src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecRFCut_VdwBhamSh_GeomW4W4_c.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
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  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 #include "config.h"
  39
  40 #include <math.h>
  41
  42 #include "../nb_kernel.h"
  43 #include "gromacs/legacyheaders/types/simple.h"
  44 #include "gromacs/math/vec.h"
  45 #include "gromacs/legacyheaders/nrnb.h"
  46
  47 /*
  48  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwBhamSh_GeomW4W4_VF_c
  49  * Electrostatics interaction: ReactionField
  50  * VdW interaction:            Buckingham
  51  * Geometry:                   Water4-Water4
  52  * Calculate force/pot:        PotentialAndForce
  53  */
  54 void
  55 nb_kernel_ElecRFCut_VdwBhamSh_GeomW4W4_VF_c
  56                     (t_nblist                    * gmx_restrict       nlist,
  57                      rvec                        * gmx_restrict          xx,
  58                      rvec                        * gmx_restrict          ff,
  59                      t_forcerec                  * gmx_restrict          fr,
  60                      t_mdatoms                   * gmx_restrict     mdatoms,
  61                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  62                      t_nrnb                      * gmx_restrict        nrnb)
  63 {
  64     int              i_shift_offset,i_coord_offset,j_coord_offset;
  65     int              j_index_start,j_index_end;
  66     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
  67     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
  68     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  69     real             *shiftvec,*fshift,*x,*f;
  70     int              vdwioffset0;
  71     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  72     int              vdwioffset1;
  73     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  74     int              vdwioffset2;
  75     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  76     int              vdwioffset3;
  77     real             ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  78     int              vdwjidx0;
  79     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  80     int              vdwjidx1;
  81     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  82     int              vdwjidx2;
  83     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  84     int              vdwjidx3;
  85     real             jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
  86     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
  87     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
  88     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
  89     real             dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13,cexp1_13,cexp2_13;
  90     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
  91     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
  92     real             dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23,cexp1_23,cexp2_23;
  93     real             dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31,cexp1_31,cexp2_31;
  94     real             dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32,cexp1_32,cexp2_32;
  95     real             dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33,cexp1_33,cexp2_33;
  96     real             velec,felec,velecsum,facel,crf,krf,krf2;
  97     real             *charge;
  98     int              nvdwtype;
  99     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 100     int              *vdwtype;
 101     real             *vdwparam;
 102
 103     x                = xx[0];
 104     f                = ff[0];
 105
 106     nri              = nlist->nri;
 107     iinr             = nlist->iinr;
 108     jindex           = nlist->jindex;
 109     jjnr             = nlist->jjnr;
 110     shiftidx         = nlist->shift;
 111     gid              = nlist->gid;
 112     shiftvec         = fr->shift_vec[0];
 113     fshift           = fr->fshift[0];
 114     facel            = fr->epsfac;
 115     charge           = mdatoms->chargeA;
 116     krf              = fr->ic->k_rf;
 117     krf2             = krf*2.0;
 118     crf              = fr->ic->c_rf;
 119     nvdwtype         = fr->ntype;
 120     vdwparam         = fr->nbfp;
 121     vdwtype          = mdatoms->typeA;
 122
 123     /* Setup water-specific parameters */
 124     inr              = nlist->iinr[0];
 125     iq1              = facel*charge[inr+1];
 126     iq2              = facel*charge[inr+2];
 127     iq3              = facel*charge[inr+3];
 128     vdwioffset0      = 3*nvdwtype*vdwtype[inr+0];
 129
 130     jq1              = charge[inr+1];
 131     jq2              = charge[inr+2];
 132     jq3              = charge[inr+3];
 133     vdwjidx0         = 3*vdwtype[inr+0];
 134     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 135     cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 136     cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 137     qq11             = iq1*jq1;
 138     qq12             = iq1*jq2;
 139     qq13             = iq1*jq3;
 140     qq21             = iq2*jq1;
 141     qq22             = iq2*jq2;
 142     qq23             = iq2*jq3;
 143     qq31             = iq3*jq1;
 144     qq32             = iq3*jq2;
 145     qq33             = iq3*jq3;
 146
 147     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 148     rcutoff          = fr->rcoulomb;
 149     rcutoff2         = rcutoff*rcutoff;
 150
 151     sh_vdw_invrcut6  = fr->ic->sh_invrc6;
 152     rvdw             = fr->rvdw;
 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             rinvsq00         = rinv00*rinv00;
 282             rinvsq11         = rinv11*rinv11;
 283             rinvsq12         = rinv12*rinv12;
 284             rinvsq13         = rinv13*rinv13;
 285             rinvsq21         = rinv21*rinv21;
 286             rinvsq22         = rinv22*rinv22;
 287             rinvsq23         = rinv23*rinv23;
 288             rinvsq31         = rinv31*rinv31;
 289             rinvsq32         = rinv32*rinv32;
 290             rinvsq33         = rinv33*rinv33;
 291
 292             /**************************
 293              * CALCULATE INTERACTIONS *
 294              **************************/
 295
 296             if (rsq00<rcutoff2)
 297             {
 298
 299             r00              = rsq00*rinv00;
 300
 301             /* BUCKINGHAM DISPERSION/REPULSION */
 302             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 303             vvdw6            = c6_00*rinvsix;
 304             br               = cexp2_00*r00;
 305             vvdwexp          = cexp1_00*exp(-br);
 306             vvdw             = (vvdwexp-cexp1_00*exp(-cexp2_00*rvdw)) - (vvdw6 - c6_00*sh_vdw_invrcut6)*(1.0/6.0);
 307             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 308
 309             /* Update potential sums from outer loop */
 310             vvdwsum         += vvdw;
 311
 312             fscal            = fvdw;
 313
 314             /* Calculate temporary vectorial force */
 315             tx               = fscal*dx00;
 316             ty               = fscal*dy00;
 317             tz               = fscal*dz00;
 318
 319             /* Update vectorial force */
 320             fix0            += tx;
 321             fiy0            += ty;
 322             fiz0            += tz;
 323             f[j_coord_offset+DIM*0+XX] -= tx;
 324             f[j_coord_offset+DIM*0+YY] -= ty;
 325             f[j_coord_offset+DIM*0+ZZ] -= tz;
 326
 327             }
 328
 329             /**************************
 330              * CALCULATE INTERACTIONS *
 331              **************************/
 332
 333             if (rsq11<rcutoff2)
 334             {
 335
 336             /* REACTION-FIELD ELECTROSTATICS */
 337             velec            = qq11*(rinv11+krf*rsq11-crf);
 338             felec            = qq11*(rinv11*rinvsq11-krf2);
 339
 340             /* Update potential sums from outer loop */
 341             velecsum        += velec;
 342
 343             fscal            = felec;
 344
 345             /* Calculate temporary vectorial force */
 346             tx               = fscal*dx11;
 347             ty               = fscal*dy11;
 348             tz               = fscal*dz11;
 349
 350             /* Update vectorial force */
 351             fix1            += tx;
 352             fiy1            += ty;
 353             fiz1            += tz;
 354             f[j_coord_offset+DIM*1+XX] -= tx;
 355             f[j_coord_offset+DIM*1+YY] -= ty;
 356             f[j_coord_offset+DIM*1+ZZ] -= tz;
 357
 358             }
 359
 360             /**************************
 361              * CALCULATE INTERACTIONS *
 362              **************************/
 363
 364             if (rsq12<rcutoff2)
 365             {
 366
 367             /* REACTION-FIELD ELECTROSTATICS */
 368             velec            = qq12*(rinv12+krf*rsq12-crf);
 369             felec            = qq12*(rinv12*rinvsq12-krf2);
 370
 371             /* Update potential sums from outer loop */
 372             velecsum        += velec;
 373
 374             fscal            = felec;
 375
 376             /* Calculate temporary vectorial force */
 377             tx               = fscal*dx12;
 378             ty               = fscal*dy12;
 379             tz               = fscal*dz12;
 380
 381             /* Update vectorial force */
 382             fix1            += tx;
 383             fiy1            += ty;
 384             fiz1            += tz;
 385             f[j_coord_offset+DIM*2+XX] -= tx;
 386             f[j_coord_offset+DIM*2+YY] -= ty;
 387             f[j_coord_offset+DIM*2+ZZ] -= tz;
 388
 389             }
 390
 391             /**************************
 392              * CALCULATE INTERACTIONS *
 393              **************************/
 394
 395             if (rsq13<rcutoff2)
 396             {
 397
 398             /* REACTION-FIELD ELECTROSTATICS */
 399             velec            = qq13*(rinv13+krf*rsq13-crf);
 400             felec            = qq13*(rinv13*rinvsq13-krf2);
 401
 402             /* Update potential sums from outer loop */
 403             velecsum        += velec;
 404
 405             fscal            = felec;
 406
 407             /* Calculate temporary vectorial force */
 408             tx               = fscal*dx13;
 409             ty               = fscal*dy13;
 410             tz               = fscal*dz13;
 411
 412             /* Update vectorial force */
 413             fix1            += tx;
 414             fiy1            += ty;
 415             fiz1            += tz;
 416             f[j_coord_offset+DIM*3+XX] -= tx;
 417             f[j_coord_offset+DIM*3+YY] -= ty;
 418             f[j_coord_offset+DIM*3+ZZ] -= tz;
 419
 420             }
 421
 422             /**************************
 423              * CALCULATE INTERACTIONS *
 424              **************************/
 425
 426             if (rsq21<rcutoff2)
 427             {
 428
 429             /* REACTION-FIELD ELECTROSTATICS */
 430             velec            = qq21*(rinv21+krf*rsq21-crf);
 431             felec            = qq21*(rinv21*rinvsq21-krf2);
 432
 433             /* Update potential sums from outer loop */
 434             velecsum        += velec;
 435
 436             fscal            = felec;
 437
 438             /* Calculate temporary vectorial force */
 439             tx               = fscal*dx21;
 440             ty               = fscal*dy21;
 441             tz               = fscal*dz21;
 442
 443             /* Update vectorial force */
 444             fix2            += tx;
 445             fiy2            += ty;
 446             fiz2            += tz;
 447             f[j_coord_offset+DIM*1+XX] -= tx;
 448             f[j_coord_offset+DIM*1+YY] -= ty;
 449             f[j_coord_offset+DIM*1+ZZ] -= tz;
 450
 451             }
 452
 453             /**************************
 454              * CALCULATE INTERACTIONS *
 455              **************************/
 456
 457             if (rsq22<rcutoff2)
 458             {
 459
 460             /* REACTION-FIELD ELECTROSTATICS */
 461             velec            = qq22*(rinv22+krf*rsq22-crf);
 462             felec            = qq22*(rinv22*rinvsq22-krf2);
 463
 464             /* Update potential sums from outer loop */
 465             velecsum        += velec;
 466
 467             fscal            = felec;
 468
 469             /* Calculate temporary vectorial force */
 470             tx               = fscal*dx22;
 471             ty               = fscal*dy22;
 472             tz               = fscal*dz22;
 473
 474             /* Update vectorial force */
 475             fix2            += tx;
 476             fiy2            += ty;
 477             fiz2            += tz;
 478             f[j_coord_offset+DIM*2+XX] -= tx;
 479             f[j_coord_offset+DIM*2+YY] -= ty;
 480             f[j_coord_offset+DIM*2+ZZ] -= tz;
 481
 482             }
 483
 484             /**************************
 485              * CALCULATE INTERACTIONS *
 486              **************************/
 487
 488             if (rsq23<rcutoff2)
 489             {
 490
 491             /* REACTION-FIELD ELECTROSTATICS */
 492             velec            = qq23*(rinv23+krf*rsq23-crf);
 493             felec            = qq23*(rinv23*rinvsq23-krf2);
 494
 495             /* Update potential sums from outer loop */
 496             velecsum        += velec;
 497
 498             fscal            = felec;
 499
 500             /* Calculate temporary vectorial force */
 501             tx               = fscal*dx23;
 502             ty               = fscal*dy23;
 503             tz               = fscal*dz23;
 504
 505             /* Update vectorial force */
 506             fix2            += tx;
 507             fiy2            += ty;
 508             fiz2            += tz;
 509             f[j_coord_offset+DIM*3+XX] -= tx;
 510             f[j_coord_offset+DIM*3+YY] -= ty;
 511             f[j_coord_offset+DIM*3+ZZ] -= tz;
 512
 513             }
 514
 515             /**************************
 516              * CALCULATE INTERACTIONS *
 517              **************************/
 518
 519             if (rsq31<rcutoff2)
 520             {
 521
 522             /* REACTION-FIELD ELECTROSTATICS */
 523             velec            = qq31*(rinv31+krf*rsq31-crf);
 524             felec            = qq31*(rinv31*rinvsq31-krf2);
 525
 526             /* Update potential sums from outer loop */
 527             velecsum        += velec;
 528
 529             fscal            = felec;
 530
 531             /* Calculate temporary vectorial force */
 532             tx               = fscal*dx31;
 533             ty               = fscal*dy31;
 534             tz               = fscal*dz31;
 535
 536             /* Update vectorial force */
 537             fix3            += tx;
 538             fiy3            += ty;
 539             fiz3            += tz;
 540             f[j_coord_offset+DIM*1+XX] -= tx;
 541             f[j_coord_offset+DIM*1+YY] -= ty;
 542             f[j_coord_offset+DIM*1+ZZ] -= tz;
 543
 544             }
 545
 546             /**************************
 547              * CALCULATE INTERACTIONS *
 548              **************************/
 549
 550             if (rsq32<rcutoff2)
 551             {
 552
 553             /* REACTION-FIELD ELECTROSTATICS */
 554             velec            = qq32*(rinv32+krf*rsq32-crf);
 555             felec            = qq32*(rinv32*rinvsq32-krf2);
 556
 557             /* Update potential sums from outer loop */
 558             velecsum        += velec;
 559
 560             fscal            = felec;
 561
 562             /* Calculate temporary vectorial force */
 563             tx               = fscal*dx32;
 564             ty               = fscal*dy32;
 565             tz               = fscal*dz32;
 566
 567             /* Update vectorial force */
 568             fix3            += tx;
 569             fiy3            += ty;
 570             fiz3            += tz;
 571             f[j_coord_offset+DIM*2+XX] -= tx;
 572             f[j_coord_offset+DIM*2+YY] -= ty;
 573             f[j_coord_offset+DIM*2+ZZ] -= tz;
 574
 575             }
 576
 577             /**************************
 578              * CALCULATE INTERACTIONS *
 579              **************************/
 580
 581             if (rsq33<rcutoff2)
 582             {
 583
 584             /* REACTION-FIELD ELECTROSTATICS */
 585             velec            = qq33*(rinv33+krf*rsq33-crf);
 586             felec            = qq33*(rinv33*rinvsq33-krf2);
 587
 588             /* Update potential sums from outer loop */
 589             velecsum        += velec;
 590
 591             fscal            = felec;
 592
 593             /* Calculate temporary vectorial force */
 594             tx               = fscal*dx33;
 595             ty               = fscal*dy33;
 596             tz               = fscal*dz33;
 597
 598             /* Update vectorial force */
 599             fix3            += tx;
 600             fiy3            += ty;
 601             fiz3            += tz;
 602             f[j_coord_offset+DIM*3+XX] -= tx;
 603             f[j_coord_offset+DIM*3+YY] -= ty;
 604             f[j_coord_offset+DIM*3+ZZ] -= tz;
 605
 606             }
 607
 608             /* Inner loop uses 371 flops */
 609         }
 610         /* End of innermost loop */
 611
 612         tx = ty = tz = 0;
 613         f[i_coord_offset+DIM*0+XX] += fix0;
 614         f[i_coord_offset+DIM*0+YY] += fiy0;
 615         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 616         tx                         += fix0;
 617         ty                         += fiy0;
 618         tz                         += fiz0;
 619         f[i_coord_offset+DIM*1+XX] += fix1;
 620         f[i_coord_offset+DIM*1+YY] += fiy1;
 621         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 622         tx                         += fix1;
 623         ty                         += fiy1;
 624         tz                         += fiz1;
 625         f[i_coord_offset+DIM*2+XX] += fix2;
 626         f[i_coord_offset+DIM*2+YY] += fiy2;
 627         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 628         tx                         += fix2;
 629         ty                         += fiy2;
 630         tz                         += fiz2;
 631         f[i_coord_offset+DIM*3+XX] += fix3;
 632         f[i_coord_offset+DIM*3+YY] += fiy3;
 633         f[i_coord_offset+DIM*3+ZZ] += fiz3;
 634         tx                         += fix3;
 635         ty                         += fiy3;
 636         tz                         += fiz3;
 637         fshift[i_shift_offset+XX]  += tx;
 638         fshift[i_shift_offset+YY]  += ty;
 639         fshift[i_shift_offset+ZZ]  += tz;
 640
 641         ggid                        = gid[iidx];
 642         /* Update potential energies */
 643         kernel_data->energygrp_elec[ggid] += velecsum;
 644         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 645
 646         /* Increment number of inner iterations */
 647         inneriter                  += j_index_end - j_index_start;
 648
 649         /* Outer loop uses 41 flops */
 650     }
 651
 652     /* Increment number of outer iterations */
 653     outeriter        += nri;
 654
 655     /* Update outer/inner flops */
 656
 657     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*41 + inneriter*371);
 658 }
 659 /*
 660  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwBhamSh_GeomW4W4_F_c
 661  * Electrostatics interaction: ReactionField
 662  * VdW interaction:            Buckingham
 663  * Geometry:                   Water4-Water4
 664  * Calculate force/pot:        Force
 665  */
 666 void
 667 nb_kernel_ElecRFCut_VdwBhamSh_GeomW4W4_F_c
 668                     (t_nblist                    * gmx_restrict       nlist,
 669                      rvec                        * gmx_restrict          xx,
 670                      rvec                        * gmx_restrict          ff,
 671                      t_forcerec                  * gmx_restrict          fr,
 672                      t_mdatoms                   * gmx_restrict     mdatoms,
 673                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 674                      t_nrnb                      * gmx_restrict        nrnb)
 675 {
 676     int              i_shift_offset,i_coord_offset,j_coord_offset;
 677     int              j_index_start,j_index_end;
 678     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 679     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 680     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 681     real             *shiftvec,*fshift,*x,*f;
 682     int              vdwioffset0;
 683     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 684     int              vdwioffset1;
 685     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 686     int              vdwioffset2;
 687     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 688     int              vdwioffset3;
 689     real             ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 690     int              vdwjidx0;
 691     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 692     int              vdwjidx1;
 693     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
 694     int              vdwjidx2;
 695     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
 696     int              vdwjidx3;
 697     real             jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
 698     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 699     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
 700     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
 701     real             dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13,cexp1_13,cexp2_13;
 702     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
 703     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
 704     real             dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23,cexp1_23,cexp2_23;
 705     real             dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31,cexp1_31,cexp2_31;
 706     real             dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32,cexp1_32,cexp2_32;
 707     real             dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33,cexp1_33,cexp2_33;
 708     real             velec,felec,velecsum,facel,crf,krf,krf2;
 709     real             *charge;
 710     int              nvdwtype;
 711     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 712     int              *vdwtype;
 713     real             *vdwparam;
 714
 715     x                = xx[0];
 716     f                = ff[0];
 717
 718     nri              = nlist->nri;
 719     iinr             = nlist->iinr;
 720     jindex           = nlist->jindex;
 721     jjnr             = nlist->jjnr;
 722     shiftidx         = nlist->shift;
 723     gid              = nlist->gid;
 724     shiftvec         = fr->shift_vec[0];
 725     fshift           = fr->fshift[0];
 726     facel            = fr->epsfac;
 727     charge           = mdatoms->chargeA;
 728     krf              = fr->ic->k_rf;
 729     krf2             = krf*2.0;
 730     crf              = fr->ic->c_rf;
 731     nvdwtype         = fr->ntype;
 732     vdwparam         = fr->nbfp;
 733     vdwtype          = mdatoms->typeA;
 734
 735     /* Setup water-specific parameters */
 736     inr              = nlist->iinr[0];
 737     iq1              = facel*charge[inr+1];
 738     iq2              = facel*charge[inr+2];
 739     iq3              = facel*charge[inr+3];
 740     vdwioffset0      = 3*nvdwtype*vdwtype[inr+0];
 741
 742     jq1              = charge[inr+1];
 743     jq2              = charge[inr+2];
 744     jq3              = charge[inr+3];
 745     vdwjidx0         = 3*vdwtype[inr+0];
 746     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 747     cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 748     cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 749     qq11             = iq1*jq1;
 750     qq12             = iq1*jq2;
 751     qq13             = iq1*jq3;
 752     qq21             = iq2*jq1;
 753     qq22             = iq2*jq2;
 754     qq23             = iq2*jq3;
 755     qq31             = iq3*jq1;
 756     qq32             = iq3*jq2;
 757     qq33             = iq3*jq3;
 758
 759     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 760     rcutoff          = fr->rcoulomb;
 761     rcutoff2         = rcutoff*rcutoff;
 762
 763     sh_vdw_invrcut6  = fr->ic->sh_invrc6;
 764     rvdw             = fr->rvdw;
 765
 766     outeriter        = 0;
 767     inneriter        = 0;
 768
 769     /* Start outer loop over neighborlists */
 770     for(iidx=0; iidx<nri; iidx++)
 771     {
 772         /* Load shift vector for this list */
 773         i_shift_offset   = DIM*shiftidx[iidx];
 774         shX              = shiftvec[i_shift_offset+XX];
 775         shY              = shiftvec[i_shift_offset+YY];
 776         shZ              = shiftvec[i_shift_offset+ZZ];
 777
 778         /* Load limits for loop over neighbors */
 779         j_index_start    = jindex[iidx];
 780         j_index_end      = jindex[iidx+1];
 781
 782         /* Get outer coordinate index */
 783         inr              = iinr[iidx];
 784         i_coord_offset   = DIM*inr;
 785
 786         /* Load i particle coords and add shift vector */
 787         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 788         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 789         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 790         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 791         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 792         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 793         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 794         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 795         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 796         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 797         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 798         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 799
 800         fix0             = 0.0;
 801         fiy0             = 0.0;
 802         fiz0             = 0.0;
 803         fix1             = 0.0;
 804         fiy1             = 0.0;
 805         fiz1             = 0.0;
 806         fix2             = 0.0;
 807         fiy2             = 0.0;
 808         fiz2             = 0.0;
 809         fix3             = 0.0;
 810         fiy3             = 0.0;
 811         fiz3             = 0.0;
 812
 813         /* Start inner kernel loop */
 814         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 815         {
 816             /* Get j neighbor index, and coordinate index */
 817             jnr              = jjnr[jidx];
 818             j_coord_offset   = DIM*jnr;
 819
 820             /* load j atom coordinates */
 821             jx0              = x[j_coord_offset+DIM*0+XX];
 822             jy0              = x[j_coord_offset+DIM*0+YY];
 823             jz0              = x[j_coord_offset+DIM*0+ZZ];
 824             jx1              = x[j_coord_offset+DIM*1+XX];
 825             jy1              = x[j_coord_offset+DIM*1+YY];
 826             jz1              = x[j_coord_offset+DIM*1+ZZ];
 827             jx2              = x[j_coord_offset+DIM*2+XX];
 828             jy2              = x[j_coord_offset+DIM*2+YY];
 829             jz2              = x[j_coord_offset+DIM*2+ZZ];
 830             jx3              = x[j_coord_offset+DIM*3+XX];
 831             jy3              = x[j_coord_offset+DIM*3+YY];
 832             jz3              = x[j_coord_offset+DIM*3+ZZ];
 833
 834             /* Calculate displacement vector */
 835             dx00             = ix0 - jx0;
 836             dy00             = iy0 - jy0;
 837             dz00             = iz0 - jz0;
 838             dx11             = ix1 - jx1;
 839             dy11             = iy1 - jy1;
 840             dz11             = iz1 - jz1;
 841             dx12             = ix1 - jx2;
 842             dy12             = iy1 - jy2;
 843             dz12             = iz1 - jz2;
 844             dx13             = ix1 - jx3;
 845             dy13             = iy1 - jy3;
 846             dz13             = iz1 - jz3;
 847             dx21             = ix2 - jx1;
 848             dy21             = iy2 - jy1;
 849             dz21             = iz2 - jz1;
 850             dx22             = ix2 - jx2;
 851             dy22             = iy2 - jy2;
 852             dz22             = iz2 - jz2;
 853             dx23             = ix2 - jx3;
 854             dy23             = iy2 - jy3;
 855             dz23             = iz2 - jz3;
 856             dx31             = ix3 - jx1;
 857             dy31             = iy3 - jy1;
 858             dz31             = iz3 - jz1;
 859             dx32             = ix3 - jx2;
 860             dy32             = iy3 - jy2;
 861             dz32             = iz3 - jz2;
 862             dx33             = ix3 - jx3;
 863             dy33             = iy3 - jy3;
 864             dz33             = iz3 - jz3;
 865
 866             /* Calculate squared distance and things based on it */
 867             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 868             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 869             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 870             rsq13            = dx13*dx13+dy13*dy13+dz13*dz13;
 871             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 872             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 873             rsq23            = dx23*dx23+dy23*dy23+dz23*dz23;
 874             rsq31            = dx31*dx31+dy31*dy31+dz31*dz31;
 875             rsq32            = dx32*dx32+dy32*dy32+dz32*dz32;
 876             rsq33            = dx33*dx33+dy33*dy33+dz33*dz33;
 877
 878             rinv00           = gmx_invsqrt(rsq00);
 879             rinv11           = gmx_invsqrt(rsq11);
 880             rinv12           = gmx_invsqrt(rsq12);
 881             rinv13           = gmx_invsqrt(rsq13);
 882             rinv21           = gmx_invsqrt(rsq21);
 883             rinv22           = gmx_invsqrt(rsq22);
 884             rinv23           = gmx_invsqrt(rsq23);
 885             rinv31           = gmx_invsqrt(rsq31);
 886             rinv32           = gmx_invsqrt(rsq32);
 887             rinv33           = gmx_invsqrt(rsq33);
 888
 889             rinvsq00         = rinv00*rinv00;
 890             rinvsq11         = rinv11*rinv11;
 891             rinvsq12         = rinv12*rinv12;
 892             rinvsq13         = rinv13*rinv13;
 893             rinvsq21         = rinv21*rinv21;
 894             rinvsq22         = rinv22*rinv22;
 895             rinvsq23         = rinv23*rinv23;
 896             rinvsq31         = rinv31*rinv31;
 897             rinvsq32         = rinv32*rinv32;
 898             rinvsq33         = rinv33*rinv33;
 899
 900             /**************************
 901              * CALCULATE INTERACTIONS *
 902              **************************/
 903
 904             if (rsq00<rcutoff2)
 905             {
 906
 907             r00              = rsq00*rinv00;
 908
 909             /* BUCKINGHAM DISPERSION/REPULSION */
 910             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 911             vvdw6            = c6_00*rinvsix;
 912             br               = cexp2_00*r00;
 913             vvdwexp          = cexp1_00*exp(-br);
 914             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 915
 916             fscal            = fvdw;
 917
 918             /* Calculate temporary vectorial force */
 919             tx               = fscal*dx00;
 920             ty               = fscal*dy00;
 921             tz               = fscal*dz00;
 922
 923             /* Update vectorial force */
 924             fix0            += tx;
 925             fiy0            += ty;
 926             fiz0            += tz;
 927             f[j_coord_offset+DIM*0+XX] -= tx;
 928             f[j_coord_offset+DIM*0+YY] -= ty;
 929             f[j_coord_offset+DIM*0+ZZ] -= tz;
 930
 931             }
 932
 933             /**************************
 934              * CALCULATE INTERACTIONS *
 935              **************************/
 936
 937             if (rsq11<rcutoff2)
 938             {
 939
 940             /* REACTION-FIELD ELECTROSTATICS */
 941             felec            = qq11*(rinv11*rinvsq11-krf2);
 942
 943             fscal            = felec;
 944
 945             /* Calculate temporary vectorial force */
 946             tx               = fscal*dx11;
 947             ty               = fscal*dy11;
 948             tz               = fscal*dz11;
 949
 950             /* Update vectorial force */
 951             fix1            += tx;
 952             fiy1            += ty;
 953             fiz1            += tz;
 954             f[j_coord_offset+DIM*1+XX] -= tx;
 955             f[j_coord_offset+DIM*1+YY] -= ty;
 956             f[j_coord_offset+DIM*1+ZZ] -= tz;
 957
 958             }
 959
 960             /**************************
 961              * CALCULATE INTERACTIONS *
 962              **************************/
 963
 964             if (rsq12<rcutoff2)
 965             {
 966
 967             /* REACTION-FIELD ELECTROSTATICS */
 968             felec            = qq12*(rinv12*rinvsq12-krf2);
 969
 970             fscal            = felec;
 971
 972             /* Calculate temporary vectorial force */
 973             tx               = fscal*dx12;
 974             ty               = fscal*dy12;
 975             tz               = fscal*dz12;
 976
 977             /* Update vectorial force */
 978             fix1            += tx;
 979             fiy1            += ty;
 980             fiz1            += tz;
 981             f[j_coord_offset+DIM*2+XX] -= tx;
 982             f[j_coord_offset+DIM*2+YY] -= ty;
 983             f[j_coord_offset+DIM*2+ZZ] -= tz;
 984
 985             }
 986
 987             /**************************
 988              * CALCULATE INTERACTIONS *
 989              **************************/
 990
 991             if (rsq13<rcutoff2)
 992             {
 993
 994             /* REACTION-FIELD ELECTROSTATICS */
 995             felec            = qq13*(rinv13*rinvsq13-krf2);
 996
 997             fscal            = felec;
 998
 999             /* Calculate temporary vectorial force */
1000             tx               = fscal*dx13;
1001             ty               = fscal*dy13;
1002             tz               = fscal*dz13;
1003
1004             /* Update vectorial force */
1005             fix1            += tx;
1006             fiy1            += ty;
1007             fiz1            += tz;
1008             f[j_coord_offset+DIM*3+XX] -= tx;
1009             f[j_coord_offset+DIM*3+YY] -= ty;
1010             f[j_coord_offset+DIM*3+ZZ] -= tz;
1011
1012             }
1013
1014             /**************************
1015              * CALCULATE INTERACTIONS *
1016              **************************/
1017
1018             if (rsq21<rcutoff2)
1019             {
1020
1021             /* REACTION-FIELD ELECTROSTATICS */
1022             felec            = qq21*(rinv21*rinvsq21-krf2);
1023
1024             fscal            = felec;
1025
1026             /* Calculate temporary vectorial force */
1027             tx               = fscal*dx21;
1028             ty               = fscal*dy21;
1029             tz               = fscal*dz21;
1030
1031             /* Update vectorial force */
1032             fix2            += tx;
1033             fiy2            += ty;
1034             fiz2            += tz;
1035             f[j_coord_offset+DIM*1+XX] -= tx;
1036             f[j_coord_offset+DIM*1+YY] -= ty;
1037             f[j_coord_offset+DIM*1+ZZ] -= tz;
1038
1039             }
1040
1041             /**************************
1042              * CALCULATE INTERACTIONS *
1043              **************************/
1044
1045             if (rsq22<rcutoff2)
1046             {
1047
1048             /* REACTION-FIELD ELECTROSTATICS */
1049             felec            = qq22*(rinv22*rinvsq22-krf2);
1050
1051             fscal            = felec;
1052
1053             /* Calculate temporary vectorial force */
1054             tx               = fscal*dx22;
1055             ty               = fscal*dy22;
1056             tz               = fscal*dz22;
1057
1058             /* Update vectorial force */
1059             fix2            += tx;
1060             fiy2            += ty;
1061             fiz2            += tz;
1062             f[j_coord_offset+DIM*2+XX] -= tx;
1063             f[j_coord_offset+DIM*2+YY] -= ty;
1064             f[j_coord_offset+DIM*2+ZZ] -= tz;
1065
1066             }
1067
1068             /**************************
1069              * CALCULATE INTERACTIONS *
1070              **************************/
1071
1072             if (rsq23<rcutoff2)
1073             {
1074
1075             /* REACTION-FIELD ELECTROSTATICS */
1076             felec            = qq23*(rinv23*rinvsq23-krf2);
1077
1078             fscal            = felec;
1079
1080             /* Calculate temporary vectorial force */
1081             tx               = fscal*dx23;
1082             ty               = fscal*dy23;
1083             tz               = fscal*dz23;
1084
1085             /* Update vectorial force */
1086             fix2            += tx;
1087             fiy2            += ty;
1088             fiz2            += tz;
1089             f[j_coord_offset+DIM*3+XX] -= tx;
1090             f[j_coord_offset+DIM*3+YY] -= ty;
1091             f[j_coord_offset+DIM*3+ZZ] -= tz;
1092
1093             }
1094
1095             /**************************
1096              * CALCULATE INTERACTIONS *
1097              **************************/
1098
1099             if (rsq31<rcutoff2)
1100             {
1101
1102             /* REACTION-FIELD ELECTROSTATICS */
1103             felec            = qq31*(rinv31*rinvsq31-krf2);
1104
1105             fscal            = felec;
1106
1107             /* Calculate temporary vectorial force */
1108             tx               = fscal*dx31;
1109             ty               = fscal*dy31;
1110             tz               = fscal*dz31;
1111
1112             /* Update vectorial force */
1113             fix3            += tx;
1114             fiy3            += ty;
1115             fiz3            += tz;
1116             f[j_coord_offset+DIM*1+XX] -= tx;
1117             f[j_coord_offset+DIM*1+YY] -= ty;
1118             f[j_coord_offset+DIM*1+ZZ] -= tz;
1119
1120             }
1121
1122             /**************************
1123              * CALCULATE INTERACTIONS *
1124              **************************/
1125
1126             if (rsq32<rcutoff2)
1127             {
1128
1129             /* REACTION-FIELD ELECTROSTATICS */
1130             felec            = qq32*(rinv32*rinvsq32-krf2);
1131
1132             fscal            = felec;
1133
1134             /* Calculate temporary vectorial force */
1135             tx               = fscal*dx32;
1136             ty               = fscal*dy32;
1137             tz               = fscal*dz32;
1138
1139             /* Update vectorial force */
1140             fix3            += tx;
1141             fiy3            += ty;
1142             fiz3            += tz;
1143             f[j_coord_offset+DIM*2+XX] -= tx;
1144             f[j_coord_offset+DIM*2+YY] -= ty;
1145             f[j_coord_offset+DIM*2+ZZ] -= tz;
1146
1147             }
1148
1149             /**************************
1150              * CALCULATE INTERACTIONS *
1151              **************************/
1152
1153             if (rsq33<rcutoff2)
1154             {
1155
1156             /* REACTION-FIELD ELECTROSTATICS */
1157             felec            = qq33*(rinv33*rinvsq33-krf2);
1158
1159             fscal            = felec;
1160
1161             /* Calculate temporary vectorial force */
1162             tx               = fscal*dx33;
1163             ty               = fscal*dy33;
1164             tz               = fscal*dz33;
1165
1166             /* Update vectorial force */
1167             fix3            += tx;
1168             fiy3            += ty;
1169             fiz3            += tz;
1170             f[j_coord_offset+DIM*3+XX] -= tx;
1171             f[j_coord_offset+DIM*3+YY] -= ty;
1172             f[j_coord_offset+DIM*3+ZZ] -= tz;
1173
1174             }
1175
1176             /* Inner loop uses 292 flops */
1177         }
1178         /* End of innermost loop */
1179
1180         tx = ty = tz = 0;
1181         f[i_coord_offset+DIM*0+XX] += fix0;
1182         f[i_coord_offset+DIM*0+YY] += fiy0;
1183         f[i_coord_offset+DIM*0+ZZ] += fiz0;
1184         tx                         += fix0;
1185         ty                         += fiy0;
1186         tz                         += fiz0;
1187         f[i_coord_offset+DIM*1+XX] += fix1;
1188         f[i_coord_offset+DIM*1+YY] += fiy1;
1189         f[i_coord_offset+DIM*1+ZZ] += fiz1;
1190         tx                         += fix1;
1191         ty                         += fiy1;
1192         tz                         += fiz1;
1193         f[i_coord_offset+DIM*2+XX] += fix2;
1194         f[i_coord_offset+DIM*2+YY] += fiy2;
1195         f[i_coord_offset+DIM*2+ZZ] += fiz2;
1196         tx                         += fix2;
1197         ty                         += fiy2;
1198         tz                         += fiz2;
1199         f[i_coord_offset+DIM*3+XX] += fix3;
1200         f[i_coord_offset+DIM*3+YY] += fiy3;
1201         f[i_coord_offset+DIM*3+ZZ] += fiz3;
1202         tx                         += fix3;
1203         ty                         += fiy3;
1204         tz                         += fiz3;
1205         fshift[i_shift_offset+XX]  += tx;
1206         fshift[i_shift_offset+YY]  += ty;
1207         fshift[i_shift_offset+ZZ]  += tz;
1208
1209         /* Increment number of inner iterations */
1210         inneriter                  += j_index_end - j_index_start;
1211
1212         /* Outer loop uses 39 flops */
1213     }
1214
1215     /* Increment number of outer iterations */
1216     outeriter        += nri;
1217
1218     /* Update outer/inner flops */
1219
1220     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*39 + inneriter*292);
1221 }