src/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecRF_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_ElecRF_VdwCSTab_GeomW4W4_VF_c
  35  * Electrostatics interaction: ReactionField
  36  * VdW interaction:            CubicSplineTable
  37  * Geometry:                   Water4-Water4
  38  * Calculate force/pot:        PotentialAndForce
  39  */
  40 void
  41 nb_kernel_ElecRF_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     krf              = fr->ic->k_rf;
 106     krf2             = krf*2.0;
 107     crf              = fr->ic->c_rf;
 108     nvdwtype         = fr->ntype;
 109     vdwparam         = fr->nbfp;
 110     vdwtype          = mdatoms->typeA;
 111
 112     vftab            = kernel_data->table_vdw->data;
 113     vftabscale       = kernel_data->table_vdw->scale;
 114
 115     /* Setup water-specific parameters */
 116     inr              = nlist->iinr[0];
 117     iq1              = facel*charge[inr+1];
 118     iq2              = facel*charge[inr+2];
 119     iq3              = facel*charge[inr+3];
 120     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 121
 122     jq1              = charge[inr+1];
 123     jq2              = charge[inr+2];
 124     jq3              = charge[inr+3];
 125     vdwjidx0         = 2*vdwtype[inr+0];
 126     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 127     c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 128     qq11             = iq1*jq1;
 129     qq12             = iq1*jq2;
 130     qq13             = iq1*jq3;
 131     qq21             = iq2*jq1;
 132     qq22             = iq2*jq2;
 133     qq23             = iq2*jq3;
 134     qq31             = iq3*jq1;
 135     qq32             = iq3*jq2;
 136     qq33             = iq3*jq3;
 137
 138     outeriter        = 0;
 139     inneriter        = 0;
 140
 141     /* Start outer loop over neighborlists */
 142     for(iidx=0; iidx<nri; iidx++)
 143     {
 144         /* Load shift vector for this list */
 145         i_shift_offset   = DIM*shiftidx[iidx];
 146         shX              = shiftvec[i_shift_offset+XX];
 147         shY              = shiftvec[i_shift_offset+YY];
 148         shZ              = shiftvec[i_shift_offset+ZZ];
 149
 150         /* Load limits for loop over neighbors */
 151         j_index_start    = jindex[iidx];
 152         j_index_end      = jindex[iidx+1];
 153
 154         /* Get outer coordinate index */
 155         inr              = iinr[iidx];
 156         i_coord_offset   = DIM*inr;
 157
 158         /* Load i particle coords and add shift vector */
 159         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 160         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 161         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 162         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 163         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 164         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 165         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 166         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 167         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 168         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 169         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 170         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 171
 172         fix0             = 0.0;
 173         fiy0             = 0.0;
 174         fiz0             = 0.0;
 175         fix1             = 0.0;
 176         fiy1             = 0.0;
 177         fiz1             = 0.0;
 178         fix2             = 0.0;
 179         fiy2             = 0.0;
 180         fiz2             = 0.0;
 181         fix3             = 0.0;
 182         fiy3             = 0.0;
 183         fiz3             = 0.0;
 184
 185         /* Reset potential sums */
 186         velecsum         = 0.0;
 187         vvdwsum          = 0.0;
 188
 189         /* Start inner kernel loop */
 190         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 191         {
 192             /* Get j neighbor index, and coordinate index */
 193             jnr              = jjnr[jidx];
 194             j_coord_offset   = DIM*jnr;
 195
 196             /* load j atom coordinates */
 197             jx0              = x[j_coord_offset+DIM*0+XX];
 198             jy0              = x[j_coord_offset+DIM*0+YY];
 199             jz0              = x[j_coord_offset+DIM*0+ZZ];
 200             jx1              = x[j_coord_offset+DIM*1+XX];
 201             jy1              = x[j_coord_offset+DIM*1+YY];
 202             jz1              = x[j_coord_offset+DIM*1+ZZ];
 203             jx2              = x[j_coord_offset+DIM*2+XX];
 204             jy2              = x[j_coord_offset+DIM*2+YY];
 205             jz2              = x[j_coord_offset+DIM*2+ZZ];
 206             jx3              = x[j_coord_offset+DIM*3+XX];
 207             jy3              = x[j_coord_offset+DIM*3+YY];
 208             jz3              = x[j_coord_offset+DIM*3+ZZ];
 209
 210             /* Calculate displacement vector */
 211             dx00             = ix0 - jx0;
 212             dy00             = iy0 - jy0;
 213             dz00             = iz0 - jz0;
 214             dx11             = ix1 - jx1;
 215             dy11             = iy1 - jy1;
 216             dz11             = iz1 - jz1;
 217             dx12             = ix1 - jx2;
 218             dy12             = iy1 - jy2;
 219             dz12             = iz1 - jz2;
 220             dx13             = ix1 - jx3;
 221             dy13             = iy1 - jy3;
 222             dz13             = iz1 - jz3;
 223             dx21             = ix2 - jx1;
 224             dy21             = iy2 - jy1;
 225             dz21             = iz2 - jz1;
 226             dx22             = ix2 - jx2;
 227             dy22             = iy2 - jy2;
 228             dz22             = iz2 - jz2;
 229             dx23             = ix2 - jx3;
 230             dy23             = iy2 - jy3;
 231             dz23             = iz2 - jz3;
 232             dx31             = ix3 - jx1;
 233             dy31             = iy3 - jy1;
 234             dz31             = iz3 - jz1;
 235             dx32             = ix3 - jx2;
 236             dy32             = iy3 - jy2;
 237             dz32             = iz3 - jz2;
 238             dx33             = ix3 - jx3;
 239             dy33             = iy3 - jy3;
 240             dz33             = iz3 - jz3;
 241
 242             /* Calculate squared distance and things based on it */
 243             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 244             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 245             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 246             rsq13            = dx13*dx13+dy13*dy13+dz13*dz13;
 247             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 248             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 249             rsq23            = dx23*dx23+dy23*dy23+dz23*dz23;
 250             rsq31            = dx31*dx31+dy31*dy31+dz31*dz31;
 251             rsq32            = dx32*dx32+dy32*dy32+dz32*dz32;
 252             rsq33            = dx33*dx33+dy33*dy33+dz33*dz33;
 253
 254             rinv00           = gmx_invsqrt(rsq00);
 255             rinv11           = gmx_invsqrt(rsq11);
 256             rinv12           = gmx_invsqrt(rsq12);
 257             rinv13           = gmx_invsqrt(rsq13);
 258             rinv21           = gmx_invsqrt(rsq21);
 259             rinv22           = gmx_invsqrt(rsq22);
 260             rinv23           = gmx_invsqrt(rsq23);
 261             rinv31           = gmx_invsqrt(rsq31);
 262             rinv32           = gmx_invsqrt(rsq32);
 263             rinv33           = gmx_invsqrt(rsq33);
 264
 265             rinvsq11         = rinv11*rinv11;
 266             rinvsq12         = rinv12*rinv12;
 267             rinvsq13         = rinv13*rinv13;
 268             rinvsq21         = rinv21*rinv21;
 269             rinvsq22         = rinv22*rinv22;
 270             rinvsq23         = rinv23*rinv23;
 271             rinvsq31         = rinv31*rinv31;
 272             rinvsq32         = rinv32*rinv32;
 273             rinvsq33         = rinv33*rinv33;
 274
 275             /**************************
 276              * CALCULATE INTERACTIONS *
 277              **************************/
 278
 279             r00              = rsq00*rinv00;
 280
 281             /* Calculate table index by multiplying r with table scale and truncate to integer */
 282             rt               = r00*vftabscale;
 283             vfitab           = rt;
 284             vfeps            = rt-vfitab;
 285             vfitab           = 2*4*vfitab;
 286
 287             /* CUBIC SPLINE TABLE DISPERSION */
 288             vfitab          += 0;
 289             Y                = vftab[vfitab];
 290             F                = vftab[vfitab+1];
 291             Geps             = vfeps*vftab[vfitab+2];
 292             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 293             Fp               = F+Geps+Heps2;
 294             VV               = Y+vfeps*Fp;
 295             vvdw6            = c6_00*VV;
 296             FF               = Fp+Geps+2.0*Heps2;
 297             fvdw6            = c6_00*FF;
 298
 299             /* CUBIC SPLINE TABLE REPULSION */
 300             Y                = vftab[vfitab+4];
 301             F                = vftab[vfitab+5];
 302             Geps             = vfeps*vftab[vfitab+6];
 303             Heps2            = vfeps*vfeps*vftab[vfitab+7];
 304             Fp               = F+Geps+Heps2;
 305             VV               = Y+vfeps*Fp;
 306             vvdw12           = c12_00*VV;
 307             FF               = Fp+Geps+2.0*Heps2;
 308             fvdw12           = c12_00*FF;
 309             vvdw             = vvdw12+vvdw6;
 310             fvdw             = -(fvdw6+fvdw12)*vftabscale*rinv00;
 311
 312             /* Update potential sums from outer loop */
 313             vvdwsum         += vvdw;
 314
 315             fscal            = fvdw;
 316
 317             /* Calculate temporary vectorial force */
 318             tx               = fscal*dx00;
 319             ty               = fscal*dy00;
 320             tz               = fscal*dz00;
 321
 322             /* Update vectorial force */
 323             fix0            += tx;
 324             fiy0            += ty;
 325             fiz0            += tz;
 326             f[j_coord_offset+DIM*0+XX] -= tx;
 327             f[j_coord_offset+DIM*0+YY] -= ty;
 328             f[j_coord_offset+DIM*0+ZZ] -= tz;
 329
 330             /**************************
 331              * CALCULATE INTERACTIONS *
 332              **************************/
 333
 334             /* REACTION-FIELD ELECTROSTATICS */
 335             velec            = qq11*(rinv11+krf*rsq11-crf);
 336             felec            = qq11*(rinv11*rinvsq11-krf2);
 337
 338             /* Update potential sums from outer loop */
 339             velecsum        += velec;
 340
 341             fscal            = felec;
 342
 343             /* Calculate temporary vectorial force */
 344             tx               = fscal*dx11;
 345             ty               = fscal*dy11;
 346             tz               = fscal*dz11;
 347
 348             /* Update vectorial force */
 349             fix1            += tx;
 350             fiy1            += ty;
 351             fiz1            += tz;
 352             f[j_coord_offset+DIM*1+XX] -= tx;
 353             f[j_coord_offset+DIM*1+YY] -= ty;
 354             f[j_coord_offset+DIM*1+ZZ] -= tz;
 355
 356             /**************************
 357              * CALCULATE INTERACTIONS *
 358              **************************/
 359
 360             /* REACTION-FIELD ELECTROSTATICS */
 361             velec            = qq12*(rinv12+krf*rsq12-crf);
 362             felec            = qq12*(rinv12*rinvsq12-krf2);
 363
 364             /* Update potential sums from outer loop */
 365             velecsum        += velec;
 366
 367             fscal            = felec;
 368
 369             /* Calculate temporary vectorial force */
 370             tx               = fscal*dx12;
 371             ty               = fscal*dy12;
 372             tz               = fscal*dz12;
 373
 374             /* Update vectorial force */
 375             fix1            += tx;
 376             fiy1            += ty;
 377             fiz1            += tz;
 378             f[j_coord_offset+DIM*2+XX] -= tx;
 379             f[j_coord_offset+DIM*2+YY] -= ty;
 380             f[j_coord_offset+DIM*2+ZZ] -= tz;
 381
 382             /**************************
 383              * CALCULATE INTERACTIONS *
 384              **************************/
 385
 386             /* REACTION-FIELD ELECTROSTATICS */
 387             velec            = qq13*(rinv13+krf*rsq13-crf);
 388             felec            = qq13*(rinv13*rinvsq13-krf2);
 389
 390             /* Update potential sums from outer loop */
 391             velecsum        += velec;
 392
 393             fscal            = felec;
 394
 395             /* Calculate temporary vectorial force */
 396             tx               = fscal*dx13;
 397             ty               = fscal*dy13;
 398             tz               = fscal*dz13;
 399
 400             /* Update vectorial force */
 401             fix1            += tx;
 402             fiy1            += ty;
 403             fiz1            += tz;
 404             f[j_coord_offset+DIM*3+XX] -= tx;
 405             f[j_coord_offset+DIM*3+YY] -= ty;
 406             f[j_coord_offset+DIM*3+ZZ] -= tz;
 407
 408             /**************************
 409              * CALCULATE INTERACTIONS *
 410              **************************/
 411
 412             /* REACTION-FIELD ELECTROSTATICS */
 413             velec            = qq21*(rinv21+krf*rsq21-crf);
 414             felec            = qq21*(rinv21*rinvsq21-krf2);
 415
 416             /* Update potential sums from outer loop */
 417             velecsum        += velec;
 418
 419             fscal            = felec;
 420
 421             /* Calculate temporary vectorial force */
 422             tx               = fscal*dx21;
 423             ty               = fscal*dy21;
 424             tz               = fscal*dz21;
 425
 426             /* Update vectorial force */
 427             fix2            += tx;
 428             fiy2            += ty;
 429             fiz2            += tz;
 430             f[j_coord_offset+DIM*1+XX] -= tx;
 431             f[j_coord_offset+DIM*1+YY] -= ty;
 432             f[j_coord_offset+DIM*1+ZZ] -= tz;
 433
 434             /**************************
 435              * CALCULATE INTERACTIONS *
 436              **************************/
 437
 438             /* REACTION-FIELD ELECTROSTATICS */
 439             velec            = qq22*(rinv22+krf*rsq22-crf);
 440             felec            = qq22*(rinv22*rinvsq22-krf2);
 441
 442             /* Update potential sums from outer loop */
 443             velecsum        += velec;
 444
 445             fscal            = felec;
 446
 447             /* Calculate temporary vectorial force */
 448             tx               = fscal*dx22;
 449             ty               = fscal*dy22;
 450             tz               = fscal*dz22;
 451
 452             /* Update vectorial force */
 453             fix2            += tx;
 454             fiy2            += ty;
 455             fiz2            += tz;
 456             f[j_coord_offset+DIM*2+XX] -= tx;
 457             f[j_coord_offset+DIM*2+YY] -= ty;
 458             f[j_coord_offset+DIM*2+ZZ] -= tz;
 459
 460             /**************************
 461              * CALCULATE INTERACTIONS *
 462              **************************/
 463
 464             /* REACTION-FIELD ELECTROSTATICS */
 465             velec            = qq23*(rinv23+krf*rsq23-crf);
 466             felec            = qq23*(rinv23*rinvsq23-krf2);
 467
 468             /* Update potential sums from outer loop */
 469             velecsum        += velec;
 470
 471             fscal            = felec;
 472
 473             /* Calculate temporary vectorial force */
 474             tx               = fscal*dx23;
 475             ty               = fscal*dy23;
 476             tz               = fscal*dz23;
 477
 478             /* Update vectorial force */
 479             fix2            += tx;
 480             fiy2            += ty;
 481             fiz2            += tz;
 482             f[j_coord_offset+DIM*3+XX] -= tx;
 483             f[j_coord_offset+DIM*3+YY] -= ty;
 484             f[j_coord_offset+DIM*3+ZZ] -= tz;
 485
 486             /**************************
 487              * CALCULATE INTERACTIONS *
 488              **************************/
 489
 490             /* REACTION-FIELD ELECTROSTATICS */
 491             velec            = qq31*(rinv31+krf*rsq31-crf);
 492             felec            = qq31*(rinv31*rinvsq31-krf2);
 493
 494             /* Update potential sums from outer loop */
 495             velecsum        += velec;
 496
 497             fscal            = felec;
 498
 499             /* Calculate temporary vectorial force */
 500             tx               = fscal*dx31;
 501             ty               = fscal*dy31;
 502             tz               = fscal*dz31;
 503
 504             /* Update vectorial force */
 505             fix3            += tx;
 506             fiy3            += ty;
 507             fiz3            += tz;
 508             f[j_coord_offset+DIM*1+XX] -= tx;
 509             f[j_coord_offset+DIM*1+YY] -= ty;
 510             f[j_coord_offset+DIM*1+ZZ] -= tz;
 511
 512             /**************************
 513              * CALCULATE INTERACTIONS *
 514              **************************/
 515
 516             /* REACTION-FIELD ELECTROSTATICS */
 517             velec            = qq32*(rinv32+krf*rsq32-crf);
 518             felec            = qq32*(rinv32*rinvsq32-krf2);
 519
 520             /* Update potential sums from outer loop */
 521             velecsum        += velec;
 522
 523             fscal            = felec;
 524
 525             /* Calculate temporary vectorial force */
 526             tx               = fscal*dx32;
 527             ty               = fscal*dy32;
 528             tz               = fscal*dz32;
 529
 530             /* Update vectorial force */
 531             fix3            += tx;
 532             fiy3            += ty;
 533             fiz3            += 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             /* REACTION-FIELD ELECTROSTATICS */
 543             velec            = qq33*(rinv33+krf*rsq33-crf);
 544             felec            = qq33*(rinv33*rinvsq33-krf2);
 545
 546             /* Update potential sums from outer loop */
 547             velecsum        += velec;
 548
 549             fscal            = felec;
 550
 551             /* Calculate temporary vectorial force */
 552             tx               = fscal*dx33;
 553             ty               = fscal*dy33;
 554             tz               = fscal*dz33;
 555
 556             /* Update vectorial force */
 557             fix3            += tx;
 558             fiy3            += ty;
 559             fiz3            += tz;
 560             f[j_coord_offset+DIM*3+XX] -= tx;
 561             f[j_coord_offset+DIM*3+YY] -= ty;
 562             f[j_coord_offset+DIM*3+ZZ] -= tz;
 563
 564             /* Inner loop uses 334 flops */
 565         }
 566         /* End of innermost loop */
 567
 568         tx = ty = tz = 0;
 569         f[i_coord_offset+DIM*0+XX] += fix0;
 570         f[i_coord_offset+DIM*0+YY] += fiy0;
 571         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 572         tx                         += fix0;
 573         ty                         += fiy0;
 574         tz                         += fiz0;
 575         f[i_coord_offset+DIM*1+XX] += fix1;
 576         f[i_coord_offset+DIM*1+YY] += fiy1;
 577         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 578         tx                         += fix1;
 579         ty                         += fiy1;
 580         tz                         += fiz1;
 581         f[i_coord_offset+DIM*2+XX] += fix2;
 582         f[i_coord_offset+DIM*2+YY] += fiy2;
 583         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 584         tx                         += fix2;
 585         ty                         += fiy2;
 586         tz                         += fiz2;
 587         f[i_coord_offset+DIM*3+XX] += fix3;
 588         f[i_coord_offset+DIM*3+YY] += fiy3;
 589         f[i_coord_offset+DIM*3+ZZ] += fiz3;
 590         tx                         += fix3;
 591         ty                         += fiy3;
 592         tz                         += fiz3;
 593         fshift[i_shift_offset+XX]  += tx;
 594         fshift[i_shift_offset+YY]  += ty;
 595         fshift[i_shift_offset+ZZ]  += tz;
 596
 597         ggid                        = gid[iidx];
 598         /* Update potential energies */
 599         kernel_data->energygrp_elec[ggid] += velecsum;
 600         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 601
 602         /* Increment number of inner iterations */
 603         inneriter                  += j_index_end - j_index_start;
 604
 605         /* Outer loop uses 41 flops */
 606     }
 607
 608     /* Increment number of outer iterations */
 609     outeriter        += nri;
 610
 611     /* Update outer/inner flops */
 612
 613     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*41 + inneriter*334);
 614 }
 615 /*
 616  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwCSTab_GeomW4W4_F_c
 617  * Electrostatics interaction: ReactionField
 618  * VdW interaction:            CubicSplineTable
 619  * Geometry:                   Water4-Water4
 620  * Calculate force/pot:        Force
 621  */
 622 void
 623 nb_kernel_ElecRF_VdwCSTab_GeomW4W4_F_c
 624                     (t_nblist * gmx_restrict                nlist,
 625                      rvec * gmx_restrict                    xx,
 626                      rvec * gmx_restrict                    ff,
 627                      t_forcerec * gmx_restrict              fr,
 628                      t_mdatoms * gmx_restrict               mdatoms,
 629                      nb_kernel_data_t * gmx_restrict        kernel_data,
 630                      t_nrnb * gmx_restrict                  nrnb)
 631 {
 632     int              i_shift_offset,i_coord_offset,j_coord_offset;
 633     int              j_index_start,j_index_end;
 634     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 635     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 636     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 637     real             *shiftvec,*fshift,*x,*f;
 638     int              vdwioffset0;
 639     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 640     int              vdwioffset1;
 641     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 642     int              vdwioffset2;
 643     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 644     int              vdwioffset3;
 645     real             ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 646     int              vdwjidx0;
 647     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 648     int              vdwjidx1;
 649     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
 650     int              vdwjidx2;
 651     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
 652     int              vdwjidx3;
 653     real             jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
 654     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 655     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
 656     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
 657     real             dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13,cexp1_13,cexp2_13;
 658     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
 659     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
 660     real             dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23,cexp1_23,cexp2_23;
 661     real             dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31,cexp1_31,cexp2_31;
 662     real             dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32,cexp1_32,cexp2_32;
 663     real             dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33,cexp1_33,cexp2_33;
 664     real             velec,felec,velecsum,facel,crf,krf,krf2;
 665     real             *charge;
 666     int              nvdwtype;
 667     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 668     int              *vdwtype;
 669     real             *vdwparam;
 670     int              vfitab;
 671     real             rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF;
 672     real             *vftab;
 673
 674     x                = xx[0];
 675     f                = ff[0];
 676
 677     nri              = nlist->nri;
 678     iinr             = nlist->iinr;
 679     jindex           = nlist->jindex;
 680     jjnr             = nlist->jjnr;
 681     shiftidx         = nlist->shift;
 682     gid              = nlist->gid;
 683     shiftvec         = fr->shift_vec[0];
 684     fshift           = fr->fshift[0];
 685     facel            = fr->epsfac;
 686     charge           = mdatoms->chargeA;
 687     krf              = fr->ic->k_rf;
 688     krf2             = krf*2.0;
 689     crf              = fr->ic->c_rf;
 690     nvdwtype         = fr->ntype;
 691     vdwparam         = fr->nbfp;
 692     vdwtype          = mdatoms->typeA;
 693
 694     vftab            = kernel_data->table_vdw->data;
 695     vftabscale       = kernel_data->table_vdw->scale;
 696
 697     /* Setup water-specific parameters */
 698     inr              = nlist->iinr[0];
 699     iq1              = facel*charge[inr+1];
 700     iq2              = facel*charge[inr+2];
 701     iq3              = facel*charge[inr+3];
 702     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 703
 704     jq1              = charge[inr+1];
 705     jq2              = charge[inr+2];
 706     jq3              = charge[inr+3];
 707     vdwjidx0         = 2*vdwtype[inr+0];
 708     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 709     c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 710     qq11             = iq1*jq1;
 711     qq12             = iq1*jq2;
 712     qq13             = iq1*jq3;
 713     qq21             = iq2*jq1;
 714     qq22             = iq2*jq2;
 715     qq23             = iq2*jq3;
 716     qq31             = iq3*jq1;
 717     qq32             = iq3*jq2;
 718     qq33             = iq3*jq3;
 719
 720     outeriter        = 0;
 721     inneriter        = 0;
 722
 723     /* Start outer loop over neighborlists */
 724     for(iidx=0; iidx<nri; iidx++)
 725     {
 726         /* Load shift vector for this list */
 727         i_shift_offset   = DIM*shiftidx[iidx];
 728         shX              = shiftvec[i_shift_offset+XX];
 729         shY              = shiftvec[i_shift_offset+YY];
 730         shZ              = shiftvec[i_shift_offset+ZZ];
 731
 732         /* Load limits for loop over neighbors */
 733         j_index_start    = jindex[iidx];
 734         j_index_end      = jindex[iidx+1];
 735
 736         /* Get outer coordinate index */
 737         inr              = iinr[iidx];
 738         i_coord_offset   = DIM*inr;
 739
 740         /* Load i particle coords and add shift vector */
 741         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 742         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 743         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 744         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 745         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 746         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 747         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 748         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 749         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 750         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 751         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 752         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 753
 754         fix0             = 0.0;
 755         fiy0             = 0.0;
 756         fiz0             = 0.0;
 757         fix1             = 0.0;
 758         fiy1             = 0.0;
 759         fiz1             = 0.0;
 760         fix2             = 0.0;
 761         fiy2             = 0.0;
 762         fiz2             = 0.0;
 763         fix3             = 0.0;
 764         fiy3             = 0.0;
 765         fiz3             = 0.0;
 766
 767         /* Start inner kernel loop */
 768         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 769         {
 770             /* Get j neighbor index, and coordinate index */
 771             jnr              = jjnr[jidx];
 772             j_coord_offset   = DIM*jnr;
 773
 774             /* load j atom coordinates */
 775             jx0              = x[j_coord_offset+DIM*0+XX];
 776             jy0              = x[j_coord_offset+DIM*0+YY];
 777             jz0              = x[j_coord_offset+DIM*0+ZZ];
 778             jx1              = x[j_coord_offset+DIM*1+XX];
 779             jy1              = x[j_coord_offset+DIM*1+YY];
 780             jz1              = x[j_coord_offset+DIM*1+ZZ];
 781             jx2              = x[j_coord_offset+DIM*2+XX];
 782             jy2              = x[j_coord_offset+DIM*2+YY];
 783             jz2              = x[j_coord_offset+DIM*2+ZZ];
 784             jx3              = x[j_coord_offset+DIM*3+XX];
 785             jy3              = x[j_coord_offset+DIM*3+YY];
 786             jz3              = x[j_coord_offset+DIM*3+ZZ];
 787
 788             /* Calculate displacement vector */
 789             dx00             = ix0 - jx0;
 790             dy00             = iy0 - jy0;
 791             dz00             = iz0 - jz0;
 792             dx11             = ix1 - jx1;
 793             dy11             = iy1 - jy1;
 794             dz11             = iz1 - jz1;
 795             dx12             = ix1 - jx2;
 796             dy12             = iy1 - jy2;
 797             dz12             = iz1 - jz2;
 798             dx13             = ix1 - jx3;
 799             dy13             = iy1 - jy3;
 800             dz13             = iz1 - jz3;
 801             dx21             = ix2 - jx1;
 802             dy21             = iy2 - jy1;
 803             dz21             = iz2 - jz1;
 804             dx22             = ix2 - jx2;
 805             dy22             = iy2 - jy2;
 806             dz22             = iz2 - jz2;
 807             dx23             = ix2 - jx3;
 808             dy23             = iy2 - jy3;
 809             dz23             = iz2 - jz3;
 810             dx31             = ix3 - jx1;
 811             dy31             = iy3 - jy1;
 812             dz31             = iz3 - jz1;
 813             dx32             = ix3 - jx2;
 814             dy32             = iy3 - jy2;
 815             dz32             = iz3 - jz2;
 816             dx33             = ix3 - jx3;
 817             dy33             = iy3 - jy3;
 818             dz33             = iz3 - jz3;
 819
 820             /* Calculate squared distance and things based on it */
 821             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 822             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 823             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 824             rsq13            = dx13*dx13+dy13*dy13+dz13*dz13;
 825             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 826             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 827             rsq23            = dx23*dx23+dy23*dy23+dz23*dz23;
 828             rsq31            = dx31*dx31+dy31*dy31+dz31*dz31;
 829             rsq32            = dx32*dx32+dy32*dy32+dz32*dz32;
 830             rsq33            = dx33*dx33+dy33*dy33+dz33*dz33;
 831
 832             rinv00           = gmx_invsqrt(rsq00);
 833             rinv11           = gmx_invsqrt(rsq11);
 834             rinv12           = gmx_invsqrt(rsq12);
 835             rinv13           = gmx_invsqrt(rsq13);
 836             rinv21           = gmx_invsqrt(rsq21);
 837             rinv22           = gmx_invsqrt(rsq22);
 838             rinv23           = gmx_invsqrt(rsq23);
 839             rinv31           = gmx_invsqrt(rsq31);
 840             rinv32           = gmx_invsqrt(rsq32);
 841             rinv33           = gmx_invsqrt(rsq33);
 842
 843             rinvsq11         = rinv11*rinv11;
 844             rinvsq12         = rinv12*rinv12;
 845             rinvsq13         = rinv13*rinv13;
 846             rinvsq21         = rinv21*rinv21;
 847             rinvsq22         = rinv22*rinv22;
 848             rinvsq23         = rinv23*rinv23;
 849             rinvsq31         = rinv31*rinv31;
 850             rinvsq32         = rinv32*rinv32;
 851             rinvsq33         = rinv33*rinv33;
 852
 853             /**************************
 854              * CALCULATE INTERACTIONS *
 855              **************************/
 856
 857             r00              = rsq00*rinv00;
 858
 859             /* Calculate table index by multiplying r with table scale and truncate to integer */
 860             rt               = r00*vftabscale;
 861             vfitab           = rt;
 862             vfeps            = rt-vfitab;
 863             vfitab           = 2*4*vfitab;
 864
 865             /* CUBIC SPLINE TABLE DISPERSION */
 866             vfitab          += 0;
 867             Y                = vftab[vfitab];
 868             F                = vftab[vfitab+1];
 869             Geps             = vfeps*vftab[vfitab+2];
 870             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 871             Fp               = F+Geps+Heps2;
 872             FF               = Fp+Geps+2.0*Heps2;
 873             fvdw6            = c6_00*FF;
 874
 875             /* CUBIC SPLINE TABLE REPULSION */
 876             Y                = vftab[vfitab+4];
 877             F                = vftab[vfitab+5];
 878             Geps             = vfeps*vftab[vfitab+6];
 879             Heps2            = vfeps*vfeps*vftab[vfitab+7];
 880             Fp               = F+Geps+Heps2;
 881             FF               = Fp+Geps+2.0*Heps2;
 882             fvdw12           = c12_00*FF;
 883             fvdw             = -(fvdw6+fvdw12)*vftabscale*rinv00;
 884
 885             fscal            = fvdw;
 886
 887             /* Calculate temporary vectorial force */
 888             tx               = fscal*dx00;
 889             ty               = fscal*dy00;
 890             tz               = fscal*dz00;
 891
 892             /* Update vectorial force */
 893             fix0            += tx;
 894             fiy0            += ty;
 895             fiz0            += tz;
 896             f[j_coord_offset+DIM*0+XX] -= tx;
 897             f[j_coord_offset+DIM*0+YY] -= ty;
 898             f[j_coord_offset+DIM*0+ZZ] -= tz;
 899
 900             /**************************
 901              * CALCULATE INTERACTIONS *
 902              **************************/
 903
 904             /* REACTION-FIELD ELECTROSTATICS */
 905             felec            = qq11*(rinv11*rinvsq11-krf2);
 906
 907             fscal            = felec;
 908
 909             /* Calculate temporary vectorial force */
 910             tx               = fscal*dx11;
 911             ty               = fscal*dy11;
 912             tz               = fscal*dz11;
 913
 914             /* Update vectorial force */
 915             fix1            += tx;
 916             fiy1            += ty;
 917             fiz1            += tz;
 918             f[j_coord_offset+DIM*1+XX] -= tx;
 919             f[j_coord_offset+DIM*1+YY] -= ty;
 920             f[j_coord_offset+DIM*1+ZZ] -= tz;
 921
 922             /**************************
 923              * CALCULATE INTERACTIONS *
 924              **************************/
 925
 926             /* REACTION-FIELD ELECTROSTATICS */
 927             felec            = qq12*(rinv12*rinvsq12-krf2);
 928
 929             fscal            = felec;
 930
 931             /* Calculate temporary vectorial force */
 932             tx               = fscal*dx12;
 933             ty               = fscal*dy12;
 934             tz               = fscal*dz12;
 935
 936             /* Update vectorial force */
 937             fix1            += tx;
 938             fiy1            += ty;
 939             fiz1            += tz;
 940             f[j_coord_offset+DIM*2+XX] -= tx;
 941             f[j_coord_offset+DIM*2+YY] -= ty;
 942             f[j_coord_offset+DIM*2+ZZ] -= tz;
 943
 944             /**************************
 945              * CALCULATE INTERACTIONS *
 946              **************************/
 947
 948             /* REACTION-FIELD ELECTROSTATICS */
 949             felec            = qq13*(rinv13*rinvsq13-krf2);
 950
 951             fscal            = felec;
 952
 953             /* Calculate temporary vectorial force */
 954             tx               = fscal*dx13;
 955             ty               = fscal*dy13;
 956             tz               = fscal*dz13;
 957
 958             /* Update vectorial force */
 959             fix1            += tx;
 960             fiy1            += ty;
 961             fiz1            += tz;
 962             f[j_coord_offset+DIM*3+XX] -= tx;
 963             f[j_coord_offset+DIM*3+YY] -= ty;
 964             f[j_coord_offset+DIM*3+ZZ] -= tz;
 965
 966             /**************************
 967              * CALCULATE INTERACTIONS *
 968              **************************/
 969
 970             /* REACTION-FIELD ELECTROSTATICS */
 971             felec            = qq21*(rinv21*rinvsq21-krf2);
 972
 973             fscal            = felec;
 974
 975             /* Calculate temporary vectorial force */
 976             tx               = fscal*dx21;
 977             ty               = fscal*dy21;
 978             tz               = fscal*dz21;
 979
 980             /* Update vectorial force */
 981             fix2            += tx;
 982             fiy2            += ty;
 983             fiz2            += tz;
 984             f[j_coord_offset+DIM*1+XX] -= tx;
 985             f[j_coord_offset+DIM*1+YY] -= ty;
 986             f[j_coord_offset+DIM*1+ZZ] -= tz;
 987
 988             /**************************
 989              * CALCULATE INTERACTIONS *
 990              **************************/
 991
 992             /* REACTION-FIELD ELECTROSTATICS */
 993             felec            = qq22*(rinv22*rinvsq22-krf2);
 994
 995             fscal            = felec;
 996
 997             /* Calculate temporary vectorial force */
 998             tx               = fscal*dx22;
 999             ty               = fscal*dy22;
1000             tz               = fscal*dz22;
1001
1002             /* Update vectorial force */
1003             fix2            += tx;
1004             fiy2            += ty;
1005             fiz2            += tz;
1006             f[j_coord_offset+DIM*2+XX] -= tx;
1007             f[j_coord_offset+DIM*2+YY] -= ty;
1008             f[j_coord_offset+DIM*2+ZZ] -= tz;
1009
1010             /**************************
1011              * CALCULATE INTERACTIONS *
1012              **************************/
1013
1014             /* REACTION-FIELD ELECTROSTATICS */
1015             felec            = qq23*(rinv23*rinvsq23-krf2);
1016
1017             fscal            = felec;
1018
1019             /* Calculate temporary vectorial force */
1020             tx               = fscal*dx23;
1021             ty               = fscal*dy23;
1022             tz               = fscal*dz23;
1023
1024             /* Update vectorial force */
1025             fix2            += tx;
1026             fiy2            += ty;
1027             fiz2            += tz;
1028             f[j_coord_offset+DIM*3+XX] -= tx;
1029             f[j_coord_offset+DIM*3+YY] -= ty;
1030             f[j_coord_offset+DIM*3+ZZ] -= tz;
1031
1032             /**************************
1033              * CALCULATE INTERACTIONS *
1034              **************************/
1035
1036             /* REACTION-FIELD ELECTROSTATICS */
1037             felec            = qq31*(rinv31*rinvsq31-krf2);
1038
1039             fscal            = felec;
1040
1041             /* Calculate temporary vectorial force */
1042             tx               = fscal*dx31;
1043             ty               = fscal*dy31;
1044             tz               = fscal*dz31;
1045
1046             /* Update vectorial force */
1047             fix3            += tx;
1048             fiy3            += ty;
1049             fiz3            += tz;
1050             f[j_coord_offset+DIM*1+XX] -= tx;
1051             f[j_coord_offset+DIM*1+YY] -= ty;
1052             f[j_coord_offset+DIM*1+ZZ] -= tz;
1053
1054             /**************************
1055              * CALCULATE INTERACTIONS *
1056              **************************/
1057
1058             /* REACTION-FIELD ELECTROSTATICS */
1059             felec            = qq32*(rinv32*rinvsq32-krf2);
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             /* REACTION-FIELD ELECTROSTATICS */
1081             felec            = qq33*(rinv33*rinvsq33-krf2);
1082
1083             fscal            = felec;
1084
1085             /* Calculate temporary vectorial force */
1086             tx               = fscal*dx33;
1087             ty               = fscal*dy33;
1088             tz               = fscal*dz33;
1089
1090             /* Update vectorial force */
1091             fix3            += tx;
1092             fiy3            += ty;
1093             fiz3            += tz;
1094             f[j_coord_offset+DIM*3+XX] -= tx;
1095             f[j_coord_offset+DIM*3+YY] -= ty;
1096             f[j_coord_offset+DIM*3+ZZ] -= tz;
1097
1098             /* Inner loop uses 281 flops */
1099         }
1100         /* End of innermost loop */
1101
1102         tx = ty = tz = 0;
1103         f[i_coord_offset+DIM*0+XX] += fix0;
1104         f[i_coord_offset+DIM*0+YY] += fiy0;
1105         f[i_coord_offset+DIM*0+ZZ] += fiz0;
1106         tx                         += fix0;
1107         ty                         += fiy0;
1108         tz                         += fiz0;
1109         f[i_coord_offset+DIM*1+XX] += fix1;
1110         f[i_coord_offset+DIM*1+YY] += fiy1;
1111         f[i_coord_offset+DIM*1+ZZ] += fiz1;
1112         tx                         += fix1;
1113         ty                         += fiy1;
1114         tz                         += fiz1;
1115         f[i_coord_offset+DIM*2+XX] += fix2;
1116         f[i_coord_offset+DIM*2+YY] += fiy2;
1117         f[i_coord_offset+DIM*2+ZZ] += fiz2;
1118         tx                         += fix2;
1119         ty                         += fiy2;
1120         tz                         += fiz2;
1121         f[i_coord_offset+DIM*3+XX] += fix3;
1122         f[i_coord_offset+DIM*3+YY] += fiy3;
1123         f[i_coord_offset+DIM*3+ZZ] += fiz3;
1124         tx                         += fix3;
1125         ty                         += fiy3;
1126         tz                         += fiz3;
1127         fshift[i_shift_offset+XX]  += tx;
1128         fshift[i_shift_offset+YY]  += ty;
1129         fshift[i_shift_offset+ZZ]  += tz;
1130
1131         /* Increment number of inner iterations */
1132         inneriter                  += j_index_end - j_index_start;
1133
1134         /* Outer loop uses 39 flops */
1135     }
1136
1137     /* Increment number of outer iterations */
1138     outeriter        += nri;
1139
1140     /* Update outer/inner flops */
1141
1142     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*39 + inneriter*281);
1143 }