src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecCoul_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.
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  35 /*
  36  * Note: this file was generated by the GROMACS c kernel generator.
  37  */
  38 #include "gmxpre.h"
  39
  40 #include "config.h"
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "gromacs/legacyheaders/types/simple.h"
  46 #include "gromacs/math/vec.h"
  47 #include "gromacs/legacyheaders/nrnb.h"
  48
  49 /*
  50  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwCSTab_GeomW4W4_VF_c
  51  * Electrostatics interaction: Coulomb
  52  * VdW interaction:            CubicSplineTable
  53  * Geometry:                   Water4-Water4
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecCoul_VdwCSTab_GeomW4W4_VF_c
  58                     (t_nblist                    * gmx_restrict       nlist,
  59                      rvec                        * gmx_restrict          xx,
  60                      rvec                        * gmx_restrict          ff,
  61                      t_forcerec                  * gmx_restrict          fr,
  62                      t_mdatoms                   * gmx_restrict     mdatoms,
  63                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  64                      t_nrnb                      * gmx_restrict        nrnb)
  65 {
  66     int              i_shift_offset,i_coord_offset,j_coord_offset;
  67     int              j_index_start,j_index_end;
  68     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
  69     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
  70     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  71     real             *shiftvec,*fshift,*x,*f;
  72     int              vdwioffset0;
  73     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  74     int              vdwioffset1;
  75     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  76     int              vdwioffset2;
  77     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  78     int              vdwioffset3;
  79     real             ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  80     int              vdwjidx0;
  81     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  82     int              vdwjidx1;
  83     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  84     int              vdwjidx2;
  85     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  86     int              vdwjidx3;
  87     real             jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
  88     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
  89     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
  90     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
  91     real             dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13,cexp1_13,cexp2_13;
  92     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
  93     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
  94     real             dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23,cexp1_23,cexp2_23;
  95     real             dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31,cexp1_31,cexp2_31;
  96     real             dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32,cexp1_32,cexp2_32;
  97     real             dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33,cexp1_33,cexp2_33;
  98     real             velec,felec,velecsum,facel,crf,krf,krf2;
  99     real             *charge;
 100     int              nvdwtype;
 101     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 102     int              *vdwtype;
 103     real             *vdwparam;
 104     int              vfitab;
 105     real             rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF;
 106     real             *vftab;
 107
 108     x                = xx[0];
 109     f                = ff[0];
 110
 111     nri              = nlist->nri;
 112     iinr             = nlist->iinr;
 113     jindex           = nlist->jindex;
 114     jjnr             = nlist->jjnr;
 115     shiftidx         = nlist->shift;
 116     gid              = nlist->gid;
 117     shiftvec         = fr->shift_vec[0];
 118     fshift           = fr->fshift[0];
 119     facel            = fr->epsfac;
 120     charge           = mdatoms->chargeA;
 121     nvdwtype         = fr->ntype;
 122     vdwparam         = fr->nbfp;
 123     vdwtype          = mdatoms->typeA;
 124
 125     vftab            = kernel_data->table_vdw->data;
 126     vftabscale       = kernel_data->table_vdw->scale;
 127
 128     /* Setup water-specific parameters */
 129     inr              = nlist->iinr[0];
 130     iq1              = facel*charge[inr+1];
 131     iq2              = facel*charge[inr+2];
 132     iq3              = facel*charge[inr+3];
 133     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 134
 135     jq1              = charge[inr+1];
 136     jq2              = charge[inr+2];
 137     jq3              = charge[inr+3];
 138     vdwjidx0         = 2*vdwtype[inr+0];
 139     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 140     c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 141     qq11             = iq1*jq1;
 142     qq12             = iq1*jq2;
 143     qq13             = iq1*jq3;
 144     qq21             = iq2*jq1;
 145     qq22             = iq2*jq2;
 146     qq23             = iq2*jq3;
 147     qq31             = iq3*jq1;
 148     qq32             = iq3*jq2;
 149     qq33             = iq3*jq3;
 150
 151     outeriter        = 0;
 152     inneriter        = 0;
 153
 154     /* Start outer loop over neighborlists */
 155     for(iidx=0; iidx<nri; iidx++)
 156     {
 157         /* Load shift vector for this list */
 158         i_shift_offset   = DIM*shiftidx[iidx];
 159         shX              = shiftvec[i_shift_offset+XX];
 160         shY              = shiftvec[i_shift_offset+YY];
 161         shZ              = shiftvec[i_shift_offset+ZZ];
 162
 163         /* Load limits for loop over neighbors */
 164         j_index_start    = jindex[iidx];
 165         j_index_end      = jindex[iidx+1];
 166
 167         /* Get outer coordinate index */
 168         inr              = iinr[iidx];
 169         i_coord_offset   = DIM*inr;
 170
 171         /* Load i particle coords and add shift vector */
 172         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 173         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 174         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 175         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 176         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 177         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 178         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 179         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 180         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 181         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 182         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 183         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 184
 185         fix0             = 0.0;
 186         fiy0             = 0.0;
 187         fiz0             = 0.0;
 188         fix1             = 0.0;
 189         fiy1             = 0.0;
 190         fiz1             = 0.0;
 191         fix2             = 0.0;
 192         fiy2             = 0.0;
 193         fiz2             = 0.0;
 194         fix3             = 0.0;
 195         fiy3             = 0.0;
 196         fiz3             = 0.0;
 197
 198         /* Reset potential sums */
 199         velecsum         = 0.0;
 200         vvdwsum          = 0.0;
 201
 202         /* Start inner kernel loop */
 203         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 204         {
 205             /* Get j neighbor index, and coordinate index */
 206             jnr              = jjnr[jidx];
 207             j_coord_offset   = DIM*jnr;
 208
 209             /* load j atom coordinates */
 210             jx0              = x[j_coord_offset+DIM*0+XX];
 211             jy0              = x[j_coord_offset+DIM*0+YY];
 212             jz0              = x[j_coord_offset+DIM*0+ZZ];
 213             jx1              = x[j_coord_offset+DIM*1+XX];
 214             jy1              = x[j_coord_offset+DIM*1+YY];
 215             jz1              = x[j_coord_offset+DIM*1+ZZ];
 216             jx2              = x[j_coord_offset+DIM*2+XX];
 217             jy2              = x[j_coord_offset+DIM*2+YY];
 218             jz2              = x[j_coord_offset+DIM*2+ZZ];
 219             jx3              = x[j_coord_offset+DIM*3+XX];
 220             jy3              = x[j_coord_offset+DIM*3+YY];
 221             jz3              = x[j_coord_offset+DIM*3+ZZ];
 222
 223             /* Calculate displacement vector */
 224             dx00             = ix0 - jx0;
 225             dy00             = iy0 - jy0;
 226             dz00             = iz0 - jz0;
 227             dx11             = ix1 - jx1;
 228             dy11             = iy1 - jy1;
 229             dz11             = iz1 - jz1;
 230             dx12             = ix1 - jx2;
 231             dy12             = iy1 - jy2;
 232             dz12             = iz1 - jz2;
 233             dx13             = ix1 - jx3;
 234             dy13             = iy1 - jy3;
 235             dz13             = iz1 - jz3;
 236             dx21             = ix2 - jx1;
 237             dy21             = iy2 - jy1;
 238             dz21             = iz2 - jz1;
 239             dx22             = ix2 - jx2;
 240             dy22             = iy2 - jy2;
 241             dz22             = iz2 - jz2;
 242             dx23             = ix2 - jx3;
 243             dy23             = iy2 - jy3;
 244             dz23             = iz2 - jz3;
 245             dx31             = ix3 - jx1;
 246             dy31             = iy3 - jy1;
 247             dz31             = iz3 - jz1;
 248             dx32             = ix3 - jx2;
 249             dy32             = iy3 - jy2;
 250             dz32             = iz3 - jz2;
 251             dx33             = ix3 - jx3;
 252             dy33             = iy3 - jy3;
 253             dz33             = iz3 - jz3;
 254
 255             /* Calculate squared distance and things based on it */
 256             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 257             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 258             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 259             rsq13            = dx13*dx13+dy13*dy13+dz13*dz13;
 260             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 261             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 262             rsq23            = dx23*dx23+dy23*dy23+dz23*dz23;
 263             rsq31            = dx31*dx31+dy31*dy31+dz31*dz31;
 264             rsq32            = dx32*dx32+dy32*dy32+dz32*dz32;
 265             rsq33            = dx33*dx33+dy33*dy33+dz33*dz33;
 266
 267             rinv00           = gmx_invsqrt(rsq00);
 268             rinv11           = gmx_invsqrt(rsq11);
 269             rinv12           = gmx_invsqrt(rsq12);
 270             rinv13           = gmx_invsqrt(rsq13);
 271             rinv21           = gmx_invsqrt(rsq21);
 272             rinv22           = gmx_invsqrt(rsq22);
 273             rinv23           = gmx_invsqrt(rsq23);
 274             rinv31           = gmx_invsqrt(rsq31);
 275             rinv32           = gmx_invsqrt(rsq32);
 276             rinv33           = gmx_invsqrt(rsq33);
 277
 278             rinvsq11         = rinv11*rinv11;
 279             rinvsq12         = rinv12*rinv12;
 280             rinvsq13         = rinv13*rinv13;
 281             rinvsq21         = rinv21*rinv21;
 282             rinvsq22         = rinv22*rinv22;
 283             rinvsq23         = rinv23*rinv23;
 284             rinvsq31         = rinv31*rinv31;
 285             rinvsq32         = rinv32*rinv32;
 286             rinvsq33         = rinv33*rinv33;
 287
 288             /**************************
 289              * CALCULATE INTERACTIONS *
 290              **************************/
 291
 292             r00              = rsq00*rinv00;
 293
 294             /* Calculate table index by multiplying r with table scale and truncate to integer */
 295             rt               = r00*vftabscale;
 296             vfitab           = rt;
 297             vfeps            = rt-vfitab;
 298             vfitab           = 2*4*vfitab;
 299
 300             /* CUBIC SPLINE TABLE DISPERSION */
 301             vfitab          += 0;
 302             Y                = vftab[vfitab];
 303             F                = vftab[vfitab+1];
 304             Geps             = vfeps*vftab[vfitab+2];
 305             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 306             Fp               = F+Geps+Heps2;
 307             VV               = Y+vfeps*Fp;
 308             vvdw6            = c6_00*VV;
 309             FF               = Fp+Geps+2.0*Heps2;
 310             fvdw6            = c6_00*FF;
 311
 312             /* CUBIC SPLINE TABLE REPULSION */
 313             Y                = vftab[vfitab+4];
 314             F                = vftab[vfitab+5];
 315             Geps             = vfeps*vftab[vfitab+6];
 316             Heps2            = vfeps*vfeps*vftab[vfitab+7];
 317             Fp               = F+Geps+Heps2;
 318             VV               = Y+vfeps*Fp;
 319             vvdw12           = c12_00*VV;
 320             FF               = Fp+Geps+2.0*Heps2;
 321             fvdw12           = c12_00*FF;
 322             vvdw             = vvdw12+vvdw6;
 323             fvdw             = -(fvdw6+fvdw12)*vftabscale*rinv00;
 324
 325             /* Update potential sums from outer loop */
 326             vvdwsum         += vvdw;
 327
 328             fscal            = fvdw;
 329
 330             /* Calculate temporary vectorial force */
 331             tx               = fscal*dx00;
 332             ty               = fscal*dy00;
 333             tz               = fscal*dz00;
 334
 335             /* Update vectorial force */
 336             fix0            += tx;
 337             fiy0            += ty;
 338             fiz0            += tz;
 339             f[j_coord_offset+DIM*0+XX] -= tx;
 340             f[j_coord_offset+DIM*0+YY] -= ty;
 341             f[j_coord_offset+DIM*0+ZZ] -= tz;
 342
 343             /**************************
 344              * CALCULATE INTERACTIONS *
 345              **************************/
 346
 347             /* COULOMB ELECTROSTATICS */
 348             velec            = qq11*rinv11;
 349             felec            = velec*rinvsq11;
 350
 351             /* Update potential sums from outer loop */
 352             velecsum        += velec;
 353
 354             fscal            = felec;
 355
 356             /* Calculate temporary vectorial force */
 357             tx               = fscal*dx11;
 358             ty               = fscal*dy11;
 359             tz               = fscal*dz11;
 360
 361             /* Update vectorial force */
 362             fix1            += tx;
 363             fiy1            += ty;
 364             fiz1            += tz;
 365             f[j_coord_offset+DIM*1+XX] -= tx;
 366             f[j_coord_offset+DIM*1+YY] -= ty;
 367             f[j_coord_offset+DIM*1+ZZ] -= tz;
 368
 369             /**************************
 370              * CALCULATE INTERACTIONS *
 371              **************************/
 372
 373             /* COULOMB ELECTROSTATICS */
 374             velec            = qq12*rinv12;
 375             felec            = velec*rinvsq12;
 376
 377             /* Update potential sums from outer loop */
 378             velecsum        += velec;
 379
 380             fscal            = felec;
 381
 382             /* Calculate temporary vectorial force */
 383             tx               = fscal*dx12;
 384             ty               = fscal*dy12;
 385             tz               = fscal*dz12;
 386
 387             /* Update vectorial force */
 388             fix1            += tx;
 389             fiy1            += ty;
 390             fiz1            += tz;
 391             f[j_coord_offset+DIM*2+XX] -= tx;
 392             f[j_coord_offset+DIM*2+YY] -= ty;
 393             f[j_coord_offset+DIM*2+ZZ] -= tz;
 394
 395             /**************************
 396              * CALCULATE INTERACTIONS *
 397              **************************/
 398
 399             /* COULOMB ELECTROSTATICS */
 400             velec            = qq13*rinv13;
 401             felec            = velec*rinvsq13;
 402
 403             /* Update potential sums from outer loop */
 404             velecsum        += velec;
 405
 406             fscal            = felec;
 407
 408             /* Calculate temporary vectorial force */
 409             tx               = fscal*dx13;
 410             ty               = fscal*dy13;
 411             tz               = fscal*dz13;
 412
 413             /* Update vectorial force */
 414             fix1            += tx;
 415             fiy1            += ty;
 416             fiz1            += tz;
 417             f[j_coord_offset+DIM*3+XX] -= tx;
 418             f[j_coord_offset+DIM*3+YY] -= ty;
 419             f[j_coord_offset+DIM*3+ZZ] -= tz;
 420
 421             /**************************
 422              * CALCULATE INTERACTIONS *
 423              **************************/
 424
 425             /* COULOMB ELECTROSTATICS */
 426             velec            = qq21*rinv21;
 427             felec            = velec*rinvsq21;
 428
 429             /* Update potential sums from outer loop */
 430             velecsum        += velec;
 431
 432             fscal            = felec;
 433
 434             /* Calculate temporary vectorial force */
 435             tx               = fscal*dx21;
 436             ty               = fscal*dy21;
 437             tz               = fscal*dz21;
 438
 439             /* Update vectorial force */
 440             fix2            += tx;
 441             fiy2            += ty;
 442             fiz2            += tz;
 443             f[j_coord_offset+DIM*1+XX] -= tx;
 444             f[j_coord_offset+DIM*1+YY] -= ty;
 445             f[j_coord_offset+DIM*1+ZZ] -= tz;
 446
 447             /**************************
 448              * CALCULATE INTERACTIONS *
 449              **************************/
 450
 451             /* COULOMB ELECTROSTATICS */
 452             velec            = qq22*rinv22;
 453             felec            = velec*rinvsq22;
 454
 455             /* Update potential sums from outer loop */
 456             velecsum        += velec;
 457
 458             fscal            = felec;
 459
 460             /* Calculate temporary vectorial force */
 461             tx               = fscal*dx22;
 462             ty               = fscal*dy22;
 463             tz               = fscal*dz22;
 464
 465             /* Update vectorial force */
 466             fix2            += tx;
 467             fiy2            += ty;
 468             fiz2            += tz;
 469             f[j_coord_offset+DIM*2+XX] -= tx;
 470             f[j_coord_offset+DIM*2+YY] -= ty;
 471             f[j_coord_offset+DIM*2+ZZ] -= tz;
 472
 473             /**************************
 474              * CALCULATE INTERACTIONS *
 475              **************************/
 476
 477             /* COULOMB ELECTROSTATICS */
 478             velec            = qq23*rinv23;
 479             felec            = velec*rinvsq23;
 480
 481             /* Update potential sums from outer loop */
 482             velecsum        += velec;
 483
 484             fscal            = felec;
 485
 486             /* Calculate temporary vectorial force */
 487             tx               = fscal*dx23;
 488             ty               = fscal*dy23;
 489             tz               = fscal*dz23;
 490
 491             /* Update vectorial force */
 492             fix2            += tx;
 493             fiy2            += ty;
 494             fiz2            += tz;
 495             f[j_coord_offset+DIM*3+XX] -= tx;
 496             f[j_coord_offset+DIM*3+YY] -= ty;
 497             f[j_coord_offset+DIM*3+ZZ] -= tz;
 498
 499             /**************************
 500              * CALCULATE INTERACTIONS *
 501              **************************/
 502
 503             /* COULOMB ELECTROSTATICS */
 504             velec            = qq31*rinv31;
 505             felec            = velec*rinvsq31;
 506
 507             /* Update potential sums from outer loop */
 508             velecsum        += velec;
 509
 510             fscal            = felec;
 511
 512             /* Calculate temporary vectorial force */
 513             tx               = fscal*dx31;
 514             ty               = fscal*dy31;
 515             tz               = fscal*dz31;
 516
 517             /* Update vectorial force */
 518             fix3            += tx;
 519             fiy3            += ty;
 520             fiz3            += tz;
 521             f[j_coord_offset+DIM*1+XX] -= tx;
 522             f[j_coord_offset+DIM*1+YY] -= ty;
 523             f[j_coord_offset+DIM*1+ZZ] -= tz;
 524
 525             /**************************
 526              * CALCULATE INTERACTIONS *
 527              **************************/
 528
 529             /* COULOMB ELECTROSTATICS */
 530             velec            = qq32*rinv32;
 531             felec            = velec*rinvsq32;
 532
 533             /* Update potential sums from outer loop */
 534             velecsum        += velec;
 535
 536             fscal            = felec;
 537
 538             /* Calculate temporary vectorial force */
 539             tx               = fscal*dx32;
 540             ty               = fscal*dy32;
 541             tz               = fscal*dz32;
 542
 543             /* Update vectorial force */
 544             fix3            += tx;
 545             fiy3            += ty;
 546             fiz3            += tz;
 547             f[j_coord_offset+DIM*2+XX] -= tx;
 548             f[j_coord_offset+DIM*2+YY] -= ty;
 549             f[j_coord_offset+DIM*2+ZZ] -= tz;
 550
 551             /**************************
 552              * CALCULATE INTERACTIONS *
 553              **************************/
 554
 555             /* COULOMB ELECTROSTATICS */
 556             velec            = qq33*rinv33;
 557             felec            = velec*rinvsq33;
 558
 559             /* Update potential sums from outer loop */
 560             velecsum        += velec;
 561
 562             fscal            = felec;
 563
 564             /* Calculate temporary vectorial force */
 565             tx               = fscal*dx33;
 566             ty               = fscal*dy33;
 567             tz               = fscal*dz33;
 568
 569             /* Update vectorial force */
 570             fix3            += tx;
 571             fiy3            += ty;
 572             fiz3            += tz;
 573             f[j_coord_offset+DIM*3+XX] -= tx;
 574             f[j_coord_offset+DIM*3+YY] -= ty;
 575             f[j_coord_offset+DIM*3+ZZ] -= tz;
 576
 577             /* Inner loop uses 298 flops */
 578         }
 579         /* End of innermost loop */
 580
 581         tx = ty = tz = 0;
 582         f[i_coord_offset+DIM*0+XX] += fix0;
 583         f[i_coord_offset+DIM*0+YY] += fiy0;
 584         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 585         tx                         += fix0;
 586         ty                         += fiy0;
 587         tz                         += fiz0;
 588         f[i_coord_offset+DIM*1+XX] += fix1;
 589         f[i_coord_offset+DIM*1+YY] += fiy1;
 590         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 591         tx                         += fix1;
 592         ty                         += fiy1;
 593         tz                         += fiz1;
 594         f[i_coord_offset+DIM*2+XX] += fix2;
 595         f[i_coord_offset+DIM*2+YY] += fiy2;
 596         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 597         tx                         += fix2;
 598         ty                         += fiy2;
 599         tz                         += fiz2;
 600         f[i_coord_offset+DIM*3+XX] += fix3;
 601         f[i_coord_offset+DIM*3+YY] += fiy3;
 602         f[i_coord_offset+DIM*3+ZZ] += fiz3;
 603         tx                         += fix3;
 604         ty                         += fiy3;
 605         tz                         += fiz3;
 606         fshift[i_shift_offset+XX]  += tx;
 607         fshift[i_shift_offset+YY]  += ty;
 608         fshift[i_shift_offset+ZZ]  += tz;
 609
 610         ggid                        = gid[iidx];
 611         /* Update potential energies */
 612         kernel_data->energygrp_elec[ggid] += velecsum;
 613         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 614
 615         /* Increment number of inner iterations */
 616         inneriter                  += j_index_end - j_index_start;
 617
 618         /* Outer loop uses 41 flops */
 619     }
 620
 621     /* Increment number of outer iterations */
 622     outeriter        += nri;
 623
 624     /* Update outer/inner flops */
 625
 626     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*41 + inneriter*298);
 627 }
 628 /*
 629  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwCSTab_GeomW4W4_F_c
 630  * Electrostatics interaction: Coulomb
 631  * VdW interaction:            CubicSplineTable
 632  * Geometry:                   Water4-Water4
 633  * Calculate force/pot:        Force
 634  */
 635 void
 636 nb_kernel_ElecCoul_VdwCSTab_GeomW4W4_F_c
 637                     (t_nblist                    * gmx_restrict       nlist,
 638                      rvec                        * gmx_restrict          xx,
 639                      rvec                        * gmx_restrict          ff,
 640                      t_forcerec                  * gmx_restrict          fr,
 641                      t_mdatoms                   * gmx_restrict     mdatoms,
 642                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 643                      t_nrnb                      * gmx_restrict        nrnb)
 644 {
 645     int              i_shift_offset,i_coord_offset,j_coord_offset;
 646     int              j_index_start,j_index_end;
 647     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 648     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 649     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 650     real             *shiftvec,*fshift,*x,*f;
 651     int              vdwioffset0;
 652     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 653     int              vdwioffset1;
 654     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 655     int              vdwioffset2;
 656     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 657     int              vdwioffset3;
 658     real             ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 659     int              vdwjidx0;
 660     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 661     int              vdwjidx1;
 662     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
 663     int              vdwjidx2;
 664     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
 665     int              vdwjidx3;
 666     real             jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
 667     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 668     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
 669     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
 670     real             dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13,cexp1_13,cexp2_13;
 671     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
 672     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
 673     real             dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23,cexp1_23,cexp2_23;
 674     real             dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31,cexp1_31,cexp2_31;
 675     real             dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32,cexp1_32,cexp2_32;
 676     real             dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33,cexp1_33,cexp2_33;
 677     real             velec,felec,velecsum,facel,crf,krf,krf2;
 678     real             *charge;
 679     int              nvdwtype;
 680     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 681     int              *vdwtype;
 682     real             *vdwparam;
 683     int              vfitab;
 684     real             rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF;
 685     real             *vftab;
 686
 687     x                = xx[0];
 688     f                = ff[0];
 689
 690     nri              = nlist->nri;
 691     iinr             = nlist->iinr;
 692     jindex           = nlist->jindex;
 693     jjnr             = nlist->jjnr;
 694     shiftidx         = nlist->shift;
 695     gid              = nlist->gid;
 696     shiftvec         = fr->shift_vec[0];
 697     fshift           = fr->fshift[0];
 698     facel            = fr->epsfac;
 699     charge           = mdatoms->chargeA;
 700     nvdwtype         = fr->ntype;
 701     vdwparam         = fr->nbfp;
 702     vdwtype          = mdatoms->typeA;
 703
 704     vftab            = kernel_data->table_vdw->data;
 705     vftabscale       = kernel_data->table_vdw->scale;
 706
 707     /* Setup water-specific parameters */
 708     inr              = nlist->iinr[0];
 709     iq1              = facel*charge[inr+1];
 710     iq2              = facel*charge[inr+2];
 711     iq3              = facel*charge[inr+3];
 712     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 713
 714     jq1              = charge[inr+1];
 715     jq2              = charge[inr+2];
 716     jq3              = charge[inr+3];
 717     vdwjidx0         = 2*vdwtype[inr+0];
 718     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 719     c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 720     qq11             = iq1*jq1;
 721     qq12             = iq1*jq2;
 722     qq13             = iq1*jq3;
 723     qq21             = iq2*jq1;
 724     qq22             = iq2*jq2;
 725     qq23             = iq2*jq3;
 726     qq31             = iq3*jq1;
 727     qq32             = iq3*jq2;
 728     qq33             = iq3*jq3;
 729
 730     outeriter        = 0;
 731     inneriter        = 0;
 732
 733     /* Start outer loop over neighborlists */
 734     for(iidx=0; iidx<nri; iidx++)
 735     {
 736         /* Load shift vector for this list */
 737         i_shift_offset   = DIM*shiftidx[iidx];
 738         shX              = shiftvec[i_shift_offset+XX];
 739         shY              = shiftvec[i_shift_offset+YY];
 740         shZ              = shiftvec[i_shift_offset+ZZ];
 741
 742         /* Load limits for loop over neighbors */
 743         j_index_start    = jindex[iidx];
 744         j_index_end      = jindex[iidx+1];
 745
 746         /* Get outer coordinate index */
 747         inr              = iinr[iidx];
 748         i_coord_offset   = DIM*inr;
 749
 750         /* Load i particle coords and add shift vector */
 751         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 752         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 753         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 754         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 755         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 756         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 757         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 758         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 759         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 760         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 761         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 762         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 763
 764         fix0             = 0.0;
 765         fiy0             = 0.0;
 766         fiz0             = 0.0;
 767         fix1             = 0.0;
 768         fiy1             = 0.0;
 769         fiz1             = 0.0;
 770         fix2             = 0.0;
 771         fiy2             = 0.0;
 772         fiz2             = 0.0;
 773         fix3             = 0.0;
 774         fiy3             = 0.0;
 775         fiz3             = 0.0;
 776
 777         /* Start inner kernel loop */
 778         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 779         {
 780             /* Get j neighbor index, and coordinate index */
 781             jnr              = jjnr[jidx];
 782             j_coord_offset   = DIM*jnr;
 783
 784             /* load j atom coordinates */
 785             jx0              = x[j_coord_offset+DIM*0+XX];
 786             jy0              = x[j_coord_offset+DIM*0+YY];
 787             jz0              = x[j_coord_offset+DIM*0+ZZ];
 788             jx1              = x[j_coord_offset+DIM*1+XX];
 789             jy1              = x[j_coord_offset+DIM*1+YY];
 790             jz1              = x[j_coord_offset+DIM*1+ZZ];
 791             jx2              = x[j_coord_offset+DIM*2+XX];
 792             jy2              = x[j_coord_offset+DIM*2+YY];
 793             jz2              = x[j_coord_offset+DIM*2+ZZ];
 794             jx3              = x[j_coord_offset+DIM*3+XX];
 795             jy3              = x[j_coord_offset+DIM*3+YY];
 796             jz3              = x[j_coord_offset+DIM*3+ZZ];
 797
 798             /* Calculate displacement vector */
 799             dx00             = ix0 - jx0;
 800             dy00             = iy0 - jy0;
 801             dz00             = iz0 - jz0;
 802             dx11             = ix1 - jx1;
 803             dy11             = iy1 - jy1;
 804             dz11             = iz1 - jz1;
 805             dx12             = ix1 - jx2;
 806             dy12             = iy1 - jy2;
 807             dz12             = iz1 - jz2;
 808             dx13             = ix1 - jx3;
 809             dy13             = iy1 - jy3;
 810             dz13             = iz1 - jz3;
 811             dx21             = ix2 - jx1;
 812             dy21             = iy2 - jy1;
 813             dz21             = iz2 - jz1;
 814             dx22             = ix2 - jx2;
 815             dy22             = iy2 - jy2;
 816             dz22             = iz2 - jz2;
 817             dx23             = ix2 - jx3;
 818             dy23             = iy2 - jy3;
 819             dz23             = iz2 - jz3;
 820             dx31             = ix3 - jx1;
 821             dy31             = iy3 - jy1;
 822             dz31             = iz3 - jz1;
 823             dx32             = ix3 - jx2;
 824             dy32             = iy3 - jy2;
 825             dz32             = iz3 - jz2;
 826             dx33             = ix3 - jx3;
 827             dy33             = iy3 - jy3;
 828             dz33             = iz3 - jz3;
 829
 830             /* Calculate squared distance and things based on it */
 831             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 832             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 833             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 834             rsq13            = dx13*dx13+dy13*dy13+dz13*dz13;
 835             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 836             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 837             rsq23            = dx23*dx23+dy23*dy23+dz23*dz23;
 838             rsq31            = dx31*dx31+dy31*dy31+dz31*dz31;
 839             rsq32            = dx32*dx32+dy32*dy32+dz32*dz32;
 840             rsq33            = dx33*dx33+dy33*dy33+dz33*dz33;
 841
 842             rinv00           = gmx_invsqrt(rsq00);
 843             rinv11           = gmx_invsqrt(rsq11);
 844             rinv12           = gmx_invsqrt(rsq12);
 845             rinv13           = gmx_invsqrt(rsq13);
 846             rinv21           = gmx_invsqrt(rsq21);
 847             rinv22           = gmx_invsqrt(rsq22);
 848             rinv23           = gmx_invsqrt(rsq23);
 849             rinv31           = gmx_invsqrt(rsq31);
 850             rinv32           = gmx_invsqrt(rsq32);
 851             rinv33           = gmx_invsqrt(rsq33);
 852
 853             rinvsq11         = rinv11*rinv11;
 854             rinvsq12         = rinv12*rinv12;
 855             rinvsq13         = rinv13*rinv13;
 856             rinvsq21         = rinv21*rinv21;
 857             rinvsq22         = rinv22*rinv22;
 858             rinvsq23         = rinv23*rinv23;
 859             rinvsq31         = rinv31*rinv31;
 860             rinvsq32         = rinv32*rinv32;
 861             rinvsq33         = rinv33*rinv33;
 862
 863             /**************************
 864              * CALCULATE INTERACTIONS *
 865              **************************/
 866
 867             r00              = rsq00*rinv00;
 868
 869             /* Calculate table index by multiplying r with table scale and truncate to integer */
 870             rt               = r00*vftabscale;
 871             vfitab           = rt;
 872             vfeps            = rt-vfitab;
 873             vfitab           = 2*4*vfitab;
 874
 875             /* CUBIC SPLINE TABLE DISPERSION */
 876             vfitab          += 0;
 877             F                = vftab[vfitab+1];
 878             Geps             = vfeps*vftab[vfitab+2];
 879             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 880             Fp               = F+Geps+Heps2;
 881             FF               = Fp+Geps+2.0*Heps2;
 882             fvdw6            = c6_00*FF;
 883
 884             /* CUBIC SPLINE TABLE REPULSION */
 885             F                = vftab[vfitab+5];
 886             Geps             = vfeps*vftab[vfitab+6];
 887             Heps2            = vfeps*vfeps*vftab[vfitab+7];
 888             Fp               = F+Geps+Heps2;
 889             FF               = Fp+Geps+2.0*Heps2;
 890             fvdw12           = c12_00*FF;
 891             fvdw             = -(fvdw6+fvdw12)*vftabscale*rinv00;
 892
 893             fscal            = fvdw;
 894
 895             /* Calculate temporary vectorial force */
 896             tx               = fscal*dx00;
 897             ty               = fscal*dy00;
 898             tz               = fscal*dz00;
 899
 900             /* Update vectorial force */
 901             fix0            += tx;
 902             fiy0            += ty;
 903             fiz0            += tz;
 904             f[j_coord_offset+DIM*0+XX] -= tx;
 905             f[j_coord_offset+DIM*0+YY] -= ty;
 906             f[j_coord_offset+DIM*0+ZZ] -= tz;
 907
 908             /**************************
 909              * CALCULATE INTERACTIONS *
 910              **************************/
 911
 912             /* COULOMB ELECTROSTATICS */
 913             velec            = qq11*rinv11;
 914             felec            = velec*rinvsq11;
 915
 916             fscal            = felec;
 917
 918             /* Calculate temporary vectorial force */
 919             tx               = fscal*dx11;
 920             ty               = fscal*dy11;
 921             tz               = fscal*dz11;
 922
 923             /* Update vectorial force */
 924             fix1            += tx;
 925             fiy1            += ty;
 926             fiz1            += tz;
 927             f[j_coord_offset+DIM*1+XX] -= tx;
 928             f[j_coord_offset+DIM*1+YY] -= ty;
 929             f[j_coord_offset+DIM*1+ZZ] -= tz;
 930
 931             /**************************
 932              * CALCULATE INTERACTIONS *
 933              **************************/
 934
 935             /* COULOMB ELECTROSTATICS */
 936             velec            = qq12*rinv12;
 937             felec            = velec*rinvsq12;
 938
 939             fscal            = felec;
 940
 941             /* Calculate temporary vectorial force */
 942             tx               = fscal*dx12;
 943             ty               = fscal*dy12;
 944             tz               = fscal*dz12;
 945
 946             /* Update vectorial force */
 947             fix1            += tx;
 948             fiy1            += ty;
 949             fiz1            += tz;
 950             f[j_coord_offset+DIM*2+XX] -= tx;
 951             f[j_coord_offset+DIM*2+YY] -= ty;
 952             f[j_coord_offset+DIM*2+ZZ] -= tz;
 953
 954             /**************************
 955              * CALCULATE INTERACTIONS *
 956              **************************/
 957
 958             /* COULOMB ELECTROSTATICS */
 959             velec            = qq13*rinv13;
 960             felec            = velec*rinvsq13;
 961
 962             fscal            = felec;
 963
 964             /* Calculate temporary vectorial force */
 965             tx               = fscal*dx13;
 966             ty               = fscal*dy13;
 967             tz               = fscal*dz13;
 968
 969             /* Update vectorial force */
 970             fix1            += tx;
 971             fiy1            += ty;
 972             fiz1            += tz;
 973             f[j_coord_offset+DIM*3+XX] -= tx;
 974             f[j_coord_offset+DIM*3+YY] -= ty;
 975             f[j_coord_offset+DIM*3+ZZ] -= tz;
 976
 977             /**************************
 978              * CALCULATE INTERACTIONS *
 979              **************************/
 980
 981             /* COULOMB ELECTROSTATICS */
 982             velec            = qq21*rinv21;
 983             felec            = velec*rinvsq21;
 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             /* COULOMB ELECTROSTATICS */
1005             velec            = qq22*rinv22;
1006             felec            = velec*rinvsq22;
1007
1008             fscal            = felec;
1009
1010             /* Calculate temporary vectorial force */
1011             tx               = fscal*dx22;
1012             ty               = fscal*dy22;
1013             tz               = fscal*dz22;
1014
1015             /* Update vectorial force */
1016             fix2            += tx;
1017             fiy2            += ty;
1018             fiz2            += tz;
1019             f[j_coord_offset+DIM*2+XX] -= tx;
1020             f[j_coord_offset+DIM*2+YY] -= ty;
1021             f[j_coord_offset+DIM*2+ZZ] -= tz;
1022
1023             /**************************
1024              * CALCULATE INTERACTIONS *
1025              **************************/
1026
1027             /* COULOMB ELECTROSTATICS */
1028             velec            = qq23*rinv23;
1029             felec            = velec*rinvsq23;
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             /* COULOMB ELECTROSTATICS */
1051             velec            = qq31*rinv31;
1052             felec            = velec*rinvsq31;
1053
1054             fscal            = felec;
1055
1056             /* Calculate temporary vectorial force */
1057             tx               = fscal*dx31;
1058             ty               = fscal*dy31;
1059             tz               = fscal*dz31;
1060
1061             /* Update vectorial force */
1062             fix3            += tx;
1063             fiy3            += ty;
1064             fiz3            += tz;
1065             f[j_coord_offset+DIM*1+XX] -= tx;
1066             f[j_coord_offset+DIM*1+YY] -= ty;
1067             f[j_coord_offset+DIM*1+ZZ] -= tz;
1068
1069             /**************************
1070              * CALCULATE INTERACTIONS *
1071              **************************/
1072
1073             /* COULOMB ELECTROSTATICS */
1074             velec            = qq32*rinv32;
1075             felec            = velec*rinvsq32;
1076
1077             fscal            = felec;
1078
1079             /* Calculate temporary vectorial force */
1080             tx               = fscal*dx32;
1081             ty               = fscal*dy32;
1082             tz               = fscal*dz32;
1083
1084             /* Update vectorial force */
1085             fix3            += tx;
1086             fiy3            += ty;
1087             fiz3            += tz;
1088             f[j_coord_offset+DIM*2+XX] -= tx;
1089             f[j_coord_offset+DIM*2+YY] -= ty;
1090             f[j_coord_offset+DIM*2+ZZ] -= tz;
1091
1092             /**************************
1093              * CALCULATE INTERACTIONS *
1094              **************************/
1095
1096             /* COULOMB ELECTROSTATICS */
1097             velec            = qq33*rinv33;
1098             felec            = velec*rinvsq33;
1099
1100             fscal            = felec;
1101
1102             /* Calculate temporary vectorial force */
1103             tx               = fscal*dx33;
1104             ty               = fscal*dy33;
1105             tz               = fscal*dz33;
1106
1107             /* Update vectorial force */
1108             fix3            += tx;
1109             fiy3            += ty;
1110             fiz3            += tz;
1111             f[j_coord_offset+DIM*3+XX] -= tx;
1112             f[j_coord_offset+DIM*3+YY] -= ty;
1113             f[j_coord_offset+DIM*3+ZZ] -= tz;
1114
1115             /* Inner loop uses 281 flops */
1116         }
1117         /* End of innermost loop */
1118
1119         tx = ty = tz = 0;
1120         f[i_coord_offset+DIM*0+XX] += fix0;
1121         f[i_coord_offset+DIM*0+YY] += fiy0;
1122         f[i_coord_offset+DIM*0+ZZ] += fiz0;
1123         tx                         += fix0;
1124         ty                         += fiy0;
1125         tz                         += fiz0;
1126         f[i_coord_offset+DIM*1+XX] += fix1;
1127         f[i_coord_offset+DIM*1+YY] += fiy1;
1128         f[i_coord_offset+DIM*1+ZZ] += fiz1;
1129         tx                         += fix1;
1130         ty                         += fiy1;
1131         tz                         += fiz1;
1132         f[i_coord_offset+DIM*2+XX] += fix2;
1133         f[i_coord_offset+DIM*2+YY] += fiy2;
1134         f[i_coord_offset+DIM*2+ZZ] += fiz2;
1135         tx                         += fix2;
1136         ty                         += fiy2;
1137         tz                         += fiz2;
1138         f[i_coord_offset+DIM*3+XX] += fix3;
1139         f[i_coord_offset+DIM*3+YY] += fiy3;
1140         f[i_coord_offset+DIM*3+ZZ] += fiz3;
1141         tx                         += fix3;
1142         ty                         += fiy3;
1143         tz                         += fiz3;
1144         fshift[i_shift_offset+XX]  += tx;
1145         fshift[i_shift_offset+YY]  += ty;
1146         fshift[i_shift_offset+ZZ]  += tz;
1147
1148         /* Increment number of inner iterations */
1149         inneriter                  += j_index_end - j_index_start;
1150
1151         /* Outer loop uses 39 flops */
1152     }
1153
1154     /* Increment number of outer iterations */
1155     outeriter        += nri;
1156
1157     /* Update outer/inner flops */
1158
1159     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*39 + inneriter*281);
1160 }