src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecRF_VdwCSTab_GeomW4W4_c.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
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  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS c kernel generator.
  37  */
  38 #include "config.h"
  39
  40 #include <math.h>
  41
  42 #include "../nb_kernel.h"
  43 #include "types/simple.h"
  44 #include "gromacs/math/vec.h"
  45 #include "nrnb.h"
  46
  47 /*
  48  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwCSTab_GeomW4W4_VF_c
  49  * Electrostatics interaction: ReactionField
  50  * VdW interaction:            CubicSplineTable
  51  * Geometry:                   Water4-Water4
  52  * Calculate force/pot:        PotentialAndForce
  53  */
  54 void
  55 nb_kernel_ElecRF_VdwCSTab_GeomW4W4_VF_c
  56                     (t_nblist                    * gmx_restrict       nlist,
  57                      rvec                        * gmx_restrict          xx,
  58                      rvec                        * gmx_restrict          ff,
  59                      t_forcerec                  * gmx_restrict          fr,
  60                      t_mdatoms                   * gmx_restrict     mdatoms,
  61                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  62                      t_nrnb                      * gmx_restrict        nrnb)
  63 {
  64     int              i_shift_offset,i_coord_offset,j_coord_offset;
  65     int              j_index_start,j_index_end;
  66     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
  67     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
  68     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  69     real             *shiftvec,*fshift,*x,*f;
  70     int              vdwioffset0;
  71     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  72     int              vdwioffset1;
  73     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  74     int              vdwioffset2;
  75     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  76     int              vdwioffset3;
  77     real             ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  78     int              vdwjidx0;
  79     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  80     int              vdwjidx1;
  81     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  82     int              vdwjidx2;
  83     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  84     int              vdwjidx3;
  85     real             jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
  86     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
  87     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
  88     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
  89     real             dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13,cexp1_13,cexp2_13;
  90     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
  91     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
  92     real             dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23,cexp1_23,cexp2_23;
  93     real             dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31,cexp1_31,cexp2_31;
  94     real             dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32,cexp1_32,cexp2_32;
  95     real             dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33,cexp1_33,cexp2_33;
  96     real             velec,felec,velecsum,facel,crf,krf,krf2;
  97     real             *charge;
  98     int              nvdwtype;
  99     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 100     int              *vdwtype;
 101     real             *vdwparam;
 102     int              vfitab;
 103     real             rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF;
 104     real             *vftab;
 105
 106     x                = xx[0];
 107     f                = ff[0];
 108
 109     nri              = nlist->nri;
 110     iinr             = nlist->iinr;
 111     jindex           = nlist->jindex;
 112     jjnr             = nlist->jjnr;
 113     shiftidx         = nlist->shift;
 114     gid              = nlist->gid;
 115     shiftvec         = fr->shift_vec[0];
 116     fshift           = fr->fshift[0];
 117     facel            = fr->epsfac;
 118     charge           = mdatoms->chargeA;
 119     krf              = fr->ic->k_rf;
 120     krf2             = krf*2.0;
 121     crf              = fr->ic->c_rf;
 122     nvdwtype         = fr->ntype;
 123     vdwparam         = fr->nbfp;
 124     vdwtype          = mdatoms->typeA;
 125
 126     vftab            = kernel_data->table_vdw->data;
 127     vftabscale       = kernel_data->table_vdw->scale;
 128
 129     /* Setup water-specific parameters */
 130     inr              = nlist->iinr[0];
 131     iq1              = facel*charge[inr+1];
 132     iq2              = facel*charge[inr+2];
 133     iq3              = facel*charge[inr+3];
 134     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 135
 136     jq1              = charge[inr+1];
 137     jq2              = charge[inr+2];
 138     jq3              = charge[inr+3];
 139     vdwjidx0         = 2*vdwtype[inr+0];
 140     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 141     c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 142     qq11             = iq1*jq1;
 143     qq12             = iq1*jq2;
 144     qq13             = iq1*jq3;
 145     qq21             = iq2*jq1;
 146     qq22             = iq2*jq2;
 147     qq23             = iq2*jq3;
 148     qq31             = iq3*jq1;
 149     qq32             = iq3*jq2;
 150     qq33             = iq3*jq3;
 151
 152     outeriter        = 0;
 153     inneriter        = 0;
 154
 155     /* Start outer loop over neighborlists */
 156     for(iidx=0; iidx<nri; iidx++)
 157     {
 158         /* Load shift vector for this list */
 159         i_shift_offset   = DIM*shiftidx[iidx];
 160         shX              = shiftvec[i_shift_offset+XX];
 161         shY              = shiftvec[i_shift_offset+YY];
 162         shZ              = shiftvec[i_shift_offset+ZZ];
 163
 164         /* Load limits for loop over neighbors */
 165         j_index_start    = jindex[iidx];
 166         j_index_end      = jindex[iidx+1];
 167
 168         /* Get outer coordinate index */
 169         inr              = iinr[iidx];
 170         i_coord_offset   = DIM*inr;
 171
 172         /* Load i particle coords and add shift vector */
 173         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 174         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 175         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 176         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 177         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 178         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 179         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 180         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 181         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 182         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 183         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 184         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 185
 186         fix0             = 0.0;
 187         fiy0             = 0.0;
 188         fiz0             = 0.0;
 189         fix1             = 0.0;
 190         fiy1             = 0.0;
 191         fiz1             = 0.0;
 192         fix2             = 0.0;
 193         fiy2             = 0.0;
 194         fiz2             = 0.0;
 195         fix3             = 0.0;
 196         fiy3             = 0.0;
 197         fiz3             = 0.0;
 198
 199         /* Reset potential sums */
 200         velecsum         = 0.0;
 201         vvdwsum          = 0.0;
 202
 203         /* Start inner kernel loop */
 204         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 205         {
 206             /* Get j neighbor index, and coordinate index */
 207             jnr              = jjnr[jidx];
 208             j_coord_offset   = DIM*jnr;
 209
 210             /* load j atom coordinates */
 211             jx0              = x[j_coord_offset+DIM*0+XX];
 212             jy0              = x[j_coord_offset+DIM*0+YY];
 213             jz0              = x[j_coord_offset+DIM*0+ZZ];
 214             jx1              = x[j_coord_offset+DIM*1+XX];
 215             jy1              = x[j_coord_offset+DIM*1+YY];
 216             jz1              = x[j_coord_offset+DIM*1+ZZ];
 217             jx2              = x[j_coord_offset+DIM*2+XX];
 218             jy2              = x[j_coord_offset+DIM*2+YY];
 219             jz2              = x[j_coord_offset+DIM*2+ZZ];
 220             jx3              = x[j_coord_offset+DIM*3+XX];
 221             jy3              = x[j_coord_offset+DIM*3+YY];
 222             jz3              = x[j_coord_offset+DIM*3+ZZ];
 223
 224             /* Calculate displacement vector */
 225             dx00             = ix0 - jx0;
 226             dy00             = iy0 - jy0;
 227             dz00             = iz0 - jz0;
 228             dx11             = ix1 - jx1;
 229             dy11             = iy1 - jy1;
 230             dz11             = iz1 - jz1;
 231             dx12             = ix1 - jx2;
 232             dy12             = iy1 - jy2;
 233             dz12             = iz1 - jz2;
 234             dx13             = ix1 - jx3;
 235             dy13             = iy1 - jy3;
 236             dz13             = iz1 - jz3;
 237             dx21             = ix2 - jx1;
 238             dy21             = iy2 - jy1;
 239             dz21             = iz2 - jz1;
 240             dx22             = ix2 - jx2;
 241             dy22             = iy2 - jy2;
 242             dz22             = iz2 - jz2;
 243             dx23             = ix2 - jx3;
 244             dy23             = iy2 - jy3;
 245             dz23             = iz2 - jz3;
 246             dx31             = ix3 - jx1;
 247             dy31             = iy3 - jy1;
 248             dz31             = iz3 - jz1;
 249             dx32             = ix3 - jx2;
 250             dy32             = iy3 - jy2;
 251             dz32             = iz3 - jz2;
 252             dx33             = ix3 - jx3;
 253             dy33             = iy3 - jy3;
 254             dz33             = iz3 - jz3;
 255
 256             /* Calculate squared distance and things based on it */
 257             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 258             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 259             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 260             rsq13            = dx13*dx13+dy13*dy13+dz13*dz13;
 261             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 262             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 263             rsq23            = dx23*dx23+dy23*dy23+dz23*dz23;
 264             rsq31            = dx31*dx31+dy31*dy31+dz31*dz31;
 265             rsq32            = dx32*dx32+dy32*dy32+dz32*dz32;
 266             rsq33            = dx33*dx33+dy33*dy33+dz33*dz33;
 267
 268             rinv00           = gmx_invsqrt(rsq00);
 269             rinv11           = gmx_invsqrt(rsq11);
 270             rinv12           = gmx_invsqrt(rsq12);
 271             rinv13           = gmx_invsqrt(rsq13);
 272             rinv21           = gmx_invsqrt(rsq21);
 273             rinv22           = gmx_invsqrt(rsq22);
 274             rinv23           = gmx_invsqrt(rsq23);
 275             rinv31           = gmx_invsqrt(rsq31);
 276             rinv32           = gmx_invsqrt(rsq32);
 277             rinv33           = gmx_invsqrt(rsq33);
 278
 279             rinvsq11         = rinv11*rinv11;
 280             rinvsq12         = rinv12*rinv12;
 281             rinvsq13         = rinv13*rinv13;
 282             rinvsq21         = rinv21*rinv21;
 283             rinvsq22         = rinv22*rinv22;
 284             rinvsq23         = rinv23*rinv23;
 285             rinvsq31         = rinv31*rinv31;
 286             rinvsq32         = rinv32*rinv32;
 287             rinvsq33         = rinv33*rinv33;
 288
 289             /**************************
 290              * CALCULATE INTERACTIONS *
 291              **************************/
 292
 293             r00              = rsq00*rinv00;
 294
 295             /* Calculate table index by multiplying r with table scale and truncate to integer */
 296             rt               = r00*vftabscale;
 297             vfitab           = rt;
 298             vfeps            = rt-vfitab;
 299             vfitab           = 2*4*vfitab;
 300
 301             /* CUBIC SPLINE TABLE DISPERSION */
 302             vfitab          += 0;
 303             Y                = vftab[vfitab];
 304             F                = vftab[vfitab+1];
 305             Geps             = vfeps*vftab[vfitab+2];
 306             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 307             Fp               = F+Geps+Heps2;
 308             VV               = Y+vfeps*Fp;
 309             vvdw6            = c6_00*VV;
 310             FF               = Fp+Geps+2.0*Heps2;
 311             fvdw6            = c6_00*FF;
 312
 313             /* CUBIC SPLINE TABLE REPULSION */
 314             Y                = vftab[vfitab+4];
 315             F                = vftab[vfitab+5];
 316             Geps             = vfeps*vftab[vfitab+6];
 317             Heps2            = vfeps*vfeps*vftab[vfitab+7];
 318             Fp               = F+Geps+Heps2;
 319             VV               = Y+vfeps*Fp;
 320             vvdw12           = c12_00*VV;
 321             FF               = Fp+Geps+2.0*Heps2;
 322             fvdw12           = c12_00*FF;
 323             vvdw             = vvdw12+vvdw6;
 324             fvdw             = -(fvdw6+fvdw12)*vftabscale*rinv00;
 325
 326             /* Update potential sums from outer loop */
 327             vvdwsum         += vvdw;
 328
 329             fscal            = fvdw;
 330
 331             /* Calculate temporary vectorial force */
 332             tx               = fscal*dx00;
 333             ty               = fscal*dy00;
 334             tz               = fscal*dz00;
 335
 336             /* Update vectorial force */
 337             fix0            += tx;
 338             fiy0            += ty;
 339             fiz0            += tz;
 340             f[j_coord_offset+DIM*0+XX] -= tx;
 341             f[j_coord_offset+DIM*0+YY] -= ty;
 342             f[j_coord_offset+DIM*0+ZZ] -= tz;
 343
 344             /**************************
 345              * CALCULATE INTERACTIONS *
 346              **************************/
 347
 348             /* REACTION-FIELD ELECTROSTATICS */
 349             velec            = qq11*(rinv11+krf*rsq11-crf);
 350             felec            = qq11*(rinv11*rinvsq11-krf2);
 351
 352             /* Update potential sums from outer loop */
 353             velecsum        += velec;
 354
 355             fscal            = felec;
 356
 357             /* Calculate temporary vectorial force */
 358             tx               = fscal*dx11;
 359             ty               = fscal*dy11;
 360             tz               = fscal*dz11;
 361
 362             /* Update vectorial force */
 363             fix1            += tx;
 364             fiy1            += ty;
 365             fiz1            += tz;
 366             f[j_coord_offset+DIM*1+XX] -= tx;
 367             f[j_coord_offset+DIM*1+YY] -= ty;
 368             f[j_coord_offset+DIM*1+ZZ] -= tz;
 369
 370             /**************************
 371              * CALCULATE INTERACTIONS *
 372              **************************/
 373
 374             /* REACTION-FIELD ELECTROSTATICS */
 375             velec            = qq12*(rinv12+krf*rsq12-crf);
 376             felec            = qq12*(rinv12*rinvsq12-krf2);
 377
 378             /* Update potential sums from outer loop */
 379             velecsum        += velec;
 380
 381             fscal            = felec;
 382
 383             /* Calculate temporary vectorial force */
 384             tx               = fscal*dx12;
 385             ty               = fscal*dy12;
 386             tz               = fscal*dz12;
 387
 388             /* Update vectorial force */
 389             fix1            += tx;
 390             fiy1            += ty;
 391             fiz1            += tz;
 392             f[j_coord_offset+DIM*2+XX] -= tx;
 393             f[j_coord_offset+DIM*2+YY] -= ty;
 394             f[j_coord_offset+DIM*2+ZZ] -= tz;
 395
 396             /**************************
 397              * CALCULATE INTERACTIONS *
 398              **************************/
 399
 400             /* REACTION-FIELD ELECTROSTATICS */
 401             velec            = qq13*(rinv13+krf*rsq13-crf);
 402             felec            = qq13*(rinv13*rinvsq13-krf2);
 403
 404             /* Update potential sums from outer loop */
 405             velecsum        += velec;
 406
 407             fscal            = felec;
 408
 409             /* Calculate temporary vectorial force */
 410             tx               = fscal*dx13;
 411             ty               = fscal*dy13;
 412             tz               = fscal*dz13;
 413
 414             /* Update vectorial force */
 415             fix1            += tx;
 416             fiy1            += ty;
 417             fiz1            += tz;
 418             f[j_coord_offset+DIM*3+XX] -= tx;
 419             f[j_coord_offset+DIM*3+YY] -= ty;
 420             f[j_coord_offset+DIM*3+ZZ] -= tz;
 421
 422             /**************************
 423              * CALCULATE INTERACTIONS *
 424              **************************/
 425
 426             /* REACTION-FIELD ELECTROSTATICS */
 427             velec            = qq21*(rinv21+krf*rsq21-crf);
 428             felec            = qq21*(rinv21*rinvsq21-krf2);
 429
 430             /* Update potential sums from outer loop */
 431             velecsum        += velec;
 432
 433             fscal            = felec;
 434
 435             /* Calculate temporary vectorial force */
 436             tx               = fscal*dx21;
 437             ty               = fscal*dy21;
 438             tz               = fscal*dz21;
 439
 440             /* Update vectorial force */
 441             fix2            += tx;
 442             fiy2            += ty;
 443             fiz2            += tz;
 444             f[j_coord_offset+DIM*1+XX] -= tx;
 445             f[j_coord_offset+DIM*1+YY] -= ty;
 446             f[j_coord_offset+DIM*1+ZZ] -= tz;
 447
 448             /**************************
 449              * CALCULATE INTERACTIONS *
 450              **************************/
 451
 452             /* REACTION-FIELD ELECTROSTATICS */
 453             velec            = qq22*(rinv22+krf*rsq22-crf);
 454             felec            = qq22*(rinv22*rinvsq22-krf2);
 455
 456             /* Update potential sums from outer loop */
 457             velecsum        += velec;
 458
 459             fscal            = felec;
 460
 461             /* Calculate temporary vectorial force */
 462             tx               = fscal*dx22;
 463             ty               = fscal*dy22;
 464             tz               = fscal*dz22;
 465
 466             /* Update vectorial force */
 467             fix2            += tx;
 468             fiy2            += ty;
 469             fiz2            += tz;
 470             f[j_coord_offset+DIM*2+XX] -= tx;
 471             f[j_coord_offset+DIM*2+YY] -= ty;
 472             f[j_coord_offset+DIM*2+ZZ] -= tz;
 473
 474             /**************************
 475              * CALCULATE INTERACTIONS *
 476              **************************/
 477
 478             /* REACTION-FIELD ELECTROSTATICS */
 479             velec            = qq23*(rinv23+krf*rsq23-crf);
 480             felec            = qq23*(rinv23*rinvsq23-krf2);
 481
 482             /* Update potential sums from outer loop */
 483             velecsum        += velec;
 484
 485             fscal            = felec;
 486
 487             /* Calculate temporary vectorial force */
 488             tx               = fscal*dx23;
 489             ty               = fscal*dy23;
 490             tz               = fscal*dz23;
 491
 492             /* Update vectorial force */
 493             fix2            += tx;
 494             fiy2            += ty;
 495             fiz2            += tz;
 496             f[j_coord_offset+DIM*3+XX] -= tx;
 497             f[j_coord_offset+DIM*3+YY] -= ty;
 498             f[j_coord_offset+DIM*3+ZZ] -= tz;
 499
 500             /**************************
 501              * CALCULATE INTERACTIONS *
 502              **************************/
 503
 504             /* REACTION-FIELD ELECTROSTATICS */
 505             velec            = qq31*(rinv31+krf*rsq31-crf);
 506             felec            = qq31*(rinv31*rinvsq31-krf2);
 507
 508             /* Update potential sums from outer loop */
 509             velecsum        += velec;
 510
 511             fscal            = felec;
 512
 513             /* Calculate temporary vectorial force */
 514             tx               = fscal*dx31;
 515             ty               = fscal*dy31;
 516             tz               = fscal*dz31;
 517
 518             /* Update vectorial force */
 519             fix3            += tx;
 520             fiy3            += ty;
 521             fiz3            += tz;
 522             f[j_coord_offset+DIM*1+XX] -= tx;
 523             f[j_coord_offset+DIM*1+YY] -= ty;
 524             f[j_coord_offset+DIM*1+ZZ] -= tz;
 525
 526             /**************************
 527              * CALCULATE INTERACTIONS *
 528              **************************/
 529
 530             /* REACTION-FIELD ELECTROSTATICS */
 531             velec            = qq32*(rinv32+krf*rsq32-crf);
 532             felec            = qq32*(rinv32*rinvsq32-krf2);
 533
 534             /* Update potential sums from outer loop */
 535             velecsum        += velec;
 536
 537             fscal            = felec;
 538
 539             /* Calculate temporary vectorial force */
 540             tx               = fscal*dx32;
 541             ty               = fscal*dy32;
 542             tz               = fscal*dz32;
 543
 544             /* Update vectorial force */
 545             fix3            += tx;
 546             fiy3            += ty;
 547             fiz3            += tz;
 548             f[j_coord_offset+DIM*2+XX] -= tx;
 549             f[j_coord_offset+DIM*2+YY] -= ty;
 550             f[j_coord_offset+DIM*2+ZZ] -= tz;
 551
 552             /**************************
 553              * CALCULATE INTERACTIONS *
 554              **************************/
 555
 556             /* REACTION-FIELD ELECTROSTATICS */
 557             velec            = qq33*(rinv33+krf*rsq33-crf);
 558             felec            = qq33*(rinv33*rinvsq33-krf2);
 559
 560             /* Update potential sums from outer loop */
 561             velecsum        += velec;
 562
 563             fscal            = felec;
 564
 565             /* Calculate temporary vectorial force */
 566             tx               = fscal*dx33;
 567             ty               = fscal*dy33;
 568             tz               = fscal*dz33;
 569
 570             /* Update vectorial force */
 571             fix3            += tx;
 572             fiy3            += ty;
 573             fiz3            += tz;
 574             f[j_coord_offset+DIM*3+XX] -= tx;
 575             f[j_coord_offset+DIM*3+YY] -= ty;
 576             f[j_coord_offset+DIM*3+ZZ] -= tz;
 577
 578             /* Inner loop uses 334 flops */
 579         }
 580         /* End of innermost loop */
 581
 582         tx = ty = tz = 0;
 583         f[i_coord_offset+DIM*0+XX] += fix0;
 584         f[i_coord_offset+DIM*0+YY] += fiy0;
 585         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 586         tx                         += fix0;
 587         ty                         += fiy0;
 588         tz                         += fiz0;
 589         f[i_coord_offset+DIM*1+XX] += fix1;
 590         f[i_coord_offset+DIM*1+YY] += fiy1;
 591         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 592         tx                         += fix1;
 593         ty                         += fiy1;
 594         tz                         += fiz1;
 595         f[i_coord_offset+DIM*2+XX] += fix2;
 596         f[i_coord_offset+DIM*2+YY] += fiy2;
 597         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 598         tx                         += fix2;
 599         ty                         += fiy2;
 600         tz                         += fiz2;
 601         f[i_coord_offset+DIM*3+XX] += fix3;
 602         f[i_coord_offset+DIM*3+YY] += fiy3;
 603         f[i_coord_offset+DIM*3+ZZ] += fiz3;
 604         tx                         += fix3;
 605         ty                         += fiy3;
 606         tz                         += fiz3;
 607         fshift[i_shift_offset+XX]  += tx;
 608         fshift[i_shift_offset+YY]  += ty;
 609         fshift[i_shift_offset+ZZ]  += tz;
 610
 611         ggid                        = gid[iidx];
 612         /* Update potential energies */
 613         kernel_data->energygrp_elec[ggid] += velecsum;
 614         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 615
 616         /* Increment number of inner iterations */
 617         inneriter                  += j_index_end - j_index_start;
 618
 619         /* Outer loop uses 41 flops */
 620     }
 621
 622     /* Increment number of outer iterations */
 623     outeriter        += nri;
 624
 625     /* Update outer/inner flops */
 626
 627     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*41 + inneriter*334);
 628 }
 629 /*
 630  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwCSTab_GeomW4W4_F_c
 631  * Electrostatics interaction: ReactionField
 632  * VdW interaction:            CubicSplineTable
 633  * Geometry:                   Water4-Water4
 634  * Calculate force/pot:        Force
 635  */
 636 void
 637 nb_kernel_ElecRF_VdwCSTab_GeomW4W4_F_c
 638                     (t_nblist                    * gmx_restrict       nlist,
 639                      rvec                        * gmx_restrict          xx,
 640                      rvec                        * gmx_restrict          ff,
 641                      t_forcerec                  * gmx_restrict          fr,
 642                      t_mdatoms                   * gmx_restrict     mdatoms,
 643                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 644                      t_nrnb                      * gmx_restrict        nrnb)
 645 {
 646     int              i_shift_offset,i_coord_offset,j_coord_offset;
 647     int              j_index_start,j_index_end;
 648     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 649     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 650     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 651     real             *shiftvec,*fshift,*x,*f;
 652     int              vdwioffset0;
 653     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 654     int              vdwioffset1;
 655     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 656     int              vdwioffset2;
 657     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 658     int              vdwioffset3;
 659     real             ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 660     int              vdwjidx0;
 661     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 662     int              vdwjidx1;
 663     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
 664     int              vdwjidx2;
 665     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
 666     int              vdwjidx3;
 667     real             jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
 668     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 669     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
 670     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
 671     real             dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13,cexp1_13,cexp2_13;
 672     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
 673     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
 674     real             dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23,cexp1_23,cexp2_23;
 675     real             dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31,cexp1_31,cexp2_31;
 676     real             dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32,cexp1_32,cexp2_32;
 677     real             dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33,cexp1_33,cexp2_33;
 678     real             velec,felec,velecsum,facel,crf,krf,krf2;
 679     real             *charge;
 680     int              nvdwtype;
 681     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 682     int              *vdwtype;
 683     real             *vdwparam;
 684     int              vfitab;
 685     real             rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF;
 686     real             *vftab;
 687
 688     x                = xx[0];
 689     f                = ff[0];
 690
 691     nri              = nlist->nri;
 692     iinr             = nlist->iinr;
 693     jindex           = nlist->jindex;
 694     jjnr             = nlist->jjnr;
 695     shiftidx         = nlist->shift;
 696     gid              = nlist->gid;
 697     shiftvec         = fr->shift_vec[0];
 698     fshift           = fr->fshift[0];
 699     facel            = fr->epsfac;
 700     charge           = mdatoms->chargeA;
 701     krf              = fr->ic->k_rf;
 702     krf2             = krf*2.0;
 703     crf              = fr->ic->c_rf;
 704     nvdwtype         = fr->ntype;
 705     vdwparam         = fr->nbfp;
 706     vdwtype          = mdatoms->typeA;
 707
 708     vftab            = kernel_data->table_vdw->data;
 709     vftabscale       = kernel_data->table_vdw->scale;
 710
 711     /* Setup water-specific parameters */
 712     inr              = nlist->iinr[0];
 713     iq1              = facel*charge[inr+1];
 714     iq2              = facel*charge[inr+2];
 715     iq3              = facel*charge[inr+3];
 716     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 717
 718     jq1              = charge[inr+1];
 719     jq2              = charge[inr+2];
 720     jq3              = charge[inr+3];
 721     vdwjidx0         = 2*vdwtype[inr+0];
 722     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 723     c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 724     qq11             = iq1*jq1;
 725     qq12             = iq1*jq2;
 726     qq13             = iq1*jq3;
 727     qq21             = iq2*jq1;
 728     qq22             = iq2*jq2;
 729     qq23             = iq2*jq3;
 730     qq31             = iq3*jq1;
 731     qq32             = iq3*jq2;
 732     qq33             = iq3*jq3;
 733
 734     outeriter        = 0;
 735     inneriter        = 0;
 736
 737     /* Start outer loop over neighborlists */
 738     for(iidx=0; iidx<nri; iidx++)
 739     {
 740         /* Load shift vector for this list */
 741         i_shift_offset   = DIM*shiftidx[iidx];
 742         shX              = shiftvec[i_shift_offset+XX];
 743         shY              = shiftvec[i_shift_offset+YY];
 744         shZ              = shiftvec[i_shift_offset+ZZ];
 745
 746         /* Load limits for loop over neighbors */
 747         j_index_start    = jindex[iidx];
 748         j_index_end      = jindex[iidx+1];
 749
 750         /* Get outer coordinate index */
 751         inr              = iinr[iidx];
 752         i_coord_offset   = DIM*inr;
 753
 754         /* Load i particle coords and add shift vector */
 755         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 756         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 757         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 758         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 759         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 760         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 761         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 762         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 763         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 764         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 765         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 766         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 767
 768         fix0             = 0.0;
 769         fiy0             = 0.0;
 770         fiz0             = 0.0;
 771         fix1             = 0.0;
 772         fiy1             = 0.0;
 773         fiz1             = 0.0;
 774         fix2             = 0.0;
 775         fiy2             = 0.0;
 776         fiz2             = 0.0;
 777         fix3             = 0.0;
 778         fiy3             = 0.0;
 779         fiz3             = 0.0;
 780
 781         /* Start inner kernel loop */
 782         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 783         {
 784             /* Get j neighbor index, and coordinate index */
 785             jnr              = jjnr[jidx];
 786             j_coord_offset   = DIM*jnr;
 787
 788             /* load j atom coordinates */
 789             jx0              = x[j_coord_offset+DIM*0+XX];
 790             jy0              = x[j_coord_offset+DIM*0+YY];
 791             jz0              = x[j_coord_offset+DIM*0+ZZ];
 792             jx1              = x[j_coord_offset+DIM*1+XX];
 793             jy1              = x[j_coord_offset+DIM*1+YY];
 794             jz1              = x[j_coord_offset+DIM*1+ZZ];
 795             jx2              = x[j_coord_offset+DIM*2+XX];
 796             jy2              = x[j_coord_offset+DIM*2+YY];
 797             jz2              = x[j_coord_offset+DIM*2+ZZ];
 798             jx3              = x[j_coord_offset+DIM*3+XX];
 799             jy3              = x[j_coord_offset+DIM*3+YY];
 800             jz3              = x[j_coord_offset+DIM*3+ZZ];
 801
 802             /* Calculate displacement vector */
 803             dx00             = ix0 - jx0;
 804             dy00             = iy0 - jy0;
 805             dz00             = iz0 - jz0;
 806             dx11             = ix1 - jx1;
 807             dy11             = iy1 - jy1;
 808             dz11             = iz1 - jz1;
 809             dx12             = ix1 - jx2;
 810             dy12             = iy1 - jy2;
 811             dz12             = iz1 - jz2;
 812             dx13             = ix1 - jx3;
 813             dy13             = iy1 - jy3;
 814             dz13             = iz1 - jz3;
 815             dx21             = ix2 - jx1;
 816             dy21             = iy2 - jy1;
 817             dz21             = iz2 - jz1;
 818             dx22             = ix2 - jx2;
 819             dy22             = iy2 - jy2;
 820             dz22             = iz2 - jz2;
 821             dx23             = ix2 - jx3;
 822             dy23             = iy2 - jy3;
 823             dz23             = iz2 - jz3;
 824             dx31             = ix3 - jx1;
 825             dy31             = iy3 - jy1;
 826             dz31             = iz3 - jz1;
 827             dx32             = ix3 - jx2;
 828             dy32             = iy3 - jy2;
 829             dz32             = iz3 - jz2;
 830             dx33             = ix3 - jx3;
 831             dy33             = iy3 - jy3;
 832             dz33             = iz3 - jz3;
 833
 834             /* Calculate squared distance and things based on it */
 835             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 836             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 837             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 838             rsq13            = dx13*dx13+dy13*dy13+dz13*dz13;
 839             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 840             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 841             rsq23            = dx23*dx23+dy23*dy23+dz23*dz23;
 842             rsq31            = dx31*dx31+dy31*dy31+dz31*dz31;
 843             rsq32            = dx32*dx32+dy32*dy32+dz32*dz32;
 844             rsq33            = dx33*dx33+dy33*dy33+dz33*dz33;
 845
 846             rinv00           = gmx_invsqrt(rsq00);
 847             rinv11           = gmx_invsqrt(rsq11);
 848             rinv12           = gmx_invsqrt(rsq12);
 849             rinv13           = gmx_invsqrt(rsq13);
 850             rinv21           = gmx_invsqrt(rsq21);
 851             rinv22           = gmx_invsqrt(rsq22);
 852             rinv23           = gmx_invsqrt(rsq23);
 853             rinv31           = gmx_invsqrt(rsq31);
 854             rinv32           = gmx_invsqrt(rsq32);
 855             rinv33           = gmx_invsqrt(rsq33);
 856
 857             rinvsq11         = rinv11*rinv11;
 858             rinvsq12         = rinv12*rinv12;
 859             rinvsq13         = rinv13*rinv13;
 860             rinvsq21         = rinv21*rinv21;
 861             rinvsq22         = rinv22*rinv22;
 862             rinvsq23         = rinv23*rinv23;
 863             rinvsq31         = rinv31*rinv31;
 864             rinvsq32         = rinv32*rinv32;
 865             rinvsq33         = rinv33*rinv33;
 866
 867             /**************************
 868              * CALCULATE INTERACTIONS *
 869              **************************/
 870
 871             r00              = rsq00*rinv00;
 872
 873             /* Calculate table index by multiplying r with table scale and truncate to integer */
 874             rt               = r00*vftabscale;
 875             vfitab           = rt;
 876             vfeps            = rt-vfitab;
 877             vfitab           = 2*4*vfitab;
 878
 879             /* CUBIC SPLINE TABLE DISPERSION */
 880             vfitab          += 0;
 881             F                = vftab[vfitab+1];
 882             Geps             = vfeps*vftab[vfitab+2];
 883             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 884             Fp               = F+Geps+Heps2;
 885             FF               = Fp+Geps+2.0*Heps2;
 886             fvdw6            = c6_00*FF;
 887
 888             /* CUBIC SPLINE TABLE REPULSION */
 889             F                = vftab[vfitab+5];
 890             Geps             = vfeps*vftab[vfitab+6];
 891             Heps2            = vfeps*vfeps*vftab[vfitab+7];
 892             Fp               = F+Geps+Heps2;
 893             FF               = Fp+Geps+2.0*Heps2;
 894             fvdw12           = c12_00*FF;
 895             fvdw             = -(fvdw6+fvdw12)*vftabscale*rinv00;
 896
 897             fscal            = fvdw;
 898
 899             /* Calculate temporary vectorial force */
 900             tx               = fscal*dx00;
 901             ty               = fscal*dy00;
 902             tz               = fscal*dz00;
 903
 904             /* Update vectorial force */
 905             fix0            += tx;
 906             fiy0            += ty;
 907             fiz0            += tz;
 908             f[j_coord_offset+DIM*0+XX] -= tx;
 909             f[j_coord_offset+DIM*0+YY] -= ty;
 910             f[j_coord_offset+DIM*0+ZZ] -= tz;
 911
 912             /**************************
 913              * CALCULATE INTERACTIONS *
 914              **************************/
 915
 916             /* REACTION-FIELD ELECTROSTATICS */
 917             felec            = qq11*(rinv11*rinvsq11-krf2);
 918
 919             fscal            = felec;
 920
 921             /* Calculate temporary vectorial force */
 922             tx               = fscal*dx11;
 923             ty               = fscal*dy11;
 924             tz               = fscal*dz11;
 925
 926             /* Update vectorial force */
 927             fix1            += tx;
 928             fiy1            += ty;
 929             fiz1            += tz;
 930             f[j_coord_offset+DIM*1+XX] -= tx;
 931             f[j_coord_offset+DIM*1+YY] -= ty;
 932             f[j_coord_offset+DIM*1+ZZ] -= tz;
 933
 934             /**************************
 935              * CALCULATE INTERACTIONS *
 936              **************************/
 937
 938             /* REACTION-FIELD ELECTROSTATICS */
 939             felec            = qq12*(rinv12*rinvsq12-krf2);
 940
 941             fscal            = felec;
 942
 943             /* Calculate temporary vectorial force */
 944             tx               = fscal*dx12;
 945             ty               = fscal*dy12;
 946             tz               = fscal*dz12;
 947
 948             /* Update vectorial force */
 949             fix1            += tx;
 950             fiy1            += ty;
 951             fiz1            += tz;
 952             f[j_coord_offset+DIM*2+XX] -= tx;
 953             f[j_coord_offset+DIM*2+YY] -= ty;
 954             f[j_coord_offset+DIM*2+ZZ] -= tz;
 955
 956             /**************************
 957              * CALCULATE INTERACTIONS *
 958              **************************/
 959
 960             /* REACTION-FIELD ELECTROSTATICS */
 961             felec            = qq13*(rinv13*rinvsq13-krf2);
 962
 963             fscal            = felec;
 964
 965             /* Calculate temporary vectorial force */
 966             tx               = fscal*dx13;
 967             ty               = fscal*dy13;
 968             tz               = fscal*dz13;
 969
 970             /* Update vectorial force */
 971             fix1            += tx;
 972             fiy1            += ty;
 973             fiz1            += tz;
 974             f[j_coord_offset+DIM*3+XX] -= tx;
 975             f[j_coord_offset+DIM*3+YY] -= ty;
 976             f[j_coord_offset+DIM*3+ZZ] -= tz;
 977
 978             /**************************
 979              * CALCULATE INTERACTIONS *
 980              **************************/
 981
 982             /* REACTION-FIELD ELECTROSTATICS */
 983             felec            = qq21*(rinv21*rinvsq21-krf2);
 984
 985             fscal            = felec;
 986
 987             /* Calculate temporary vectorial force */
 988             tx               = fscal*dx21;
 989             ty               = fscal*dy21;
 990             tz               = fscal*dz21;
 991
 992             /* Update vectorial force */
 993             fix2            += tx;
 994             fiy2            += ty;
 995             fiz2            += tz;
 996             f[j_coord_offset+DIM*1+XX] -= tx;
 997             f[j_coord_offset+DIM*1+YY] -= ty;
 998             f[j_coord_offset+DIM*1+ZZ] -= tz;
 999
1000             /**************************
1001              * CALCULATE INTERACTIONS *
1002              **************************/
1003
1004             /* REACTION-FIELD ELECTROSTATICS */
1005             felec            = qq22*(rinv22*rinvsq22-krf2);
1006
1007             fscal            = felec;
1008
1009             /* Calculate temporary vectorial force */
1010             tx               = fscal*dx22;
1011             ty               = fscal*dy22;
1012             tz               = fscal*dz22;
1013
1014             /* Update vectorial force */
1015             fix2            += tx;
1016             fiy2            += ty;
1017             fiz2            += tz;
1018             f[j_coord_offset+DIM*2+XX] -= tx;
1019             f[j_coord_offset+DIM*2+YY] -= ty;
1020             f[j_coord_offset+DIM*2+ZZ] -= tz;
1021
1022             /**************************
1023              * CALCULATE INTERACTIONS *
1024              **************************/
1025
1026             /* REACTION-FIELD ELECTROSTATICS */
1027             felec            = qq23*(rinv23*rinvsq23-krf2);
1028
1029             fscal            = felec;
1030
1031             /* Calculate temporary vectorial force */
1032             tx               = fscal*dx23;
1033             ty               = fscal*dy23;
1034             tz               = fscal*dz23;
1035
1036             /* Update vectorial force */
1037             fix2            += tx;
1038             fiy2            += ty;
1039             fiz2            += tz;
1040             f[j_coord_offset+DIM*3+XX] -= tx;
1041             f[j_coord_offset+DIM*3+YY] -= ty;
1042             f[j_coord_offset+DIM*3+ZZ] -= tz;
1043
1044             /**************************
1045              * CALCULATE INTERACTIONS *
1046              **************************/
1047
1048             /* REACTION-FIELD ELECTROSTATICS */
1049             felec            = qq31*(rinv31*rinvsq31-krf2);
1050
1051             fscal            = felec;
1052
1053             /* Calculate temporary vectorial force */
1054             tx               = fscal*dx31;
1055             ty               = fscal*dy31;
1056             tz               = fscal*dz31;
1057
1058             /* Update vectorial force */
1059             fix3            += tx;
1060             fiy3            += ty;
1061             fiz3            += tz;
1062             f[j_coord_offset+DIM*1+XX] -= tx;
1063             f[j_coord_offset+DIM*1+YY] -= ty;
1064             f[j_coord_offset+DIM*1+ZZ] -= tz;
1065
1066             /**************************
1067              * CALCULATE INTERACTIONS *
1068              **************************/
1069
1070             /* REACTION-FIELD ELECTROSTATICS */
1071             felec            = qq32*(rinv32*rinvsq32-krf2);
1072
1073             fscal            = felec;
1074
1075             /* Calculate temporary vectorial force */
1076             tx               = fscal*dx32;
1077             ty               = fscal*dy32;
1078             tz               = fscal*dz32;
1079
1080             /* Update vectorial force */
1081             fix3            += tx;
1082             fiy3            += ty;
1083             fiz3            += tz;
1084             f[j_coord_offset+DIM*2+XX] -= tx;
1085             f[j_coord_offset+DIM*2+YY] -= ty;
1086             f[j_coord_offset+DIM*2+ZZ] -= tz;
1087
1088             /**************************
1089              * CALCULATE INTERACTIONS *
1090              **************************/
1091
1092             /* REACTION-FIELD ELECTROSTATICS */
1093             felec            = qq33*(rinv33*rinvsq33-krf2);
1094
1095             fscal            = felec;
1096
1097             /* Calculate temporary vectorial force */
1098             tx               = fscal*dx33;
1099             ty               = fscal*dy33;
1100             tz               = fscal*dz33;
1101
1102             /* Update vectorial force */
1103             fix3            += tx;
1104             fiy3            += ty;
1105             fiz3            += tz;
1106             f[j_coord_offset+DIM*3+XX] -= tx;
1107             f[j_coord_offset+DIM*3+YY] -= ty;
1108             f[j_coord_offset+DIM*3+ZZ] -= tz;
1109
1110             /* Inner loop uses 281 flops */
1111         }
1112         /* End of innermost loop */
1113
1114         tx = ty = tz = 0;
1115         f[i_coord_offset+DIM*0+XX] += fix0;
1116         f[i_coord_offset+DIM*0+YY] += fiy0;
1117         f[i_coord_offset+DIM*0+ZZ] += fiz0;
1118         tx                         += fix0;
1119         ty                         += fiy0;
1120         tz                         += fiz0;
1121         f[i_coord_offset+DIM*1+XX] += fix1;
1122         f[i_coord_offset+DIM*1+YY] += fiy1;
1123         f[i_coord_offset+DIM*1+ZZ] += fiz1;
1124         tx                         += fix1;
1125         ty                         += fiy1;
1126         tz                         += fiz1;
1127         f[i_coord_offset+DIM*2+XX] += fix2;
1128         f[i_coord_offset+DIM*2+YY] += fiy2;
1129         f[i_coord_offset+DIM*2+ZZ] += fiz2;
1130         tx                         += fix2;
1131         ty                         += fiy2;
1132         tz                         += fiz2;
1133         f[i_coord_offset+DIM*3+XX] += fix3;
1134         f[i_coord_offset+DIM*3+YY] += fiy3;
1135         f[i_coord_offset+DIM*3+ZZ] += fiz3;
1136         tx                         += fix3;
1137         ty                         += fiy3;
1138         tz                         += fiz3;
1139         fshift[i_shift_offset+XX]  += tx;
1140         fshift[i_shift_offset+YY]  += ty;
1141         fshift[i_shift_offset+ZZ]  += tz;
1142
1143         /* Increment number of inner iterations */
1144         inneriter                  += j_index_end - j_index_start;
1145
1146         /* Outer loop uses 39 flops */
1147     }
1148
1149     /* Increment number of outer iterations */
1150     outeriter        += nri;
1151
1152     /* Update outer/inner flops */
1153
1154     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*39 + inneriter*281);
1155 }