src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecRFCut_VdwLJSh_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 "types/simple.h"
  44 #include "gromacs/math/vec.h"
  45 #include "nrnb.h"
  46
  47 /*
  48  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwLJSh_GeomW4W4_VF_c
  49  * Electrostatics interaction: ReactionField
  50  * VdW interaction:            LennardJones
  51  * Geometry:                   Water4-Water4
  52  * Calculate force/pot:        PotentialAndForce
  53  */
  54 void
  55 nb_kernel_ElecRFCut_VdwLJSh_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      = 2*nvdwtype*vdwtype[inr+0];
 129
 130     jq1              = charge[inr+1];
 131     jq2              = charge[inr+2];
 132     jq3              = charge[inr+3];
 133     vdwjidx0         = 2*vdwtype[inr+0];
 134     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 135     c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 136     qq11             = iq1*jq1;
 137     qq12             = iq1*jq2;
 138     qq13             = iq1*jq3;
 139     qq21             = iq2*jq1;
 140     qq22             = iq2*jq2;
 141     qq23             = iq2*jq3;
 142     qq31             = iq3*jq1;
 143     qq32             = iq3*jq2;
 144     qq33             = iq3*jq3;
 145
 146     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 147     rcutoff          = fr->rcoulomb;
 148     rcutoff2         = rcutoff*rcutoff;
 149
 150     sh_vdw_invrcut6  = fr->ic->sh_invrc6;
 151     rvdw             = fr->rvdw;
 152
 153     outeriter        = 0;
 154     inneriter        = 0;
 155
 156     /* Start outer loop over neighborlists */
 157     for(iidx=0; iidx<nri; iidx++)
 158     {
 159         /* Load shift vector for this list */
 160         i_shift_offset   = DIM*shiftidx[iidx];
 161         shX              = shiftvec[i_shift_offset+XX];
 162         shY              = shiftvec[i_shift_offset+YY];
 163         shZ              = shiftvec[i_shift_offset+ZZ];
 164
 165         /* Load limits for loop over neighbors */
 166         j_index_start    = jindex[iidx];
 167         j_index_end      = jindex[iidx+1];
 168
 169         /* Get outer coordinate index */
 170         inr              = iinr[iidx];
 171         i_coord_offset   = DIM*inr;
 172
 173         /* Load i particle coords and add shift vector */
 174         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 175         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 176         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 177         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 178         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 179         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 180         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 181         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 182         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 183         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 184         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 185         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 186
 187         fix0             = 0.0;
 188         fiy0             = 0.0;
 189         fiz0             = 0.0;
 190         fix1             = 0.0;
 191         fiy1             = 0.0;
 192         fiz1             = 0.0;
 193         fix2             = 0.0;
 194         fiy2             = 0.0;
 195         fiz2             = 0.0;
 196         fix3             = 0.0;
 197         fiy3             = 0.0;
 198         fiz3             = 0.0;
 199
 200         /* Reset potential sums */
 201         velecsum         = 0.0;
 202         vvdwsum          = 0.0;
 203
 204         /* Start inner kernel loop */
 205         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 206         {
 207             /* Get j neighbor index, and coordinate index */
 208             jnr              = jjnr[jidx];
 209             j_coord_offset   = DIM*jnr;
 210
 211             /* load j atom coordinates */
 212             jx0              = x[j_coord_offset+DIM*0+XX];
 213             jy0              = x[j_coord_offset+DIM*0+YY];
 214             jz0              = x[j_coord_offset+DIM*0+ZZ];
 215             jx1              = x[j_coord_offset+DIM*1+XX];
 216             jy1              = x[j_coord_offset+DIM*1+YY];
 217             jz1              = x[j_coord_offset+DIM*1+ZZ];
 218             jx2              = x[j_coord_offset+DIM*2+XX];
 219             jy2              = x[j_coord_offset+DIM*2+YY];
 220             jz2              = x[j_coord_offset+DIM*2+ZZ];
 221             jx3              = x[j_coord_offset+DIM*3+XX];
 222             jy3              = x[j_coord_offset+DIM*3+YY];
 223             jz3              = x[j_coord_offset+DIM*3+ZZ];
 224
 225             /* Calculate displacement vector */
 226             dx00             = ix0 - jx0;
 227             dy00             = iy0 - jy0;
 228             dz00             = iz0 - jz0;
 229             dx11             = ix1 - jx1;
 230             dy11             = iy1 - jy1;
 231             dz11             = iz1 - jz1;
 232             dx12             = ix1 - jx2;
 233             dy12             = iy1 - jy2;
 234             dz12             = iz1 - jz2;
 235             dx13             = ix1 - jx3;
 236             dy13             = iy1 - jy3;
 237             dz13             = iz1 - jz3;
 238             dx21             = ix2 - jx1;
 239             dy21             = iy2 - jy1;
 240             dz21             = iz2 - jz1;
 241             dx22             = ix2 - jx2;
 242             dy22             = iy2 - jy2;
 243             dz22             = iz2 - jz2;
 244             dx23             = ix2 - jx3;
 245             dy23             = iy2 - jy3;
 246             dz23             = iz2 - jz3;
 247             dx31             = ix3 - jx1;
 248             dy31             = iy3 - jy1;
 249             dz31             = iz3 - jz1;
 250             dx32             = ix3 - jx2;
 251             dy32             = iy3 - jy2;
 252             dz32             = iz3 - jz2;
 253             dx33             = ix3 - jx3;
 254             dy33             = iy3 - jy3;
 255             dz33             = iz3 - jz3;
 256
 257             /* Calculate squared distance and things based on it */
 258             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 259             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 260             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 261             rsq13            = dx13*dx13+dy13*dy13+dz13*dz13;
 262             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 263             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 264             rsq23            = dx23*dx23+dy23*dy23+dz23*dz23;
 265             rsq31            = dx31*dx31+dy31*dy31+dz31*dz31;
 266             rsq32            = dx32*dx32+dy32*dy32+dz32*dz32;
 267             rsq33            = dx33*dx33+dy33*dy33+dz33*dz33;
 268
 269             rinv11           = gmx_invsqrt(rsq11);
 270             rinv12           = gmx_invsqrt(rsq12);
 271             rinv13           = gmx_invsqrt(rsq13);
 272             rinv21           = gmx_invsqrt(rsq21);
 273             rinv22           = gmx_invsqrt(rsq22);
 274             rinv23           = gmx_invsqrt(rsq23);
 275             rinv31           = gmx_invsqrt(rsq31);
 276             rinv32           = gmx_invsqrt(rsq32);
 277             rinv33           = gmx_invsqrt(rsq33);
 278
 279             rinvsq00         = 1.0/rsq00;
 280             rinvsq11         = rinv11*rinv11;
 281             rinvsq12         = rinv12*rinv12;
 282             rinvsq13         = rinv13*rinv13;
 283             rinvsq21         = rinv21*rinv21;
 284             rinvsq22         = rinv22*rinv22;
 285             rinvsq23         = rinv23*rinv23;
 286             rinvsq31         = rinv31*rinv31;
 287             rinvsq32         = rinv32*rinv32;
 288             rinvsq33         = rinv33*rinv33;
 289
 290             /**************************
 291              * CALCULATE INTERACTIONS *
 292              **************************/
 293
 294             if (rsq00<rcutoff2)
 295             {
 296
 297             /* LENNARD-JONES DISPERSION/REPULSION */
 298
 299             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 300             vvdw6            = c6_00*rinvsix;
 301             vvdw12           = c12_00*rinvsix*rinvsix;
 302             vvdw             = (vvdw12 - c12_00*sh_vdw_invrcut6*sh_vdw_invrcut6)*(1.0/12.0) - (vvdw6 - c6_00*sh_vdw_invrcut6)*(1.0/6.0);
 303             fvdw             = (vvdw12-vvdw6)*rinvsq00;
 304
 305             /* Update potential sums from outer loop */
 306             vvdwsum         += vvdw;
 307
 308             fscal            = fvdw;
 309
 310             /* Calculate temporary vectorial force */
 311             tx               = fscal*dx00;
 312             ty               = fscal*dy00;
 313             tz               = fscal*dz00;
 314
 315             /* Update vectorial force */
 316             fix0            += tx;
 317             fiy0            += ty;
 318             fiz0            += tz;
 319             f[j_coord_offset+DIM*0+XX] -= tx;
 320             f[j_coord_offset+DIM*0+YY] -= ty;
 321             f[j_coord_offset+DIM*0+ZZ] -= tz;
 322
 323             }
 324
 325             /**************************
 326              * CALCULATE INTERACTIONS *
 327              **************************/
 328
 329             if (rsq11<rcutoff2)
 330             {
 331
 332             /* REACTION-FIELD ELECTROSTATICS */
 333             velec            = qq11*(rinv11+krf*rsq11-crf);
 334             felec            = qq11*(rinv11*rinvsq11-krf2);
 335
 336             /* Update potential sums from outer loop */
 337             velecsum        += velec;
 338
 339             fscal            = felec;
 340
 341             /* Calculate temporary vectorial force */
 342             tx               = fscal*dx11;
 343             ty               = fscal*dy11;
 344             tz               = fscal*dz11;
 345
 346             /* Update vectorial force */
 347             fix1            += tx;
 348             fiy1            += ty;
 349             fiz1            += tz;
 350             f[j_coord_offset+DIM*1+XX] -= tx;
 351             f[j_coord_offset+DIM*1+YY] -= ty;
 352             f[j_coord_offset+DIM*1+ZZ] -= tz;
 353
 354             }
 355
 356             /**************************
 357              * CALCULATE INTERACTIONS *
 358              **************************/
 359
 360             if (rsq12<rcutoff2)
 361             {
 362
 363             /* REACTION-FIELD ELECTROSTATICS */
 364             velec            = qq12*(rinv12+krf*rsq12-crf);
 365             felec            = qq12*(rinv12*rinvsq12-krf2);
 366
 367             /* Update potential sums from outer loop */
 368             velecsum        += velec;
 369
 370             fscal            = felec;
 371
 372             /* Calculate temporary vectorial force */
 373             tx               = fscal*dx12;
 374             ty               = fscal*dy12;
 375             tz               = fscal*dz12;
 376
 377             /* Update vectorial force */
 378             fix1            += tx;
 379             fiy1            += ty;
 380             fiz1            += tz;
 381             f[j_coord_offset+DIM*2+XX] -= tx;
 382             f[j_coord_offset+DIM*2+YY] -= ty;
 383             f[j_coord_offset+DIM*2+ZZ] -= tz;
 384
 385             }
 386
 387             /**************************
 388              * CALCULATE INTERACTIONS *
 389              **************************/
 390
 391             if (rsq13<rcutoff2)
 392             {
 393
 394             /* REACTION-FIELD ELECTROSTATICS */
 395             velec            = qq13*(rinv13+krf*rsq13-crf);
 396             felec            = qq13*(rinv13*rinvsq13-krf2);
 397
 398             /* Update potential sums from outer loop */
 399             velecsum        += velec;
 400
 401             fscal            = felec;
 402
 403             /* Calculate temporary vectorial force */
 404             tx               = fscal*dx13;
 405             ty               = fscal*dy13;
 406             tz               = fscal*dz13;
 407
 408             /* Update vectorial force */
 409             fix1            += tx;
 410             fiy1            += ty;
 411             fiz1            += tz;
 412             f[j_coord_offset+DIM*3+XX] -= tx;
 413             f[j_coord_offset+DIM*3+YY] -= ty;
 414             f[j_coord_offset+DIM*3+ZZ] -= tz;
 415
 416             }
 417
 418             /**************************
 419              * CALCULATE INTERACTIONS *
 420              **************************/
 421
 422             if (rsq21<rcutoff2)
 423             {
 424
 425             /* REACTION-FIELD ELECTROSTATICS */
 426             velec            = qq21*(rinv21+krf*rsq21-crf);
 427             felec            = qq21*(rinv21*rinvsq21-krf2);
 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
 449             /**************************
 450              * CALCULATE INTERACTIONS *
 451              **************************/
 452
 453             if (rsq22<rcutoff2)
 454             {
 455
 456             /* REACTION-FIELD ELECTROSTATICS */
 457             velec            = qq22*(rinv22+krf*rsq22-crf);
 458             felec            = qq22*(rinv22*rinvsq22-krf2);
 459
 460             /* Update potential sums from outer loop */
 461             velecsum        += velec;
 462
 463             fscal            = felec;
 464
 465             /* Calculate temporary vectorial force */
 466             tx               = fscal*dx22;
 467             ty               = fscal*dy22;
 468             tz               = fscal*dz22;
 469
 470             /* Update vectorial force */
 471             fix2            += tx;
 472             fiy2            += ty;
 473             fiz2            += tz;
 474             f[j_coord_offset+DIM*2+XX] -= tx;
 475             f[j_coord_offset+DIM*2+YY] -= ty;
 476             f[j_coord_offset+DIM*2+ZZ] -= tz;
 477
 478             }
 479
 480             /**************************
 481              * CALCULATE INTERACTIONS *
 482              **************************/
 483
 484             if (rsq23<rcutoff2)
 485             {
 486
 487             /* REACTION-FIELD ELECTROSTATICS */
 488             velec            = qq23*(rinv23+krf*rsq23-crf);
 489             felec            = qq23*(rinv23*rinvsq23-krf2);
 490
 491             /* Update potential sums from outer loop */
 492             velecsum        += velec;
 493
 494             fscal            = felec;
 495
 496             /* Calculate temporary vectorial force */
 497             tx               = fscal*dx23;
 498             ty               = fscal*dy23;
 499             tz               = fscal*dz23;
 500
 501             /* Update vectorial force */
 502             fix2            += tx;
 503             fiy2            += ty;
 504             fiz2            += tz;
 505             f[j_coord_offset+DIM*3+XX] -= tx;
 506             f[j_coord_offset+DIM*3+YY] -= ty;
 507             f[j_coord_offset+DIM*3+ZZ] -= tz;
 508
 509             }
 510
 511             /**************************
 512              * CALCULATE INTERACTIONS *
 513              **************************/
 514
 515             if (rsq31<rcutoff2)
 516             {
 517
 518             /* REACTION-FIELD ELECTROSTATICS */
 519             velec            = qq31*(rinv31+krf*rsq31-crf);
 520             felec            = qq31*(rinv31*rinvsq31-krf2);
 521
 522             /* Update potential sums from outer loop */
 523             velecsum        += velec;
 524
 525             fscal            = felec;
 526
 527             /* Calculate temporary vectorial force */
 528             tx               = fscal*dx31;
 529             ty               = fscal*dy31;
 530             tz               = fscal*dz31;
 531
 532             /* Update vectorial force */
 533             fix3            += tx;
 534             fiy3            += ty;
 535             fiz3            += tz;
 536             f[j_coord_offset+DIM*1+XX] -= tx;
 537             f[j_coord_offset+DIM*1+YY] -= ty;
 538             f[j_coord_offset+DIM*1+ZZ] -= tz;
 539
 540             }
 541
 542             /**************************
 543              * CALCULATE INTERACTIONS *
 544              **************************/
 545
 546             if (rsq32<rcutoff2)
 547             {
 548
 549             /* REACTION-FIELD ELECTROSTATICS */
 550             velec            = qq32*(rinv32+krf*rsq32-crf);
 551             felec            = qq32*(rinv32*rinvsq32-krf2);
 552
 553             /* Update potential sums from outer loop */
 554             velecsum        += velec;
 555
 556             fscal            = felec;
 557
 558             /* Calculate temporary vectorial force */
 559             tx               = fscal*dx32;
 560             ty               = fscal*dy32;
 561             tz               = fscal*dz32;
 562
 563             /* Update vectorial force */
 564             fix3            += tx;
 565             fiy3            += ty;
 566             fiz3            += tz;
 567             f[j_coord_offset+DIM*2+XX] -= tx;
 568             f[j_coord_offset+DIM*2+YY] -= ty;
 569             f[j_coord_offset+DIM*2+ZZ] -= tz;
 570
 571             }
 572
 573             /**************************
 574              * CALCULATE INTERACTIONS *
 575              **************************/
 576
 577             if (rsq33<rcutoff2)
 578             {
 579
 580             /* REACTION-FIELD ELECTROSTATICS */
 581             velec            = qq33*(rinv33+krf*rsq33-crf);
 582             felec            = qq33*(rinv33*rinvsq33-krf2);
 583
 584             /* Update potential sums from outer loop */
 585             velecsum        += velec;
 586
 587             fscal            = felec;
 588
 589             /* Calculate temporary vectorial force */
 590             tx               = fscal*dx33;
 591             ty               = fscal*dy33;
 592             tz               = fscal*dz33;
 593
 594             /* Update vectorial force */
 595             fix3            += tx;
 596             fiy3            += ty;
 597             fiz3            += tz;
 598             f[j_coord_offset+DIM*3+XX] -= tx;
 599             f[j_coord_offset+DIM*3+YY] -= ty;
 600             f[j_coord_offset+DIM*3+ZZ] -= tz;
 601
 602             }
 603
 604             /* Inner loop uses 316 flops */
 605         }
 606         /* End of innermost loop */
 607
 608         tx = ty = tz = 0;
 609         f[i_coord_offset+DIM*0+XX] += fix0;
 610         f[i_coord_offset+DIM*0+YY] += fiy0;
 611         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 612         tx                         += fix0;
 613         ty                         += fiy0;
 614         tz                         += fiz0;
 615         f[i_coord_offset+DIM*1+XX] += fix1;
 616         f[i_coord_offset+DIM*1+YY] += fiy1;
 617         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 618         tx                         += fix1;
 619         ty                         += fiy1;
 620         tz                         += fiz1;
 621         f[i_coord_offset+DIM*2+XX] += fix2;
 622         f[i_coord_offset+DIM*2+YY] += fiy2;
 623         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 624         tx                         += fix2;
 625         ty                         += fiy2;
 626         tz                         += fiz2;
 627         f[i_coord_offset+DIM*3+XX] += fix3;
 628         f[i_coord_offset+DIM*3+YY] += fiy3;
 629         f[i_coord_offset+DIM*3+ZZ] += fiz3;
 630         tx                         += fix3;
 631         ty                         += fiy3;
 632         tz                         += fiz3;
 633         fshift[i_shift_offset+XX]  += tx;
 634         fshift[i_shift_offset+YY]  += ty;
 635         fshift[i_shift_offset+ZZ]  += tz;
 636
 637         ggid                        = gid[iidx];
 638         /* Update potential energies */
 639         kernel_data->energygrp_elec[ggid] += velecsum;
 640         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 641
 642         /* Increment number of inner iterations */
 643         inneriter                  += j_index_end - j_index_start;
 644
 645         /* Outer loop uses 41 flops */
 646     }
 647
 648     /* Increment number of outer iterations */
 649     outeriter        += nri;
 650
 651     /* Update outer/inner flops */
 652
 653     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*41 + inneriter*316);
 654 }
 655 /*
 656  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwLJSh_GeomW4W4_F_c
 657  * Electrostatics interaction: ReactionField
 658  * VdW interaction:            LennardJones
 659  * Geometry:                   Water4-Water4
 660  * Calculate force/pot:        Force
 661  */
 662 void
 663 nb_kernel_ElecRFCut_VdwLJSh_GeomW4W4_F_c
 664                     (t_nblist                    * gmx_restrict       nlist,
 665                      rvec                        * gmx_restrict          xx,
 666                      rvec                        * gmx_restrict          ff,
 667                      t_forcerec                  * gmx_restrict          fr,
 668                      t_mdatoms                   * gmx_restrict     mdatoms,
 669                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 670                      t_nrnb                      * gmx_restrict        nrnb)
 671 {
 672     int              i_shift_offset,i_coord_offset,j_coord_offset;
 673     int              j_index_start,j_index_end;
 674     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 675     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 676     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 677     real             *shiftvec,*fshift,*x,*f;
 678     int              vdwioffset0;
 679     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 680     int              vdwioffset1;
 681     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 682     int              vdwioffset2;
 683     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 684     int              vdwioffset3;
 685     real             ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 686     int              vdwjidx0;
 687     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 688     int              vdwjidx1;
 689     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
 690     int              vdwjidx2;
 691     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
 692     int              vdwjidx3;
 693     real             jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
 694     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 695     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
 696     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
 697     real             dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13,cexp1_13,cexp2_13;
 698     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
 699     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
 700     real             dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23,cexp1_23,cexp2_23;
 701     real             dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31,cexp1_31,cexp2_31;
 702     real             dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32,cexp1_32,cexp2_32;
 703     real             dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33,cexp1_33,cexp2_33;
 704     real             velec,felec,velecsum,facel,crf,krf,krf2;
 705     real             *charge;
 706     int              nvdwtype;
 707     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 708     int              *vdwtype;
 709     real             *vdwparam;
 710
 711     x                = xx[0];
 712     f                = ff[0];
 713
 714     nri              = nlist->nri;
 715     iinr             = nlist->iinr;
 716     jindex           = nlist->jindex;
 717     jjnr             = nlist->jjnr;
 718     shiftidx         = nlist->shift;
 719     gid              = nlist->gid;
 720     shiftvec         = fr->shift_vec[0];
 721     fshift           = fr->fshift[0];
 722     facel            = fr->epsfac;
 723     charge           = mdatoms->chargeA;
 724     krf              = fr->ic->k_rf;
 725     krf2             = krf*2.0;
 726     crf              = fr->ic->c_rf;
 727     nvdwtype         = fr->ntype;
 728     vdwparam         = fr->nbfp;
 729     vdwtype          = mdatoms->typeA;
 730
 731     /* Setup water-specific parameters */
 732     inr              = nlist->iinr[0];
 733     iq1              = facel*charge[inr+1];
 734     iq2              = facel*charge[inr+2];
 735     iq3              = facel*charge[inr+3];
 736     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 737
 738     jq1              = charge[inr+1];
 739     jq2              = charge[inr+2];
 740     jq3              = charge[inr+3];
 741     vdwjidx0         = 2*vdwtype[inr+0];
 742     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 743     c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 744     qq11             = iq1*jq1;
 745     qq12             = iq1*jq2;
 746     qq13             = iq1*jq3;
 747     qq21             = iq2*jq1;
 748     qq22             = iq2*jq2;
 749     qq23             = iq2*jq3;
 750     qq31             = iq3*jq1;
 751     qq32             = iq3*jq2;
 752     qq33             = iq3*jq3;
 753
 754     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 755     rcutoff          = fr->rcoulomb;
 756     rcutoff2         = rcutoff*rcutoff;
 757
 758     sh_vdw_invrcut6  = fr->ic->sh_invrc6;
 759     rvdw             = fr->rvdw;
 760
 761     outeriter        = 0;
 762     inneriter        = 0;
 763
 764     /* Start outer loop over neighborlists */
 765     for(iidx=0; iidx<nri; iidx++)
 766     {
 767         /* Load shift vector for this list */
 768         i_shift_offset   = DIM*shiftidx[iidx];
 769         shX              = shiftvec[i_shift_offset+XX];
 770         shY              = shiftvec[i_shift_offset+YY];
 771         shZ              = shiftvec[i_shift_offset+ZZ];
 772
 773         /* Load limits for loop over neighbors */
 774         j_index_start    = jindex[iidx];
 775         j_index_end      = jindex[iidx+1];
 776
 777         /* Get outer coordinate index */
 778         inr              = iinr[iidx];
 779         i_coord_offset   = DIM*inr;
 780
 781         /* Load i particle coords and add shift vector */
 782         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 783         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 784         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 785         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 786         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 787         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 788         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 789         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 790         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 791         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 792         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 793         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 794
 795         fix0             = 0.0;
 796         fiy0             = 0.0;
 797         fiz0             = 0.0;
 798         fix1             = 0.0;
 799         fiy1             = 0.0;
 800         fiz1             = 0.0;
 801         fix2             = 0.0;
 802         fiy2             = 0.0;
 803         fiz2             = 0.0;
 804         fix3             = 0.0;
 805         fiy3             = 0.0;
 806         fiz3             = 0.0;
 807
 808         /* Start inner kernel loop */
 809         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 810         {
 811             /* Get j neighbor index, and coordinate index */
 812             jnr              = jjnr[jidx];
 813             j_coord_offset   = DIM*jnr;
 814
 815             /* load j atom coordinates */
 816             jx0              = x[j_coord_offset+DIM*0+XX];
 817             jy0              = x[j_coord_offset+DIM*0+YY];
 818             jz0              = x[j_coord_offset+DIM*0+ZZ];
 819             jx1              = x[j_coord_offset+DIM*1+XX];
 820             jy1              = x[j_coord_offset+DIM*1+YY];
 821             jz1              = x[j_coord_offset+DIM*1+ZZ];
 822             jx2              = x[j_coord_offset+DIM*2+XX];
 823             jy2              = x[j_coord_offset+DIM*2+YY];
 824             jz2              = x[j_coord_offset+DIM*2+ZZ];
 825             jx3              = x[j_coord_offset+DIM*3+XX];
 826             jy3              = x[j_coord_offset+DIM*3+YY];
 827             jz3              = x[j_coord_offset+DIM*3+ZZ];
 828
 829             /* Calculate displacement vector */
 830             dx00             = ix0 - jx0;
 831             dy00             = iy0 - jy0;
 832             dz00             = iz0 - jz0;
 833             dx11             = ix1 - jx1;
 834             dy11             = iy1 - jy1;
 835             dz11             = iz1 - jz1;
 836             dx12             = ix1 - jx2;
 837             dy12             = iy1 - jy2;
 838             dz12             = iz1 - jz2;
 839             dx13             = ix1 - jx3;
 840             dy13             = iy1 - jy3;
 841             dz13             = iz1 - jz3;
 842             dx21             = ix2 - jx1;
 843             dy21             = iy2 - jy1;
 844             dz21             = iz2 - jz1;
 845             dx22             = ix2 - jx2;
 846             dy22             = iy2 - jy2;
 847             dz22             = iz2 - jz2;
 848             dx23             = ix2 - jx3;
 849             dy23             = iy2 - jy3;
 850             dz23             = iz2 - jz3;
 851             dx31             = ix3 - jx1;
 852             dy31             = iy3 - jy1;
 853             dz31             = iz3 - jz1;
 854             dx32             = ix3 - jx2;
 855             dy32             = iy3 - jy2;
 856             dz32             = iz3 - jz2;
 857             dx33             = ix3 - jx3;
 858             dy33             = iy3 - jy3;
 859             dz33             = iz3 - jz3;
 860
 861             /* Calculate squared distance and things based on it */
 862             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 863             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 864             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 865             rsq13            = dx13*dx13+dy13*dy13+dz13*dz13;
 866             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 867             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 868             rsq23            = dx23*dx23+dy23*dy23+dz23*dz23;
 869             rsq31            = dx31*dx31+dy31*dy31+dz31*dz31;
 870             rsq32            = dx32*dx32+dy32*dy32+dz32*dz32;
 871             rsq33            = dx33*dx33+dy33*dy33+dz33*dz33;
 872
 873             rinv11           = gmx_invsqrt(rsq11);
 874             rinv12           = gmx_invsqrt(rsq12);
 875             rinv13           = gmx_invsqrt(rsq13);
 876             rinv21           = gmx_invsqrt(rsq21);
 877             rinv22           = gmx_invsqrt(rsq22);
 878             rinv23           = gmx_invsqrt(rsq23);
 879             rinv31           = gmx_invsqrt(rsq31);
 880             rinv32           = gmx_invsqrt(rsq32);
 881             rinv33           = gmx_invsqrt(rsq33);
 882
 883             rinvsq00         = 1.0/rsq00;
 884             rinvsq11         = rinv11*rinv11;
 885             rinvsq12         = rinv12*rinv12;
 886             rinvsq13         = rinv13*rinv13;
 887             rinvsq21         = rinv21*rinv21;
 888             rinvsq22         = rinv22*rinv22;
 889             rinvsq23         = rinv23*rinv23;
 890             rinvsq31         = rinv31*rinv31;
 891             rinvsq32         = rinv32*rinv32;
 892             rinvsq33         = rinv33*rinv33;
 893
 894             /**************************
 895              * CALCULATE INTERACTIONS *
 896              **************************/
 897
 898             if (rsq00<rcutoff2)
 899             {
 900
 901             /* LENNARD-JONES DISPERSION/REPULSION */
 902
 903             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 904             fvdw             = (c12_00*rinvsix-c6_00)*rinvsix*rinvsq00;
 905
 906             fscal            = fvdw;
 907
 908             /* Calculate temporary vectorial force */
 909             tx               = fscal*dx00;
 910             ty               = fscal*dy00;
 911             tz               = fscal*dz00;
 912
 913             /* Update vectorial force */
 914             fix0            += tx;
 915             fiy0            += ty;
 916             fiz0            += tz;
 917             f[j_coord_offset+DIM*0+XX] -= tx;
 918             f[j_coord_offset+DIM*0+YY] -= ty;
 919             f[j_coord_offset+DIM*0+ZZ] -= tz;
 920
 921             }
 922
 923             /**************************
 924              * CALCULATE INTERACTIONS *
 925              **************************/
 926
 927             if (rsq11<rcutoff2)
 928             {
 929
 930             /* REACTION-FIELD ELECTROSTATICS */
 931             felec            = qq11*(rinv11*rinvsq11-krf2);
 932
 933             fscal            = felec;
 934
 935             /* Calculate temporary vectorial force */
 936             tx               = fscal*dx11;
 937             ty               = fscal*dy11;
 938             tz               = fscal*dz11;
 939
 940             /* Update vectorial force */
 941             fix1            += tx;
 942             fiy1            += ty;
 943             fiz1            += tz;
 944             f[j_coord_offset+DIM*1+XX] -= tx;
 945             f[j_coord_offset+DIM*1+YY] -= ty;
 946             f[j_coord_offset+DIM*1+ZZ] -= tz;
 947
 948             }
 949
 950             /**************************
 951              * CALCULATE INTERACTIONS *
 952              **************************/
 953
 954             if (rsq12<rcutoff2)
 955             {
 956
 957             /* REACTION-FIELD ELECTROSTATICS */
 958             felec            = qq12*(rinv12*rinvsq12-krf2);
 959
 960             fscal            = felec;
 961
 962             /* Calculate temporary vectorial force */
 963             tx               = fscal*dx12;
 964             ty               = fscal*dy12;
 965             tz               = fscal*dz12;
 966
 967             /* Update vectorial force */
 968             fix1            += tx;
 969             fiy1            += ty;
 970             fiz1            += tz;
 971             f[j_coord_offset+DIM*2+XX] -= tx;
 972             f[j_coord_offset+DIM*2+YY] -= ty;
 973             f[j_coord_offset+DIM*2+ZZ] -= tz;
 974
 975             }
 976
 977             /**************************
 978              * CALCULATE INTERACTIONS *
 979              **************************/
 980
 981             if (rsq13<rcutoff2)
 982             {
 983
 984             /* REACTION-FIELD ELECTROSTATICS */
 985             felec            = qq13*(rinv13*rinvsq13-krf2);
 986
 987             fscal            = felec;
 988
 989             /* Calculate temporary vectorial force */
 990             tx               = fscal*dx13;
 991             ty               = fscal*dy13;
 992             tz               = fscal*dz13;
 993
 994             /* Update vectorial force */
 995             fix1            += tx;
 996             fiy1            += ty;
 997             fiz1            += tz;
 998             f[j_coord_offset+DIM*3+XX] -= tx;
 999             f[j_coord_offset+DIM*3+YY] -= ty;
1000             f[j_coord_offset+DIM*3+ZZ] -= tz;
1001
1002             }
1003
1004             /**************************
1005              * CALCULATE INTERACTIONS *
1006              **************************/
1007
1008             if (rsq21<rcutoff2)
1009             {
1010
1011             /* REACTION-FIELD ELECTROSTATICS */
1012             felec            = qq21*(rinv21*rinvsq21-krf2);
1013
1014             fscal            = felec;
1015
1016             /* Calculate temporary vectorial force */
1017             tx               = fscal*dx21;
1018             ty               = fscal*dy21;
1019             tz               = fscal*dz21;
1020
1021             /* Update vectorial force */
1022             fix2            += tx;
1023             fiy2            += ty;
1024             fiz2            += tz;
1025             f[j_coord_offset+DIM*1+XX] -= tx;
1026             f[j_coord_offset+DIM*1+YY] -= ty;
1027             f[j_coord_offset+DIM*1+ZZ] -= tz;
1028
1029             }
1030
1031             /**************************
1032              * CALCULATE INTERACTIONS *
1033              **************************/
1034
1035             if (rsq22<rcutoff2)
1036             {
1037
1038             /* REACTION-FIELD ELECTROSTATICS */
1039             felec            = qq22*(rinv22*rinvsq22-krf2);
1040
1041             fscal            = felec;
1042
1043             /* Calculate temporary vectorial force */
1044             tx               = fscal*dx22;
1045             ty               = fscal*dy22;
1046             tz               = fscal*dz22;
1047
1048             /* Update vectorial force */
1049             fix2            += tx;
1050             fiy2            += ty;
1051             fiz2            += tz;
1052             f[j_coord_offset+DIM*2+XX] -= tx;
1053             f[j_coord_offset+DIM*2+YY] -= ty;
1054             f[j_coord_offset+DIM*2+ZZ] -= tz;
1055
1056             }
1057
1058             /**************************
1059              * CALCULATE INTERACTIONS *
1060              **************************/
1061
1062             if (rsq23<rcutoff2)
1063             {
1064
1065             /* REACTION-FIELD ELECTROSTATICS */
1066             felec            = qq23*(rinv23*rinvsq23-krf2);
1067
1068             fscal            = felec;
1069
1070             /* Calculate temporary vectorial force */
1071             tx               = fscal*dx23;
1072             ty               = fscal*dy23;
1073             tz               = fscal*dz23;
1074
1075             /* Update vectorial force */
1076             fix2            += tx;
1077             fiy2            += ty;
1078             fiz2            += tz;
1079             f[j_coord_offset+DIM*3+XX] -= tx;
1080             f[j_coord_offset+DIM*3+YY] -= ty;
1081             f[j_coord_offset+DIM*3+ZZ] -= tz;
1082
1083             }
1084
1085             /**************************
1086              * CALCULATE INTERACTIONS *
1087              **************************/
1088
1089             if (rsq31<rcutoff2)
1090             {
1091
1092             /* REACTION-FIELD ELECTROSTATICS */
1093             felec            = qq31*(rinv31*rinvsq31-krf2);
1094
1095             fscal            = felec;
1096
1097             /* Calculate temporary vectorial force */
1098             tx               = fscal*dx31;
1099             ty               = fscal*dy31;
1100             tz               = fscal*dz31;
1101
1102             /* Update vectorial force */
1103             fix3            += tx;
1104             fiy3            += ty;
1105             fiz3            += tz;
1106             f[j_coord_offset+DIM*1+XX] -= tx;
1107             f[j_coord_offset+DIM*1+YY] -= ty;
1108             f[j_coord_offset+DIM*1+ZZ] -= tz;
1109
1110             }
1111
1112             /**************************
1113              * CALCULATE INTERACTIONS *
1114              **************************/
1115
1116             if (rsq32<rcutoff2)
1117             {
1118
1119             /* REACTION-FIELD ELECTROSTATICS */
1120             felec            = qq32*(rinv32*rinvsq32-krf2);
1121
1122             fscal            = felec;
1123
1124             /* Calculate temporary vectorial force */
1125             tx               = fscal*dx32;
1126             ty               = fscal*dy32;
1127             tz               = fscal*dz32;
1128
1129             /* Update vectorial force */
1130             fix3            += tx;
1131             fiy3            += ty;
1132             fiz3            += tz;
1133             f[j_coord_offset+DIM*2+XX] -= tx;
1134             f[j_coord_offset+DIM*2+YY] -= ty;
1135             f[j_coord_offset+DIM*2+ZZ] -= tz;
1136
1137             }
1138
1139             /**************************
1140              * CALCULATE INTERACTIONS *
1141              **************************/
1142
1143             if (rsq33<rcutoff2)
1144             {
1145
1146             /* REACTION-FIELD ELECTROSTATICS */
1147             felec            = qq33*(rinv33*rinvsq33-krf2);
1148
1149             fscal            = felec;
1150
1151             /* Calculate temporary vectorial force */
1152             tx               = fscal*dx33;
1153             ty               = fscal*dy33;
1154             tz               = fscal*dz33;
1155
1156             /* Update vectorial force */
1157             fix3            += tx;
1158             fiy3            += ty;
1159             fiz3            += tz;
1160             f[j_coord_offset+DIM*3+XX] -= tx;
1161             f[j_coord_offset+DIM*3+YY] -= ty;
1162             f[j_coord_offset+DIM*3+ZZ] -= tz;
1163
1164             }
1165
1166             /* Inner loop uses 261 flops */
1167         }
1168         /* End of innermost loop */
1169
1170         tx = ty = tz = 0;
1171         f[i_coord_offset+DIM*0+XX] += fix0;
1172         f[i_coord_offset+DIM*0+YY] += fiy0;
1173         f[i_coord_offset+DIM*0+ZZ] += fiz0;
1174         tx                         += fix0;
1175         ty                         += fiy0;
1176         tz                         += fiz0;
1177         f[i_coord_offset+DIM*1+XX] += fix1;
1178         f[i_coord_offset+DIM*1+YY] += fiy1;
1179         f[i_coord_offset+DIM*1+ZZ] += fiz1;
1180         tx                         += fix1;
1181         ty                         += fiy1;
1182         tz                         += fiz1;
1183         f[i_coord_offset+DIM*2+XX] += fix2;
1184         f[i_coord_offset+DIM*2+YY] += fiy2;
1185         f[i_coord_offset+DIM*2+ZZ] += fiz2;
1186         tx                         += fix2;
1187         ty                         += fiy2;
1188         tz                         += fiz2;
1189         f[i_coord_offset+DIM*3+XX] += fix3;
1190         f[i_coord_offset+DIM*3+YY] += fiy3;
1191         f[i_coord_offset+DIM*3+ZZ] += fiz3;
1192         tx                         += fix3;
1193         ty                         += fiy3;
1194         tz                         += fiz3;
1195         fshift[i_shift_offset+XX]  += tx;
1196         fshift[i_shift_offset+YY]  += ty;
1197         fshift[i_shift_offset+ZZ]  += tz;
1198
1199         /* Increment number of inner iterations */
1200         inneriter                  += j_index_end - j_index_start;
1201
1202         /* Outer loop uses 39 flops */
1203     }
1204
1205     /* Increment number of outer iterations */
1206     outeriter        += nri;
1207
1208     /* Update outer/inner flops */
1209
1210     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*39 + inneriter*261);
1211 }