy23             = iy2 - jy3;
 803             dz23             = iz2 - jz3;
 804             dx31             = ix3 - jx1;
 805             dy31             = iy3 - jy1;
 806             dz31             = iz3 - jz1;
 807             dx32             = ix3 - jx2;
 808             dy32             = iy3 - jy2;
 809             dz32             = iz3 - jz2;
 810             dx33             = ix3 - jx3;
 811             dy33             = iy3 - jy3;
 812             dz33             = iz3 - jz3;
 813
 814             /* Calculate squared distance and things based on it */
 815             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 816             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 817             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 818             rsq13            = dx13*dx13+dy13*dy13+dz13*dz13;
 819             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 820             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 821             rsq23            = dx23*dx23+dy23*dy23+dz23*dz23;
 822             rsq31            = dx31*dx31+dy31*dy31+dz31*dz31;
 823             rsq32            = dx32*dx32+dy32*dy32+dz32*dz32;
 824             rsq33            = dx33*dx33+dy33*dy33+dz33*dz33;
 825
 826             rinv00           = gmx_invsqrt(rsq00);
 827             rinv11           = gmx_invsqrt(rsq11);
 828             rinv12           = gmx_invsqrt(rsq12);
 829             rinv13           = gmx_invsqrt(rsq13);
 830             rinv21           = gmx_invsqrt(rsq21);
 831             rinv22           = gmx_invsqrt(rsq22);
 832             rinv23           = gmx_invsqrt(rsq23);
 833             rinv31           = gmx_invsqrt(rsq31);
 834             rinv32           = gmx_invsqrt(rsq32);
 835             rinv33           = gmx_invsqrt(rsq33);
 836
 837             rinvsq11         = rinv11*rinv11;
 838             rinvsq12         = rinv12*rinv12;
 839             rinvsq13         = rinv13*rinv13;
 840             rinvsq21         = rinv21*rinv21;
 841             rinvsq22         = rinv22*rinv22;
 842             rinvsq23         = rinv23*rinv23;
 843             rinvsq31         = rinv31*rinv31;
 844             rinvsq32         = rinv32*rinv32;
 845             rinvsq33         = rinv33*rinv33;
 846
 847             /**************************
 848              * CALCULATE INTERACTIONS *
 849              **************************/
 850
 851             r00              = rsq00*rinv00;
 852
 853             /* Calculate table index by multiplying r with table scale and truncate to integer */
 854             rt               = r00*vftabscale;
 855             vfitab           = rt;
 856             vfeps            = rt-vfitab;
 857             vfitab           = 2*4*vfitab;
 858
 859             /* CUBIC SPLINE TABLE DISPERSION */
 860             vfitab          += 0;
 861             F                = vftab[vfitab+1];
 862             Geps             = vfeps*vftab[vfitab+2];
 863             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 864             Fp               = F+Geps+Heps2;
 865             FF               = Fp+Geps+2.0*Heps2;
 866             fvdw6            = c6_00*FF;
 867
 868             /* CUBIC SPLINE TABLE REPULSION */
 869             F                = vftab[vfitab+5];
 870             Geps             = vfeps*vftab[vfitab+6];
 871             Heps2            = vfeps*vfeps*vftab[vfitab+7];
 872             Fp               = F+Geps+Heps2;
 873             FF               = Fp+Geps+2.0*Heps2;
 874             fvdw12           = c12_00*FF;
 875             fvdw             = -(fvdw6+fvdw12)*vftabscale*rinv00;
 876
 877             fscal            = fvdw;
 878
 879             /* Calculate temporary vectorial force */
 880             tx               = fscal*dx00;
 881             ty               = fscal*dy00;
 882             tz               = fscal*dz00;
 883
 884             /* Update vectorial force */
 885             fix0            += tx;
 886             fiy0            += ty;
 887             fiz0            += tz;
 888             f[j_coord_offset+DIM*0+XX] -= tx;
 889             f[j_coord_offset+DIM*0+YY] -= ty;
 890             f[j_coord_offset+DIM*0+ZZ] -= tz;
 891
 892             /**************************
 893              * CALCULATE INTERACTIONS *
 894              **************************/
 895
 896             /* COULOMB ELECTROSTATICS */
 897             velec            = qq11*rinv11;
 898             felec            = velec*rinvsq11;
 899
 900             fscal            = felec;
 901
 902             /* Calculate temporary vectorial force */
 903             tx               = fscal*dx11;
 904             ty               = fscal*dy11;
 905             tz               = fscal*dz11;
 906
 907             /* Update vectorial force */
 908             fix1            += tx;
 909             fiy1            += ty;
 910             fiz1            += tz;
 911             f[j_coord_offset+DIM*1+XX] -= tx;
 912             f[j_coord_offset+DIM*1+YY] -= ty;
 913             f[j_coord_offset+DIM*1+ZZ] -= tz;
 914
 915             /**************************
 916              * CALCULATE INTERACTIONS *
 917              **************************/
 918
 919             /* COULOMB ELECTROSTATICS */
 920             velec            = qq12*rinv12;
 921             felec            = velec*rinvsq12;
 922
 923             fscal            = felec;
 924
 925             /* Calculate temporary vectorial force */
 926             tx               = fscal*dx12;
 927             ty               = fscal*dy12;
 928             tz               = fscal*dz12;
 929
 930             /* Update vectorial force */
 931             fix1            += tx;
 932             fiy1            += ty;
 933             fiz1            += tz;
 934             f[j_coord_offset+DIM*2+XX] -= tx;
 935             f[j_coord_offset+DIM*2+YY] -= ty;
 936             f[j_coord_offset+DIM*2+ZZ] -= tz;
 937
 938             /**************************
 939              * CALCULATE INTERACTIONS *
 940              **************************/
 941
 942             /* COULOMB ELECTROSTATICS */
 943             velec            = qq13*rinv13;
 944             felec            = velec*rinvsq13;
 945
 946             fscal            = felec;
 947
 948             /* Calculate temporary vectorial force */
 949             tx               = fscal*dx13;
 950             ty               = fscal*dy13;
 951             tz               = fscal*dz13;
 952
 953             /* Update vectorial force */
 954             fix1            += tx;
 955             fiy1            += ty;
 956             fiz1            += tz;
 957             f[j_coord_offset+DIM*3+XX] -= tx;
 958             f[j_coord_offset+DIM*3+YY] -= ty;
 959             f[j_coord_offset+DIM*3+ZZ] -= tz;
 960
 961             /**************************
 962              * CALCULATE INTERACTIONS *
 963              **************************/
 964
 965             /* COULOMB ELECTROSTATICS */
 966             velec            = qq21*rinv21;
 967             felec            = velec*rinvsq21;
 968
 969             fscal            = felec;
 970
 971             /* Calculate temporary vectorial force */
 972             tx               = fscal*dx21;
 973             ty               = fscal*dy21;
 974             tz               = fscal*dz21;
 975
 976             /* Update vectorial force */
 977             fix2            += tx;
 978             fiy2            += ty;
 979             fiz2            += tz;
 980             f[j_coord_offset+DIM*1+XX] -= tx;
 981             f[j_coord_offset+DIM*1+YY] -= ty;
 982             f[j_coord_offset+DIM*1+ZZ] -= tz;
 983
 984             /**************************
 985              * CALCULATE INTERACTIONS *
 986              **************************/
 987
 988             /* COULOMB ELECTROSTATICS */
 989             velec            = qq22*rinv22;
 990             felec            = velec*rinvsq22;
 991
 992             fscal            = felec;
 993
 994             /* Calculate temporary vectorial force */
 995             tx               = fscal*dx22;
 996             ty               = fscal*dy22;
 997             tz               = fscal*dz22;
 998
 999             /* Update vectorial force */
1000             fix2            += tx;
1001             fiy2            += ty;
1002             fiz2            += tz;
1003             f[j_coord_offset+DIM*2+XX] -= tx;
1004             f[j_coord_offset+DIM*2+YY] -= ty;
1005             f[j_coord_offset+DIM*2+ZZ] -= tz;
1006
1007             /**************************
1008              * CALCULATE INTERACTIONS *
1009              **************************/
1010
1011             /* COULOMB ELECTROSTATICS */
1012             velec            = qq23*rinv23;
1013             felec            = velec*rinvsq23;
1014
1015             fscal            = felec;
1016
1017             /* Calculate temporary vectorial force */
1018             tx               = fscal*dx23;
1019             ty               = fscal*dy23;
1020             tz               = fscal*dz23;
1021
1022             /* Update vectorial force */
1023             fix2            += tx;
1024             fiy2            += ty;
1025             fiz2            += tz;
1026             f[j_coord_offset+DIM*3+XX] -= tx;
1027             f[j_coord_offset+DIM*3+YY] -= ty;
1028             f[j_coord_offset+DIM*3+ZZ] -= tz;
1029
1030             /**************************
1031              * CALCULATE INTERACTIONS *
1032              **************************/
1033
1034             /* COULOMB ELECTROSTATICS */
1035             velec            = qq31*rinv31;
1036             felec            = velec*rinvsq31;
1037
1038             fscal            = felec;
1039
1040             /* Calculate temporary vectorial force */
1041             tx               = fscal*dx31;
1042             ty               = fscal*dy31;
1043             tz               = fscal*dz31;
1044
1045             /* Update vectorial force */
1046             fix3            += tx;
1047             fiy3            += ty;
1048             fiz3            += tz;
1049             f[j_coord_offset+DIM*1+XX] -= tx;
1050             f[j_coord_offset+DIM*1+YY] -= ty;
1051             f[j_coord_offset+DIM*1+ZZ] -= tz;
1052
1053             /**************************
1054              * CALCULATE INTERACTIONS *
1055              **************************/
1056
1057             /* COULOMB ELECTROSTATICS */
1058             velec            = qq32*rinv32;
1059             felec            = velec*rinvsq32;
1060
1061             fscal            = felec;
1062
1063             /* Calculate temporary vectorial force */
1064             tx               = fscal*dx32;
1065             ty               = fscal*dy32;
1066             tz               = fscal*dz32;
1067
1068             /* Update vectorial force */
1069             fix3            += tx;
1070             fiy3            += ty;
1071             fiz3            += tz;
1072             f[j_coord_offset+DIM*2+XX] -= tx;
1073             f[j_coord_offset+DIM*2+YY] -= ty;
1074             f[j_coord_offset+DIM*2+ZZ] -= tz;
1075
1076             /**************************
1077              * CALCULATE INTERACTIONS *
1078              **************************/
1079
1080             /* COULOMB ELECTROSTATICS */
1081             velec            = qq33*rinv33;
1082             felec            = velec*rinvsq33;
1083
1084             fscal            = felec;
1085
1086             /* Calculate temporary vectorial force */
1087             tx               = fscal*dx33;
1088             ty               = fscal*dy33;
1089             tz               = fscal*dz33;
1090
1091             /* Update vectorial force */
1092             fix3            += tx;
1093             fiy3            += ty;
1094             fiz3            += tz;
1095             f[j_coord_offset+DIM*3+XX] -= tx;
1096             f[j_coord_offset+DIM*3+YY] -= ty;
1097             f[j_coord_offset+DIM*3+ZZ] -= tz;
1098
1099             /* Inner loop uses 281 flops */
1100         }
1101         /* End of innermost loop */
1102
1103         tx = ty = tz = 0;
1104         f[i_coord_offset+DIM*0+XX] += fix0;
1105         f[i_coord_offset+DIM*0+YY] += fiy0;
1106         f[i_coord_offset+DIM*0+ZZ] += fiz0;
1107         tx                         += fix0;
1108         ty                         += fiy0;
1109         tz                         += fiz0;
1110         f[i_coord_offset+DIM*1+XX] += fix1;
1111         f[i_coord_offset+DIM*1+YY] += fiy1;
1112         f[i_coord_offset+DIM*1+ZZ] += fiz1;
1113         tx                         += fix1;
1114         ty                         += fiy1;
1115         tz                         += fiz1;
1116         f[i_coord_offset+DIM*2+XX] += fix2;
1117         f[i_coord_offset+DIM*2+YY] += fiy2;
1118         f[i_coord_offset+DIM*2+ZZ] += fiz2;
1119         tx                         += fix2;
1120         ty                         += fiy2;
1121         tz                         += fiz2;
1122         f[i_coord_offset+DIM*3+XX] += fix3;
1123         f[i_coord_offset+DIM*3+YY] += fiy3;
1124         f[i_coord_offset+DIM*3+ZZ] += fiz3;
1125         tx                         += fix3;
1126         ty                         += fiy3;
1127         tz                         += fiz3;
1128         fshift[i_shift_offset+XX]  += tx;
1129         fshift[i_shift_offset+YY]  += ty;
1130         fshift[i_shift_offset+ZZ]  += tz;
1131
1132         /* Increment number of inner iterations */
1133         inneriter                  += j_index_end - j_index_start;
1134
1135         /* Outer loop uses 39 flops */
1136     }
1137
1138     /* Increment number of outer iterations */
1139     outeriter        += nri;
1140
1141     /* Update outer/inner flops */
1142
1143     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*39 + inneriter*281);
1144 }