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, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
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  17  * Lesser General Public License for more details.
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  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS c kernel generator.
  37  */
  38 #ifdef HAVE_CONFIG_H
  39 #include <config.h>
  40 #endif
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "types/simple.h"
  46 #include "vec.h"
  47 #include "nrnb.h"
  48
  49 /*
  50  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwCSTab_GeomW4W4_VF_c
  51  * Electrostatics interaction: ReactionField
  52  * VdW interaction:            CubicSplineTable
  53  * Geometry:                   Water4-Water4
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecRF_VdwCSTab_GeomW4W4_VF_c
  58                     (t_nblist                    * gmx_restrict       nlist,
  59                      rvec                        * gmx_restrict          xx,
  60                      rvec                        * gmx_restrict          ff,
  61                      t_forcerec                  * gmx_restrict          fr,
  62                      t_mdatoms                   * gmx_restrict     mdatoms,
  63                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  64                      t_nrnb                      * gmx_restrict        nrnb)
  65 {
  66     int              i_shift_offset,i_coord_offset,j_coord_offset;
  67     int              j_index_start,j_index_end;
  68     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
  69     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
  70     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  71     real             *shiftvec,*fshift,*x,*f;
  72     int              vdwioffset0;
  73     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  74     int              vdwioffset1;
  75     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  76     int              vdwioffset2;
  77     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  78     int              vdwioffset3;
  79     real             ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  80     int              vdwjidx0;
  81     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  82     int              vdwjidx1;
  83     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  84     int              vdwjidx2;
  85     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  86     int              vdwjidx3;
  87     real             jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
  88     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
  89     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
  90     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
  91     real             dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13,cexp1_13,cexp2_13;
  92     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
  93     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
  94     real             dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23,cexp1_23,cexp2_23;
  95     real             dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31,cexp1_31,cexp2_31;
  96     real             dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32,cexp1_32,cexp2_32;
  97     real             dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33,cexp1_33,cexp2_33;
  98     real             velec,felec,velecsum,facel,crf,krf,krf2;
  99     real             *charge;
 100     int              nvdwtype;
 101     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 102     int              *vdwtype;
 103     real             *vdwparam;
 104     int              vfitab;
 105     real             rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF;
 106     real             *vftab;
 107
 108     x                = xx[0];
 109     f                = ff[0];
 110
 111     nri              = nlist->nri;
 112     iinr             = nlist->iinr;
 113     jindex           = nlist->jindex;
 114     jjnr             = nlist->jjnr;
 115     shiftidx         = nlist->shift;
 116     gid              = nlist->gid;
 117     shiftvec         = fr->shift_vec[0];
 118     fshift           = fr->fshift[0];
 119     facel            = fr->epsfac;
 120     charge           = mdatoms->chargeA;
 121     krf              = fr->ic->k_rf;
 122     krf2             = krf*2.0;
 123     crf              = fr->ic->c_rf;
 124     nvdwtype         = fr->ntype;
 125     vdwparam         = fr->nbfp;
 126     vdwtype          = mdatoms->typeA;
 127
 128     vftab            = kernel_data->table_vdw->data;
 129     vftabscale       = kernel_data->table_vdw->scale;
 130
 131     /* Setup water-specific parameters */
 132     inr              = nlist->iinr[0];
 133     iq1              = facel*charge[inr+1];
 134     iq2              = facel*charge[inr+2];
 135     iq3              = facel*charge[inr+3];
 136     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 137
 138     jq1              = charge[inr+1];
 139     jq2              = charge[inr+2];
 140     jq3              = charge[inr+3];
 141     vdwjidx0         = 2*vdwtype[inr+0];
 142     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 143     c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 144     qq11             = iq1*jq1;
 145     qq12             = iq1*jq2;
 146     qq13             = iq1*jq3;
 147     qq21             = iq2*jq1;
 148     qq22             = iq2*jq2;
 149     qq23             = iq2*jq3;
 150     qq31             = iq3*jq1;
 151     qq32             = iq3*jq2;
 152     qq33             = iq3*jq3;
 153
 154     outeriter        = 0;
 155     inneriter        = 0;
 156
 157     /* Start outer loop over neighborlists */
 158     for(iidx=0; iidx<nri; iidx++)
 159     {
 160         /* Load shift vector for this list */
 161         i_shift_offset   = DIM*shiftidx[iidx];
 162         shX              = shiftvec[i_shift_offset+XX];
 163         shY              = shiftvec[i_shift_offset+YY];
 164         shZ              = shiftvec[i_shift_offset+ZZ];
 165
 166         /* Load limits for loop over neighbors */
 167         j_index_start    = jindex[iidx];
 168         j_index_end      = jindex[iidx+1];
 169
 170         /* Get outer coordinate index */
 171         inr              = iinr[iidx];
 172         i_coord_offset   = DIM*inr;
 173
 174         /* Load i particle coords and add shift vector */
 175         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 176         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 177         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 178         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 179         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 180         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 181         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 182         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 183         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 184         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 185         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 186         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 187
 188         fix0             = 0.0;
 189         fiy0             = 0.0;
 190         fiz0             = 0.0;
 191         fix1             = 0.0;
 192         fiy1             = 0.0;
 193         fiz1             = 0.0;
 194         fix2             = 0.0;
 195         fiy2             = 0.0;
 196         fiz2             = 0.0;
 197         fix3             = 0.0;
 198         fiy3             = 0.0;
 199         fiz3             = 0.0;
 200
 201         /* Reset potential sums */
 202         velecsum         = 0.0;
 203         vvdwsum          = 0.0;
 204
 205         /* Start inner kernel loop */
 206         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 207         {
 208             /* Get j neighbor index, and coordinate index */
 209             jnr              = jjnr[jidx];
 210             j_coord_offset   = DIM*jnr;
 211
 212             /* load j atom coordinates */
 213             jx0              = x[j_coord_offset+DIM*0+XX];
 214             jy0              = x[j_coord_offset+DIM*0+YY];
 215             jz0              = x[j_coord_offset+DIM*0+ZZ];
 216             jx1              = x[j_coord_offset+DIM*1+XX];
 217             jy1              = x[j_coord_offset+DIM*1+YY];
 218             jz1              = x[j_coord_offset+DIM*1+ZZ];
 219             jx2              = x[j_coord_offset+DIM*2+XX];
 220             jy2              = x[j_coord_offset+DIM*2+YY];
 221             jz2              = x[j_coord_offset+DIM*2+ZZ];
 222             jx3              = x[j_coord_offset+DIM*3+XX];
 223             jy3              = x[j_coord_offset+DIM*3+YY];
 224             jz3              = x[j_coord_offset+DIM*3+ZZ];
 225
 226             /* Calculate displacement vector */
 227             dx00             = ix0 - jx0;
 228             dy00             = iy0 - jy0;
 229             dz00             = iz0 - jz0;
 230             dx11             = ix1 - jx1;
 231             dy11             = iy1 - jy1;
 232             dz11             = iz1 - jz1;
 233             dx12             = ix1 - jx2;
 234             dy12             = iy1 - jy2;
 235             dz12             = iz1 - jz2;
 236             dx13             = ix1 - jx3;
 237             dy13             = iy1 - jy3;
 238             dz13             = iz1 - jz3;
 239             dx21             = ix2 - jx1;
 240             dy21             = iy2 - jy1;
 241             dz21             = iz2 - jz1;
 242             dx22             = ix2 - jx2;
 243             dy22             = iy2 - jy2;
 244             dz22             = iz2 - jz2;
 245             dx23             = ix2 - jx3;
 246             dy23             = iy2 - jy3;
 247             dz23             = iz2 - jz3;
 248             dx31             = ix3 - jx1;
 249             dy31             = iy3 - jy1;
 250             dz31             = iz3 - jz1;
 251             dx32             = ix3 - jx2;
 252             dy32             = iy3 - jy2;
 253             dz32             = iz3 - jz2;
 254             dx33             = ix3 - jx3;
 255             dy33             = iy3 - jy3;
 256             dz33             = iz3 - jz3;
 257
 258             /* Calculate squared distance and things based on it */
 259             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 260             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 261             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 262             rsq13            = dx13*dx13+dy13*dy13+dz13*dz13;
 263             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 264             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 265             rsq23            = dx23*dx23+dy23*dy23+dz23*dz23;
 266             rsq31            = dx31*dx31+dy31*dy31+dz31*dz31;
 267             rsq32            = dx32*dx32+dy32*dy32+dz32*dz32;
 268             rsq33            = dx33*dx33+dy33*dy33+dz33*dz33;
 269
 270             rinv00           = gmx_invsqrt(rsq00);
 271             rinv11           = gmx_invsqrt(rsq11);
 272             rinv12           = gmx_invsqrt(rsq12);
 273             rinv13           = gmx_invsqrt(rsq13);
 274             rinv21           = gmx_invsqrt(rsq21);
 275             rinv22           = gmx_invsqrt(rsq22);
 276             rinv23           = gmx_invsqrt(rsq23);
 277             rinv31           = gmx_invsqrt(rsq31);
 278             rinv32           = gmx_invsqrt(rsq32);
 279             rinv33           = gmx_invsqrt(rsq33);
 280
 281             rinvsq11         = rinv11*rinv11;
 282             rinvsq12         = rinv12*rinv12;
 283             rinvsq13         = rinv13*rinv13;
 284             rinvsq21         = rinv21*rinv21;
 285             rinvsq22         = rinv22*rinv22;
 286             rinvsq23         = rinv23*rinv23;
 287             rinvsq31         = rinv31*rinv31;
 288             rinvsq32         = rinv32*rinv32;
 289             rinvsq33         = rinv33*rinv33;
 290
 291             /**************************
 292              * CALCULATE INTERACTIONS *
 293              **************************/
 294
 295             r00              = rsq00*rinv00;
 296
 297             /* Calculate table index by multiplying r with table scale and truncate to integer */
 298             rt               = r00*vftabscale;
 299             vfitab           = rt;
 300             vfeps            = rt-vfitab;
 301             vfitab           = 2*4*vfitab;
 302
 303             /* CUBIC SPLINE TABLE DISPERSION */
 304             vfitab          += 0;
 305             Y                = vftab[vfitab];
 306             F                = vftab[vfitab+1];
 307             Geps             = vfeps*vftab[vfitab+2];
 308             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 309             Fp               = F+Geps+Heps2;
 310             VV               = Y+vfeps*Fp;
 311             vvdw6            = c6_00*VV;
 312             FF               = Fp+Geps+2.0*Heps2;
 313             fvdw6            = c6_00*FF;
 314
 315             /* CUBIC SPLINE TABLE REPULSION */
 316             Y                = vftab[vfitab+4];
 317             F                = vftab[vfitab+5];
 318             Geps             = vfeps*vftab[vfitab+6];
 319             Heps2            = vfeps*vfeps*vftab[vfitab+7];
 320             Fp               = F+Geps+Heps2;
 321             VV               = Y+vfeps*Fp;
 322             vvdw12           = c12_00*VV;
 323             FF               = Fp+Geps+2.0*Heps2;
 324             fvdw12           = c12_00*FF;
 325             vvdw             = vvdw12+vvdw6;
 326             fvdw             = -(fvdw6+fvdw12)*vftabscale*rinv00;
 327
 328             /* Update potential sums from outer loop */
 329             vvdwsum         += vvdw;
 330
 331             fscal            = fvdw;
 332
 333             /* Calculate temporary vectorial force */
 334             tx               = fscal*dx00;
 335             ty               = fscal*dy00;
 336             tz               = fscal*dz00;
 337
 338             /* Update vectorial force */
 339             fix0            += tx;
 340             fiy0            += ty;
 341             fiz0            += tz;
 342             f[j_coord_offset+DIM*0+XX] -= tx;
 343             f[j_coord_offset+DIM*0+YY] -= ty;
 344             f[j_coord_offset+DIM*0+ZZ] -= tz;
 345
 346             /**************************
 347              * CALCULATE INTERACTIONS *
 348              **************************/
 349
 350             /* REACTION-FIELD ELECTROSTATICS */
 351             velec            = qq11*(rinv11+krf*rsq11-crf);
 352             felec            = qq11*(rinv11*rinvsq11-krf2);
 353
 354             /* Update potential sums from outer loop */
 355             velecsum        += velec;
 356
 357             fscal            = felec;
 358
 359             /* Calculate temporary vectorial force */
 360             tx               = fscal*dx11;
 361             ty               = fscal*dy11;
 362             tz               = fscal*dz11;
 363
 364             /* Update vectorial force */
 365             fix1            += tx;
 366             fiy1            += ty;
 367             fiz1            += tz;
 368             f[j_coord_offset+DIM*1+XX] -= tx;
 369             f[j_coord_offset+DIM*1+YY] -= ty;
 370             f[j_coord_offset+DIM*1+ZZ] -= tz;
 371
 372             /**************************
 373              * CALCULATE INTERACTIONS *
 374              **************************/
 375
 376             /* REACTION-FIELD ELECTROSTATICS */
 377             velec            = qq12*(rinv12+krf*rsq12-crf);
 378             felec            = qq12*(rinv12*rinvsq12-krf2);
 379
 380             /* Update potential sums from outer loop */
 381             velecsum        += velec;
 382
 383             fscal            = felec;
 384
 385             /* Calculate temporary vectorial force */
 386             tx               = fscal*dx12;
 387             ty               = fscal*dy12;
 388             tz               = fscal*dz12;
 389
 390             /* Update vectorial force */
 391             fix1            += tx;
 392             fiy1            += ty;
 393             fiz1            += tz;
 394             f[j_coord_offset+DIM*2+XX] -= tx;
 395             f[j_coord_offset+DIM*2+YY] -= ty;
 396             f[j_coord_offset+DIM*2+ZZ] -= tz;
 397
 398             /**************************
 399              * CALCULATE INTERACTIONS *
 400              **************************/
 401
 402             /* REACTION-FIELD ELECTROSTATICS */
 403             velec            = qq13*(rinv13+krf*rsq13-crf);
 404             felec            = qq13*(rinv13*rinvsq13-krf2);
 405
 406             /* Update potential sums from outer loop */
 407             velecsum        += velec;
 408
 409             fscal            = felec;
 410
 411             /* Calculate temporary vectorial force */
 412             tx               = fscal*dx13;
 413             ty               = fscal*dy13;
 414             tz               = fscal*dz13;
 415
 416             /* Update vectorial force */
 417             fix1            += tx;
 418             fiy1            += ty;
 419             fiz1            += tz;
 420             f[j_coord_offset+DIM*3+XX] -= tx;
 421             f[j_coord_offset+DIM*3+YY] -= ty;
 422             f[j_coord_offset+DIM*3+ZZ] -= tz;
 423
 424             /**************************
 425              * CALCULATE INTERACTIONS *
 426              **************************/
 427
 428             /* REACTION-FIELD ELECTROSTATICS */
 429             velec            = qq21*(rinv21+krf*rsq21-crf);
 430             felec            = qq21*(rinv21*rinvsq21-krf2);
 431
 432             /* Update potential sums from outer loop */
 433             velecsum        += velec;
 434
 435             fscal            = felec;
 436
 437             /* Calculate temporary vectorial force */
 438             tx               = fscal*dx21;
 439             ty               = fscal*dy21;
 440             tz               = fscal*dz21;
 441
 442             /* Update vectorial force */
 443             fix2            += tx;
 444             fiy2            += ty;
 445             fiz2            += tz;
 446             f[j_coord_offset+DIM*1+XX] -= tx;
 447             f[j_coord_offset+DIM*1+YY] -= ty;
 448             f[j_coord_offset+DIM*1+ZZ] -= tz;
 449
 450             /**************************
 451              * CALCULATE INTERACTIONS *
 452              **************************/
 453
 454             /* REACTION-FIELD ELECTROSTATICS */
 455             velec            = qq22*(rinv22+krf*rsq22-crf);
 456             felec            = qq22*(rinv22*rinvsq22-krf2);
 457
 458             /* Update potential sums from outer loop */
 459             velecsum        += velec;
 460
 461             fscal            = felec;
 462
 463             /* Calculate temporary vectorial force */
 464             tx               = fscal*dx22;
 465             ty               = fscal*dy22;
 466             tz               = fscal*dz22;
 467
 468             /* Update vectorial force */
 469             fix2            += tx;
 470             fiy2            += ty;
 471             fiz2            += tz;
 472             f[j_coord_offset+DIM*2+XX] -= tx;
 473             f[j_coord_offset+DIM*2+YY] -= ty;
 474             f[j_coord_offset+DIM*2+ZZ] -= tz;
 475
 476             /**************************
 477              * CALCULATE INTERACTIONS *
 478              **************************/
 479
 480             /* REACTION-FIELD ELECTROSTATICS */
 481             velec            = qq23*(rinv23+krf*rsq23-crf);
 482             felec            = qq23*(rinv23*rinvsq23-krf2);
 483
 484             /* Update potential sums from outer loop */
 485             velecsum        += velec;
 486
 487             fscal            = felec;
 488
 489             /* Calculate temporary vectorial force */
 490             tx               = fscal*dx23;
 491             ty               = fscal*dy23;
 492             tz               = fscal*dz23;
 493
 494             /* Update vectorial force */
 495             fix2            += tx;
 496             fiy2            += ty;
 497             fiz2            += tz;
 498             f[j_coord_offset+DIM*3+XX] -= tx;
 499             f[j_coord_offset+DIM*3+YY] -= ty;
 500             f[j_coord_offset+DIM*3+ZZ] -= tz;
 501
 502             /**************************
 503              * CALCULATE INTERACTIONS *
 504              **************************/
 505
 506             /* REACTION-FIELD ELECTROSTATICS */
 507             velec            = qq31*(rinv31+krf*rsq31-crf);
 508             felec            = qq31*(rinv31*rinvsq31-krf2);
 509
 510             /* Update potential sums from outer loop */
 511             velecsum        += velec;
 512
 513             fscal            = felec;
 514
 515             /* Calculate temporary vectorial force */
 516             tx               = fscal*dx31;
 517             ty               = fscal*dy31;
 518             tz               = fscal*dz31;
 519
 520             /* Update vectorial force */
 521             fix3            += tx;
 522             fiy3            += ty;
 523             fiz3            += tz;
 524             f[j_coord_offset+DIM*1+XX] -= tx;
 525             f[j_coord_offset+DIM*1+YY] -= ty;
 526             f[j_coord_offset+DIM*1+ZZ] -= tz;
 527
 528             /**************************
 529              * CALCULATE INTERACTIONS *
 530              **************************/
 531
 532             /* REACTION-FIELD ELECTROSTATICS */
 533             velec            = qq32*(rinv32+krf*rsq32-crf);
 534             felec            = qq32*(rinv32*rinvsq32-krf2);
 535
 536             /* Update potential sums from outer loop */
 537             velecsum        += velec;
 538
 539             fscal            = felec;
 540
 541             /* Calculate temporary vectorial force */
 542             tx               = fscal*dx32;
 543             ty               = fscal*dy32;
 544             tz               = fscal*dz32;
 545
 546             /* Update vectorial force */
 547             fix3            += tx;
 548             fiy3            += ty;
 549             fiz3            += tz;
 550             f[j_coord_offset+DIM*2+XX] -= tx;
 551             f[j_coord_offset+DIM*2+YY] -= ty;
 552             f[j_coord_offset+DIM*2+ZZ] -= tz;
 553
 554             /**************************
 555              * CALCULATE INTERACTIONS *
 556              **************************/
 557
 558             /* REACTION-FIELD ELECTROSTATICS */
 559             velec            = qq33*(rinv33+krf*rsq33-crf);
 560             felec            = qq33*(rinv33*rinvsq33-krf2);
 561
 562             /* Update potential sums from outer loop */
 563             velecsum        += velec;
 564
 565             fscal            = felec;
 566
 567             /* Calculate temporary vectorial force */
 568             tx               = fscal*dx33;
 569             ty               = fscal*dy33;
 570             tz               = fscal*dz33;
 571
 572             /* Update vectorial force */
 573             fix3            += tx;
 574             fiy3            += ty;
 575             fiz3            += tz;
 576             f[j_coord_offset+DIM*3+XX] -= tx;
 577             f[j_coord_offset+DIM*3+YY] -= ty;
 578             f[j_coord_offset+DIM*3+ZZ] -= tz;
 579
 580             /* Inner loop uses 334 flops */
 581         }
 582         /* End of innermost loop */
 583
 584         tx = ty = tz = 0;
 585         f[i_coord_offset+DIM*0+XX] += fix0;
 586         f[i_coord_offset+DIM*0+YY] += fiy0;
 587         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 588         tx                         += fix0;
 589         ty                         += fiy0;
 590         tz                         += fiz0;
 591         f[i_coord_offset+DIM*1+XX] += fix1;
 592         f[i_coord_offset+DIM*1+YY] += fiy1;
 593         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 594         tx                         += fix1;
 595         ty                         += fiy1;
 596         tz                         += fiz1;
 597         f[i_coord_offset+DIM*2+XX] += fix2;
 598         f[i_coord_offset+DIM*2+YY] += fiy2;
 599         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 600         tx                         += fix2;
 601         ty                         += fiy2;
 602         tz                         += fiz2;
 603         f[i_coord_offset+DIM*3+XX] += fix3;
 604         f[i_coord_offset+DIM*3+YY] += fiy3;
 605         f[i_coord_offset+DIM*3+ZZ] += fiz3;
 606         tx                         += fix3;
 607         ty                         += fiy3;
 608         tz                         += fiz3;
 609         fshift[i_shift_offset+XX]  += tx;
 610         fshift[i_shift_offset+YY]  += ty;
 611         fshift[i_shift_offset+ZZ]  += tz;
 612
 613         ggid                        = gid[iidx];
 614         /* Update potential energies */
 615         kernel_data->energygrp_elec[ggid] += velecsum;
 616         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 617
 618         /* Increment number of inner iterations */
 619         inneriter                  += j_index_end - j_index_start;
 620
 621         /* Outer loop uses 41 flops */
 622     }
 623
 624     /* Increment number of outer iterations */
 625     outeriter        += nri;
 626
 627     /* Update outer/inner flops */
 628
 629     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*41 + inneriter*334);
 630 }
 631 /*
 632  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwCSTab_GeomW4W4_F_c
 633  * Electrostatics interaction: ReactionField
 634  * VdW interaction:            CubicSplineTable
 635  * Geometry:                   Water4-Water4
 636  * Calculate force/pot:        Force
 637  */
 638 void
 639 nb_kernel_ElecRF_VdwCSTab_GeomW4W4_F_c
 640                     (t_nblist                    * gmx_restrict       nlist,
 641                      rvec                        * gmx_restrict          xx,
 642                      rvec                        * gmx_restrict          ff,
 643                      t_forcerec                  * gmx_restrict          fr,
 644                      t_mdatoms                   * gmx_restrict     mdatoms,
 645                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 646                      t_nrnb                      * gmx_restrict        nrnb)
 647 {
 648     int              i_shift_offset,i_coord_offset,j_coord_offset;
 649     int              j_index_start,j_index_end;
 650     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 651     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 652     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 653     real             *shiftvec,*fshift,*x,*f;
 654     int              vdwioffset0;
 655     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 656     int              vdwioffset1;
 657     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 658     int              vdwioffset2;
 659     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 660     int              vdwioffset3;
 661     real             ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 662     int              vdwjidx0;
 663     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 664     int              vdwjidx1;
 665     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
 666     int              vdwjidx2;
 667     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
 668     int              vdwjidx3;
 669     real             jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
 670     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 671     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
 672     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
 673     real             dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13,cexp1_13,cexp2_13;
 674     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
 675     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
 676     real             dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23,cexp1_23,cexp2_23;
 677     real             dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31,cexp1_31,cexp2_31;
 678     real             dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32,cexp1_32,cexp2_32;
 679     real             dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33,cexp1_33,cexp2_33;
 680     real             velec,felec,velecsum,facel,crf,krf,krf2;
 681     real             *charge;
 682     int              nvdwtype;
 683     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 684     int              *vdwtype;
 685     real             *vdwparam;
 686     int              vfitab;
 687     real             rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF;
 688     real             *vftab;
 689
 690     x                = xx[0];
 691     f                = ff[0];
 692
 693     nri              = nlist->nri;
 694     iinr             = nlist->iinr;
 695     jindex           = nlist->jindex;
 696     jjnr             = nlist->jjnr;
 697     shiftidx         = nlist->shift;
 698     gid              = nlist->gid;
 699     shiftvec         = fr->shift_vec[0];
 700     fshift           = fr->fshift[0];
 701     facel            = fr->epsfac;
 702     charge           = mdatoms->chargeA;
 703     krf              = fr->ic->k_rf;
 704     krf2             = krf*2.0;
 705     crf              = fr->ic->c_rf;
 706     nvdwtype         = fr->ntype;
 707     vdwparam         = fr->nbfp;
 708     vdwtype          = mdatoms->typeA;
 709
 710     vftab            = kernel_data->table_vdw->data;
 711     vftabscale       = kernel_data->table_vdw->scale;
 712
 713     /* Setup water-specific parameters */
 714     inr              = nlist->iinr[0];
 715     iq1              = facel*charge[inr+1];
 716     iq2              = facel*charge[inr+2];
 717     iq3              = facel*charge[inr+3];
 718     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 719
 720     jq1              = charge[inr+1];
 721     jq2              = charge[inr+2];
 722     jq3              = charge[inr+3];
 723     vdwjidx0         = 2*vdwtype[inr+0];
 724     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 725     c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 726     qq11             = iq1*jq1;
 727     qq12             = iq1*jq2;
 728     qq13             = iq1*jq3;
 729     qq21             = iq2*jq1;
 730     qq22             = iq2*jq2;
 731     qq23             = iq2*jq3;
 732     qq31             = iq3*jq1;
 733     qq32             = iq3*jq2;
 734     qq33             = iq3*jq3;
 735
 736     outeriter        = 0;
 737     inneriter        = 0;
 738
 739     /* Start outer loop over neighborlists */
 740     for(iidx=0; iidx<nri; iidx++)
 741     {
 742         /* Load shift vector for this list */
 743         i_shift_offset   = DIM*shiftidx[iidx];
 744         shX              = shiftvec[i_shift_offset+XX];
 745         shY              = shiftvec[i_shift_offset+YY];
 746         shZ              = shiftvec[i_shift_offset+ZZ];
 747
 748         /* Load limits for loop over neighbors */
 749         j_index_start    = jindex[iidx];
 750         j_index_end      = jindex[iidx+1];
 751
 752         /* Get outer coordinate index */
 753         inr              = iinr[iidx];
 754         i_coord_offset   = DIM*inr;
 755
 756         /* Load i particle coords and add shift vector */
 757         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 758         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 759         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 760         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 761         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 762         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 763         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 764         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 765         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 766         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 767         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 768         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 769
 770         fix0             = 0.0;
 771         fiy0             = 0.0;
 772         fiz0             = 0.0;
 773         fix1             = 0.0;
 774         fiy1             = 0.0;
 775         fiz1             = 0.0;
 776         fix2             = 0.0;
 777         fiy2             = 0.0;
 778         fiz2             = 0.0;
 779         fix3             = 0.0;
 780         fiy3             = 0.0;
 781         fiz3             = 0.0;
 782
 783         /* Start inner kernel loop */
 784         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 785         {
 786             /* Get j neighbor index, and coordinate index */
 787             jnr              = jjnr[jidx];
 788             j_coord_offset   = DIM*jnr;
 789
 790             /* load j atom coordinates */
 791             jx0              = x[j_coord_offset+DIM*0+XX];
 792             jy0              = x[j_coord_offset+DIM*0+YY];
 793             jz0              = x[j_coord_offset+DIM*0+ZZ];
 794             jx1              = x[j_coord_offset+DIM*1+XX];
 795             jy1              = x[j_coord_offset+DIM*1+YY];
 796             jz1              = x[j_coord_offset+DIM*1+ZZ];
 797             jx2              = x[j_coord_offset+DIM*2+XX];
 798             jy2              = x[j_coord_offset+DIM*2+YY];
 799             jz2              = x[j_coord_offset+DIM*2+ZZ];
 800             jx3              = x[j_coord_offset+DIM*3+XX];
 801             jy3              = x[j_coord_offset+DIM*3+YY];
 802             jz3              = x[j_coord_offset+DIM*3+ZZ];
 803
 804             /* Calculate displacement vector */
 805             dx00             = ix0 - jx0;
 806             dy00             = iy0 - jy0;
 807             dz00             = iz0 - jz0;
 808             dx11             = ix1 - jx1;
 809             dy11             = iy1 - jy1;
 810             dz11             = iz1 - jz1;
 811             dx12             = ix1 - jx2;
 812             dy12             = iy1 - jy2;
 813             dz12             = iz1 - jz2;
 814             dx13             = ix1 - jx3;
 815             dy13             = iy1 - jy3;
 816             dz13             = iz1 - jz3;
 817             dx21             = ix2 - jx1;
 818             dy21             = iy2 - jy1;
 819             dz21             = iz2 - jz1;
 820             dx22             = ix2 - jx2;
 821             dy22             = iy2 - jy2;
 822             dz22             = iz2 - jz2;
 823             dx23             = ix2 - jx3;
 824             dy23             = iy2 - jy3;
 825             dz23             = iz2 - jz3;
 826             dx31             = ix3 - jx1;
 827             dy31             = iy3 - jy1;
 828             dz31             = iz3 - jz1;
 829             dx32             = ix3 - jx2;
 830             dy32             = iy3 - jy2;
 831             dz32             = iz3 - jz2;
 832             dx33             = ix3 - jx3;
 833             dy33             = iy3 - jy3;
 834             dz33             = iz3 - jz3;
 835
 836             /* Calculate squared distance and things based on it */
 837             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 838             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 839             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 840             rsq13            = dx13*dx13+dy13*dy13+dz13*dz13;
 841             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 842             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 843             rsq23            = dx23*dx23+dy23*dy23+dz23*dz23;
 844             rsq31            = dx31*dx31+dy31*dy31+dz31*dz31;
 845             rsq32            = dx32*dx32+dy32*dy32+dz32*dz32;
 846             rsq33            = dx33*dx33+dy33*dy33+dz33*dz33;
 847
 848             rinv00           = gmx_invsqrt(rsq00);
 849             rinv11           = gmx_invsqrt(rsq11);
 850             rinv12           = gmx_invsqrt(rsq12);
 851             rinv13           = gmx_invsqrt(rsq13);
 852             rinv21           = gmx_invsqrt(rsq21);
 853             rinv22           = gmx_invsqrt(rsq22);
 854             rinv23           = gmx_invsqrt(rsq23);
 855             rinv31           = gmx_invsqrt(rsq31);
 856             rinv32           = gmx_invsqrt(rsq32);
 857             rinv33           = gmx_invsqrt(rsq33);
 858
 859             rinvsq11         = rinv11*rinv11;
 860             rinvsq12         = rinv12*rinv12;
 861             rinvsq13         = rinv13*rinv13;
 862             rinvsq21         = rinv21*rinv21;
 863             rinvsq22         = rinv22*rinv22;
 864             rinvsq23         = rinv23*rinv23;
 865             rinvsq31         = rinv31*rinv31;
 866             rinvsq32         = rinv32*rinv32;
 867             rinvsq33         = rinv33*rinv33;
 868
 869             /**************************
 870              * CALCULATE INTERACTIONS *
 871              **************************/
 872
 873             r00              = rsq00*rinv00;
 874
 875             /* Calculate table index by multiplying r with table scale and truncate to integer */
 876             rt               = r00*vftabscale;
 877             vfitab           = rt;
 878             vfeps            = rt-vfitab;
 879             vfitab           = 2*4*vfitab;
 880
 881             /* CUBIC SPLINE TABLE DISPERSION */
 882             vfitab          += 0;
 883             F                = vftab[vfitab+1];
 884             Geps             = vfeps*vftab[vfitab+2];
 885             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 886             Fp               = F+Geps+Heps2;
 887             FF               = Fp+Geps+2.0*Heps2;
 888             fvdw6            = c6_00*FF;
 889
 890             /* CUBIC SPLINE TABLE REPULSION */
 891             F                = vftab[vfitab+5];
 892             Geps             = vfeps*vftab[vfitab+6];
 893             Heps2            = vfeps*vfeps*vftab[vfitab+7];
 894             Fp               = F+Geps+Heps2;
 895             FF               = Fp+Geps+2.0*Heps2;
 896             fvdw12           = c12_00*FF;
 897             fvdw             = -(fvdw6+fvdw12)*vftabscale*rinv00;
 898
 899             fscal            = fvdw;
 900
 901             /* Calculate temporary vectorial force */
 902             tx               = fscal*dx00;
 903             ty               = fscal*dy00;
 904             tz               = fscal*dz00;
 905
 906             /* Update vectorial force */
 907             fix0            += tx;
 908             fiy0            += ty;
 909             fiz0            += tz;
 910             f[j_coord_offset+DIM*0+XX] -= tx;
 911             f[j_coord_offset+DIM*0+YY] -= ty;
 912             f[j_coord_offset+DIM*0+ZZ] -= tz;
 913
 914             /**************************
 915              * CALCULATE INTERACTIONS *
 916              **************************/
 917
 918             /* REACTION-FIELD ELECTROSTATICS */
 919             felec            = qq11*(rinv11*rinvsq11-krf2);
 920
 921             fscal            = felec;
 922
 923             /* Calculate temporary vectorial force */
 924             tx               = fscal*dx11;
 925             ty               = fscal*dy11;
 926             tz               = fscal*dz11;
 927
 928             /* Update vectorial force */
 929             fix1            += tx;
 930             fiy1            += ty;
 931             fiz1            += tz;
 932             f[j_coord_offset+DIM*1+XX] -= tx;
 933             f[j_coord_offset+DIM*1+YY] -= ty;
 934             f[j_coord_offset+DIM*1+ZZ] -= tz;
 935
 936             /**************************
 937              * CALCULATE INTERACTIONS *
 938              **************************/
 939
 940             /* REACTION-FIELD ELECTROSTATICS */
 941             felec            = qq12*(rinv12*rinvsq12-krf2);
 942
 943             fscal            = felec;
 944
 945             /* Calculate temporary vectorial force */
 946             tx               = fscal*dx12;
 947             ty               = fscal*dy12;
 948             tz               = fscal*dz12;
 949
 950             /* Update vectorial force */
 951             fix1            += tx;
 952             fiy1            += ty;
 953             fiz1            += tz;
 954             f[j_coord_offset+DIM*2+XX] -= tx;
 955             f[j_coord_offset+DIM*2+YY] -= ty;
 956             f[j_coord_offset+DIM*2+ZZ] -= tz;
 957
 958             /**************************
 959              * CALCULATE INTERACTIONS *
 960              **************************/
 961
 962             /* REACTION-FIELD ELECTROSTATICS */
 963             felec            = qq13*(rinv13*rinvsq13-krf2);
 964
 965             fscal            = felec;
 966
 967             /* Calculate temporary vectorial force */
 968             tx               = fscal*dx13;
 969             ty               = fscal*dy13;
 970             tz               = fscal*dz13;
 971
 972             /* Update vectorial force */
 973             fix1            += tx;
 974             fiy1            += ty;
 975             fiz1            += tz;
 976             f[j_coord_offset+DIM*3+XX] -= tx;
 977             f[j_coord_offset+DIM*3+YY] -= ty;
 978             f[j_coord_offset+DIM*3+ZZ] -= tz;
 979
 980             /**************************
 981              * CALCULATE INTERACTIONS *
 982              **************************/
 983
 984             /* REACTION-FIELD ELECTROSTATICS */
 985             felec            = qq21*(rinv21*rinvsq21-krf2);
 986
 987             fscal            = felec;
 988
 989             /* Calculate temporary vectorial force */
 990             tx               = fscal*dx21;
 991             ty               = fscal*dy21;
 992             tz               = fscal*dz21;
 993
 994             /* Update vectorial force */
 995             fix2            += tx;
 996             fiy2            += ty;
 997             fiz2            += tz;
 998             f[j_coord_offset+DIM*1+XX] -= tx;
 999             f[j_coord_offset+DIM*1+YY] -= ty;
1000             f[j_coord_offset+DIM*1+ZZ] -= tz;
1001
1002             /**************************
1003              * CALCULATE INTERACTIONS *
1004              **************************/
1005
1006             /* REACTION-FIELD ELECTROSTATICS */
1007             felec            = qq22*(rinv22*rinvsq22-krf2);
1008
1009             fscal            = felec;
1010
1011             /* Calculate temporary vectorial force */
1012             tx               = fscal*dx22;
1013             ty               = fscal*dy22;
1014             tz               = fscal*dz22;
1015
1016             /* Update vectorial force */
1017             fix2            += tx;
1018             fiy2            += ty;
1019             fiz2            += tz;
1020             f[j_coord_offset+DIM*2+XX] -= tx;
1021             f[j_coord_offset+DIM*2+YY] -= ty;
1022             f[j_coord_offset+DIM*2+ZZ] -= tz;
1023
1024             /**************************
1025              * CALCULATE INTERACTIONS *
1026              **************************/
1027
1028             /* REACTION-FIELD ELECTROSTATICS */
1029             felec            = qq23*(rinv23*rinvsq23-krf2);
1030
1031             fscal            = felec;
1032
1033             /* Calculate temporary vectorial force */
1034             tx               = fscal*dx23;
1035             ty               = fscal*dy23;
1036             tz               = fscal*dz23;
1037
1038             /* Update vectorial force */
1039             fix2            += tx;
1040             fiy2            += ty;
1041             fiz2            += tz;
1042             f[j_coord_offset+DIM*3+XX] -= tx;
1043             f[j_coord_offset+DIM*3+YY] -= ty;
1044             f[j_coord_offset+DIM*3+ZZ] -= tz;
1045
1046             /**************************
1047              * CALCULATE INTERACTIONS *
1048              **************************/
1049
1050             /* REACTION-FIELD ELECTROSTATICS */
1051             felec            = qq31*(rinv31*rinvsq31-krf2);
1052
1053             fscal            = felec;
1054
1055             /* Calculate temporary vectorial force */
1056             tx               = fscal*dx31;
1057             ty               = fscal*dy31;
1058             tz               = fscal*dz31;
1059
1060             /* Update vectorial force */
1061             fix3            += tx;
1062             fiy3            += ty;
1063             fiz3            += tz;
1064             f[j_coord_offset+DIM*1+XX] -= tx;
1065             f[j_coord_offset+DIM*1+YY] -= ty;
1066             f[j_coord_offset+DIM*1+ZZ] -= tz;
1067
1068             /**************************
1069              * CALCULATE INTERACTIONS *
1070              **************************/
1071
1072             /* REACTION-FIELD ELECTROSTATICS */
1073             felec            = qq32*(rinv32*rinvsq32-krf2);
1074
1075             fscal            = felec;
1076
1077             /* Calculate temporary vectorial force */
1078             tx               = fscal*dx32;
1079             ty               = fscal*dy32;
1080             tz               = fscal*dz32;
1081
1082             /* Update vectorial force */
1083             fix3            += tx;
1084             fiy3            += ty;
1085             fiz3            += tz;
1086             f[j_coord_offset+DIM*2+XX] -= tx;
1087             f[j_coord_offset+DIM*2+YY] -= ty;
1088             f[j_coord_offset+DIM*2+ZZ] -= tz;
1089
1090             /**************************
1091              * CALCULATE INTERACTIONS *
1092              **************************/
1093
1094             /* REACTION-FIELD ELECTROSTATICS */
1095             felec            = qq33*(rinv33*rinvsq33-krf2);
1096
1097             fscal            = felec;
1098
1099             /* Calculate temporary vectorial force */
1100             tx               = fscal*dx33;
1101             ty               = fscal*dy33;
1102             tz               = fscal*dz33;
1103
1104             /* Update vectorial force */
1105             fix3            += tx;
1106             fiy3            += ty;
1107             fiz3            += tz;
1108             f[j_coord_offset+DIM*3+XX] -= tx;
1109             f[j_coord_offset+DIM*3+YY] -= ty;
1110             f[j_coord_offset+DIM*3+ZZ] -= tz;
1111
1112             /* Inner loop uses 281 flops */
1113         }
1114         /* End of innermost loop */
1115
1116         tx = ty = tz = 0;
1117         f[i_coord_offset+DIM*0+XX] += fix0;
1118         f[i_coord_offset+DIM*0+YY] += fiy0;
1119         f[i_coord_offset+DIM*0+ZZ] += fiz0;
1120         tx                         += fix0;
1121         ty                         += fiy0;
1122         tz                         += fiz0;
1123         f[i_coord_offset+DIM*1+XX] += fix1;
1124         f[i_coord_offset+DIM*1+YY] += fiy1;
1125         f[i_coord_offset+DIM*1+ZZ] += fiz1;
1126         tx                         += fix1;
1127         ty                         += fiy1;
1128         tz                         += fiz1;
1129         f[i_coord_offset+DIM*2+XX] += fix2;
1130         f[i_coord_offset+DIM*2+YY] += fiy2;
1131         f[i_coord_offset+DIM*2+ZZ] += fiz2;
1132         tx                         += fix2;
1133         ty                         += fiy2;
1134         tz                         += fiz2;
1135         f[i_coord_offset+DIM*3+XX] += fix3;
1136         f[i_coord_offset+DIM*3+YY] += fiy3;
1137         f[i_coord_offset+DIM*3+ZZ] += fiz3;
1138         tx                         += fix3;
1139         ty                         += fiy3;
1140         tz                         += fiz3;
1141         fshift[i_shift_offset+XX]  += tx;
1142         fshift[i_shift_offset+YY]  += ty;
1143         fshift[i_shift_offset+ZZ]  += tz;
1144
1145         /* Increment number of inner iterations */
1146         inneriter                  += j_index_end - j_index_start;
1147
1148         /* Outer loop uses 39 flops */
1149     }
1150
1151     /* Increment number of outer iterations */
1152     outeriter        += nri;
1153
1154     /* Update outer/inner flops */
1155
1156     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*39 + inneriter*281);
1157 }