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  *
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  35 /*
  36  * Note: this file was generated by the GROMACS c kernel generator.
  37  */
  38 #include "gmxpre.h"
  39
  40 #include "config.h"
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "gromacs/legacyheaders/types/simple.h"
  46 #include "gromacs/math/vec.h"
  47 #include "gromacs/legacyheaders/nrnb.h"
  48
  49 /*
  50  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwLJSh_GeomW4W4_VF_c
  51  * Electrostatics interaction: ReactionField
  52  * VdW interaction:            LennardJones
  53  * Geometry:                   Water4-Water4
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecRFCut_VdwLJSh_GeomW4W4_VF_c
  58                     (t_nblist                    * gmx_restrict       nlist,
  59                      rvec                        * gmx_restrict          xx,
  60                      rvec                        * gmx_restrict          ff,
  61                      t_forcerec                  * gmx_restrict          fr,
  62                      t_mdatoms                   * gmx_restrict     mdatoms,
  63                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  64                      t_nrnb                      * gmx_restrict        nrnb)
  65 {
  66     int              i_shift_offset,i_coord_offset,j_coord_offset;
  67     int              j_index_start,j_index_end;
  68     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
  69     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
  70     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  71     real             *shiftvec,*fshift,*x,*f;
  72     int              vdwioffset0;
  73     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  74     int              vdwioffset1;
  75     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  76     int              vdwioffset2;
  77     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  78     int              vdwioffset3;
  79     real             ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  80     int              vdwjidx0;
  81     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  82     int              vdwjidx1;
  83     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  84     int              vdwjidx2;
  85     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  86     int              vdwjidx3;
  87     real             jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
  88     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
  89     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
  90     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
  91     real             dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13,cexp1_13,cexp2_13;
  92     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
  93     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
  94     real             dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23,cexp1_23,cexp2_23;
  95     real             dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31,cexp1_31,cexp2_31;
  96     real             dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32,cexp1_32,cexp2_32;
  97     real             dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33,cexp1_33,cexp2_33;
  98     real             velec,felec,velecsum,facel,crf,krf,krf2;
  99     real             *charge;
 100     int              nvdwtype;
 101     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 102     int              *vdwtype;
 103     real             *vdwparam;
 104
 105     x                = xx[0];
 106     f                = ff[0];
 107
 108     nri              = nlist->nri;
 109     iinr             = nlist->iinr;
 110     jindex           = nlist->jindex;
 111     jjnr             = nlist->jjnr;
 112     shiftidx         = nlist->shift;
 113     gid              = nlist->gid;
 114     shiftvec         = fr->shift_vec[0];
 115     fshift           = fr->fshift[0];
 116     facel            = fr->epsfac;
 117     charge           = mdatoms->chargeA;
 118     krf              = fr->ic->k_rf;
 119     krf2             = krf*2.0;
 120     crf              = fr->ic->c_rf;
 121     nvdwtype         = fr->ntype;
 122     vdwparam         = fr->nbfp;
 123     vdwtype          = mdatoms->typeA;
 124
 125     /* Setup water-specific parameters */
 126     inr              = nlist->iinr[0];
 127     iq1              = facel*charge[inr+1];
 128     iq2              = facel*charge[inr+2];
 129     iq3              = facel*charge[inr+3];
 130     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 131
 132     jq1              = charge[inr+1];
 133     jq2              = charge[inr+2];
 134     jq3              = charge[inr+3];
 135     vdwjidx0         = 2*vdwtype[inr+0];
 136     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 137     c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 138     qq11             = iq1*jq1;
 139     qq12             = iq1*jq2;
 140     qq13             = iq1*jq3;
 141     qq21             = iq2*jq1;
 142     qq22             = iq2*jq2;
 143     qq23             = iq2*jq3;
 144     qq31             = iq3*jq1;
 145     qq32             = iq3*jq2;
 146     qq33             = iq3*jq3;
 147
 148     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 149     rcutoff          = fr->rcoulomb;
 150     rcutoff2         = rcutoff*rcutoff;
 151
 152     sh_vdw_invrcut6  = fr->ic->sh_invrc6;
 153     rvdw             = fr->rvdw;
 154
 155     outeriter        = 0;
 156     inneriter        = 0;
 157
 158     /* Start outer loop over neighborlists */
 159     for(iidx=0; iidx<nri; iidx++)
 160     {
 161         /* Load shift vector for this list */
 162         i_shift_offset   = DIM*shiftidx[iidx];
 163         shX              = shiftvec[i_shift_offset+XX];
 164         shY              = shiftvec[i_shift_offset+YY];
 165         shZ              = shiftvec[i_shift_offset+ZZ];
 166
 167         /* Load limits for loop over neighbors */
 168         j_index_start    = jindex[iidx];
 169         j_index_end      = jindex[iidx+1];
 170
 171         /* Get outer coordinate index */
 172         inr              = iinr[iidx];
 173         i_coord_offset   = DIM*inr;
 174
 175         /* Load i particle coords and add shift vector */
 176         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 177         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 178         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 179         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 180         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 181         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 182         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 183         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 184         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 185         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 186         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 187         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 188
 189         fix0             = 0.0;
 190         fiy0             = 0.0;
 191         fiz0             = 0.0;
 192         fix1             = 0.0;
 193         fiy1             = 0.0;
 194         fiz1             = 0.0;
 195         fix2             = 0.0;
 196         fiy2             = 0.0;
 197         fiz2             = 0.0;
 198         fix3             = 0.0;
 199         fiy3             = 0.0;
 200         fiz3             = 0.0;
 201
 202         /* Reset potential sums */
 203         velecsum         = 0.0;
 204         vvdwsum          = 0.0;
 205
 206         /* Start inner kernel loop */
 207         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 208         {
 209             /* Get j neighbor index, and coordinate index */
 210             jnr              = jjnr[jidx];
 211             j_coord_offset   = DIM*jnr;
 212
 213             /* load j atom coordinates */
 214             jx0              = x[j_coord_offset+DIM*0+XX];
 215             jy0              = x[j_coord_offset+DIM*0+YY];
 216             jz0              = x[j_coord_offset+DIM*0+ZZ];
 217             jx1              = x[j_coord_offset+DIM*1+XX];
 218             jy1              = x[j_coord_offset+DIM*1+YY];
 219             jz1              = x[j_coord_offset+DIM*1+ZZ];
 220             jx2              = x[j_coord_offset+DIM*2+XX];
 221             jy2              = x[j_coord_offset+DIM*2+YY];
 222             jz2              = x[j_coord_offset+DIM*2+ZZ];
 223             jx3              = x[j_coord_offset+DIM*3+XX];
 224             jy3              = x[j_coord_offset+DIM*3+YY];
 225             jz3              = x[j_coord_offset+DIM*3+ZZ];
 226
 227             /* Calculate displacement vector */
 228             dx00             = ix0 - jx0;
 229             dy00             = iy0 - jy0;
 230             dz00             = iz0 - jz0;
 231             dx11             = ix1 - jx1;
 232             dy11             = iy1 - jy1;
 233             dz11             = iz1 - jz1;
 234             dx12             = ix1 - jx2;
 235             dy12             = iy1 - jy2;
 236             dz12             = iz1 - jz2;
 237             dx13             = ix1 - jx3;
 238             dy13             = iy1 - jy3;
 239             dz13             = iz1 - jz3;
 240             dx21             = ix2 - jx1;
 241             dy21             = iy2 - jy1;
 242             dz21             = iz2 - jz1;
 243             dx22             = ix2 - jx2;
 244             dy22             = iy2 - jy2;
 245             dz22             = iz2 - jz2;
 246             dx23             = ix2 - jx3;
 247             dy23             = iy2 - jy3;
 248             dz23             = iz2 - jz3;
 249             dx31             = ix3 - jx1;
 250             dy31             = iy3 - jy1;
 251             dz31             = iz3 - jz1;
 252             dx32             = ix3 - jx2;
 253             dy32             = iy3 - jy2;
 254             dz32             = iz3 - jz2;
 255             dx33             = ix3 - jx3;
 256             dy33             = iy3 - jy3;
 257             dz33             = iz3 - jz3;
 258
 259             /* Calculate squared distance and things based on it */
 260             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 261             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 262             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 263             rsq13            = dx13*dx13+dy13*dy13+dz13*dz13;
 264             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 265             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 266             rsq23            = dx23*dx23+dy23*dy23+dz23*dz23;
 267             rsq31            = dx31*dx31+dy31*dy31+dz31*dz31;
 268             rsq32            = dx32*dx32+dy32*dy32+dz32*dz32;
 269             rsq33            = dx33*dx33+dy33*dy33+dz33*dz33;
 270
 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         = 1.0/rsq00;
 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             /* LENNARD-JONES DISPERSION/REPULSION */
 300
 301             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 302             vvdw6            = c6_00*rinvsix;
 303             vvdw12           = c12_00*rinvsix*rinvsix;
 304             vvdw             = (vvdw12 - c12_00*sh_vdw_invrcut6*sh_vdw_invrcut6)*(1.0/12.0) - (vvdw6 - c6_00*sh_vdw_invrcut6)*(1.0/6.0);
 305             fvdw             = (vvdw12-vvdw6)*rinvsq00;
 306
 307             /* Update potential sums from outer loop */
 308             vvdwsum         += vvdw;
 309
 310             fscal            = fvdw;
 311
 312             /* Calculate temporary vectorial force */
 313             tx               = fscal*dx00;
 314             ty               = fscal*dy00;
 315             tz               = fscal*dz00;
 316
 317             /* Update vectorial force */
 318             fix0            += tx;
 319             fiy0            += ty;
 320             fiz0            += tz;
 321             f[j_coord_offset+DIM*0+XX] -= tx;
 322             f[j_coord_offset+DIM*0+YY] -= ty;
 323             f[j_coord_offset+DIM*0+ZZ] -= tz;
 324
 325             }
 326
 327             /**************************
 328              * CALCULATE INTERACTIONS *
 329              **************************/
 330
 331             if (rsq11<rcutoff2)
 332             {
 333
 334             /* REACTION-FIELD ELECTROSTATICS */
 335             velec            = qq11*(rinv11+krf*rsq11-crf);
 336             felec            = qq11*(rinv11*rinvsq11-krf2);
 337
 338             /* Update potential sums from outer loop */
 339             velecsum        += velec;
 340
 341             fscal            = felec;
 342
 343             /* Calculate temporary vectorial force */
 344             tx               = fscal*dx11;
 345             ty               = fscal*dy11;
 346             tz               = fscal*dz11;
 347
 348             /* Update vectorial force */
 349             fix1            += tx;
 350             fiy1            += ty;
 351             fiz1            += tz;
 352             f[j_coord_offset+DIM*1+XX] -= tx;
 353             f[j_coord_offset+DIM*1+YY] -= ty;
 354             f[j_coord_offset+DIM*1+ZZ] -= tz;
 355
 356             }
 357
 358             /**************************
 359              * CALCULATE INTERACTIONS *
 360              **************************/
 361
 362             if (rsq12<rcutoff2)
 363             {
 364
 365             /* REACTION-FIELD ELECTROSTATICS */
 366             velec            = qq12*(rinv12+krf*rsq12-crf);
 367             felec            = qq12*(rinv12*rinvsq12-krf2);
 368
 369             /* Update potential sums from outer loop */
 370             velecsum        += velec;
 371
 372             fscal            = felec;
 373
 374             /* Calculate temporary vectorial force */
 375             tx               = fscal*dx12;
 376             ty               = fscal*dy12;
 377             tz               = fscal*dz12;
 378
 379             /* Update vectorial force */
 380             fix1            += tx;
 381             fiy1            += ty;
 382             fiz1            += tz;
 383             f[j_coord_offset+DIM*2+XX] -= tx;
 384             f[j_coord_offset+DIM*2+YY] -= ty;
 385             f[j_coord_offset+DIM*2+ZZ] -= tz;
 386
 387             }
 388
 389             /**************************
 390              * CALCULATE INTERACTIONS *
 391              **************************/
 392
 393             if (rsq13<rcutoff2)
 394             {
 395
 396             /* REACTION-FIELD ELECTROSTATICS */
 397             velec            = qq13*(rinv13+krf*rsq13-crf);
 398             felec            = qq13*(rinv13*rinvsq13-krf2);
 399
 400             /* Update potential sums from outer loop */
 401             velecsum        += velec;
 402
 403             fscal            = felec;
 404
 405             /* Calculate temporary vectorial force */
 406             tx               = fscal*dx13;
 407             ty               = fscal*dy13;
 408             tz               = fscal*dz13;
 409
 410             /* Update vectorial force */
 411             fix1            += tx;
 412             fiy1            += ty;
 413             fiz1            += tz;
 414             f[j_coord_offset+DIM*3+XX] -= tx;
 415             f[j_coord_offset+DIM*3+YY] -= ty;
 416             f[j_coord_offset+DIM*3+ZZ] -= tz;
 417
 418             }
 419
 420             /**************************
 421              * CALCULATE INTERACTIONS *
 422              **************************/
 423
 424             if (rsq21<rcutoff2)
 425             {
 426
 427             /* REACTION-FIELD ELECTROSTATICS */
 428             velec            = qq21*(rinv21+krf*rsq21-crf);
 429             felec            = qq21*(rinv21*rinvsq21-krf2);
 430
 431             /* Update potential sums from outer loop */
 432             velecsum        += velec;
 433
 434             fscal            = felec;
 435
 436             /* Calculate temporary vectorial force */
 437             tx               = fscal*dx21;
 438             ty               = fscal*dy21;
 439             tz               = fscal*dz21;
 440
 441             /* Update vectorial force */
 442             fix2            += tx;
 443             fiy2            += ty;
 444             fiz2            += tz;
 445             f[j_coord_offset+DIM*1+XX] -= tx;
 446             f[j_coord_offset+DIM*1+YY] -= ty;
 447             f[j_coord_offset+DIM*1+ZZ] -= tz;
 448
 449             }
 450
 451             /**************************
 452              * CALCULATE INTERACTIONS *
 453              **************************/
 454
 455             if (rsq22<rcutoff2)
 456             {
 457
 458             /* REACTION-FIELD ELECTROSTATICS */
 459             velec            = qq22*(rinv22+krf*rsq22-crf);
 460             felec            = qq22*(rinv22*rinvsq22-krf2);
 461
 462             /* Update potential sums from outer loop */
 463             velecsum        += velec;
 464
 465             fscal            = felec;
 466
 467             /* Calculate temporary vectorial force */
 468             tx               = fscal*dx22;
 469             ty               = fscal*dy22;
 470             tz               = fscal*dz22;
 471
 472             /* Update vectorial force */
 473             fix2            += tx;
 474             fiy2            += ty;
 475             fiz2            += tz;
 476             f[j_coord_offset+DIM*2+XX] -= tx;
 477             f[j_coord_offset+DIM*2+YY] -= ty;
 478             f[j_coord_offset+DIM*2+ZZ] -= tz;
 479
 480             }
 481
 482             /**************************
 483              * CALCULATE INTERACTIONS *
 484              **************************/
 485
 486             if (rsq23<rcutoff2)
 487             {
 488
 489             /* REACTION-FIELD ELECTROSTATICS */
 490             velec            = qq23*(rinv23+krf*rsq23-crf);
 491             felec            = qq23*(rinv23*rinvsq23-krf2);
 492
 493             /* Update potential sums from outer loop */
 494             velecsum        += velec;
 495
 496             fscal            = felec;
 497
 498             /* Calculate temporary vectorial force */
 499             tx               = fscal*dx23;
 500             ty               = fscal*dy23;
 501             tz               = fscal*dz23;
 502
 503             /* Update vectorial force */
 504             fix2            += tx;
 505             fiy2            += ty;
 506             fiz2            += tz;
 507             f[j_coord_offset+DIM*3+XX] -= tx;
 508             f[j_coord_offset+DIM*3+YY] -= ty;
 509             f[j_coord_offset+DIM*3+ZZ] -= tz;
 510
 511             }
 512
 513             /**************************
 514              * CALCULATE INTERACTIONS *
 515              **************************/
 516
 517             if (rsq31<rcutoff2)
 518             {
 519
 520             /* REACTION-FIELD ELECTROSTATICS */
 521             velec            = qq31*(rinv31+krf*rsq31-crf);
 522             felec            = qq31*(rinv31*rinvsq31-krf2);
 523
 524             /* Update potential sums from outer loop */
 525             velecsum        += velec;
 526
 527             fscal            = felec;
 528
 529             /* Calculate temporary vectorial force */
 530             tx               = fscal*dx31;
 531             ty               = fscal*dy31;
 532             tz               = fscal*dz31;
 533
 534             /* Update vectorial force */
 535             fix3            += tx;
 536             fiy3            += ty;
 537             fiz3            += tz;
 538             f[j_coord_offset+DIM*1+XX] -= tx;
 539             f[j_coord_offset+DIM*1+YY] -= ty;
 540             f[j_coord_offset+DIM*1+ZZ] -= tz;
 541
 542             }
 543
 544             /**************************
 545              * CALCULATE INTERACTIONS *
 546              **************************/
 547
 548             if (rsq32<rcutoff2)
 549             {
 550
 551             /* REACTION-FIELD ELECTROSTATICS */
 552             velec            = qq32*(rinv32+krf*rsq32-crf);
 553             felec            = qq32*(rinv32*rinvsq32-krf2);
 554
 555             /* Update potential sums from outer loop */
 556             velecsum        += velec;
 557
 558             fscal            = felec;
 559
 560             /* Calculate temporary vectorial force */
 561             tx               = fscal*dx32;
 562             ty               = fscal*dy32;
 563             tz               = fscal*dz32;
 564
 565             /* Update vectorial force */
 566             fix3            += tx;
 567             fiy3            += ty;
 568             fiz3            += tz;
 569             f[j_coord_offset+DIM*2+XX] -= tx;
 570             f[j_coord_offset+DIM*2+YY] -= ty;
 571             f[j_coord_offset+DIM*2+ZZ] -= tz;
 572
 573             }
 574
 575             /**************************
 576              * CALCULATE INTERACTIONS *
 577              **************************/
 578
 579             if (rsq33<rcutoff2)
 580             {
 581
 582             /* REACTION-FIELD ELECTROSTATICS */
 583             velec            = qq33*(rinv33+krf*rsq33-crf);
 584             felec            = qq33*(rinv33*rinvsq33-krf2);
 585
 586             /* Update potential sums from outer loop */
 587             velecsum        += velec;
 588
 589             fscal            = felec;
 590
 591             /* Calculate temporary vectorial force */
 592             tx               = fscal*dx33;
 593             ty               = fscal*dy33;
 594             tz               = fscal*dz33;
 595
 596             /* Update vectorial force */
 597             fix3            += tx;
 598             fiy3            += ty;
 599             fiz3            += tz;
 600             f[j_coord_offset+DIM*3+XX] -= tx;
 601             f[j_coord_offset+DIM*3+YY] -= ty;
 602             f[j_coord_offset+DIM*3+ZZ] -= tz;
 603
 604             }
 605
 606             /* Inner loop uses 316 flops */
 607         }
 608         /* End of innermost loop */
 609
 610         tx = ty = tz = 0;
 611         f[i_coord_offset+DIM*0+XX] += fix0;
 612         f[i_coord_offset+DIM*0+YY] += fiy0;
 613         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 614         tx                         += fix0;
 615         ty                         += fiy0;
 616         tz                         += fiz0;
 617         f[i_coord_offset+DIM*1+XX] += fix1;
 618         f[i_coord_offset+DIM*1+YY] += fiy1;
 619         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 620         tx                         += fix1;
 621         ty                         += fiy1;
 622         tz                         += fiz1;
 623         f[i_coord_offset+DIM*2+XX] += fix2;
 624         f[i_coord_offset+DIM*2+YY] += fiy2;
 625         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 626         tx                         += fix2;
 627         ty                         += fiy2;
 628         tz                         += fiz2;
 629         f[i_coord_offset+DIM*3+XX] += fix3;
 630         f[i_coord_offset+DIM*3+YY] += fiy3;
 631         f[i_coord_offset+DIM*3+ZZ] += fiz3;
 632         tx                         += fix3;
 633         ty                         += fiy3;
 634         tz                         += fiz3;
 635         fshift[i_shift_offset+XX]  += tx;
 636         fshift[i_shift_offset+YY]  += ty;
 637         fshift[i_shift_offset+ZZ]  += tz;
 638
 639         ggid                        = gid[iidx];
 640         /* Update potential energies */
 641         kernel_data->energygrp_elec[ggid] += velecsum;
 642         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 643
 644         /* Increment number of inner iterations */
 645         inneriter                  += j_index_end - j_index_start;
 646
 647         /* Outer loop uses 41 flops */
 648     }
 649
 650     /* Increment number of outer iterations */
 651     outeriter        += nri;
 652
 653     /* Update outer/inner flops */
 654
 655     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*41 + inneriter*316);
 656 }
 657 /*
 658  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwLJSh_GeomW4W4_F_c
 659  * Electrostatics interaction: ReactionField
 660  * VdW interaction:            LennardJones
 661  * Geometry:                   Water4-Water4
 662  * Calculate force/pot:        Force
 663  */
 664 void
 665 nb_kernel_ElecRFCut_VdwLJSh_GeomW4W4_F_c
 666                     (t_nblist                    * gmx_restrict       nlist,
 667                      rvec                        * gmx_restrict          xx,
 668                      rvec                        * gmx_restrict          ff,
 669                      t_forcerec                  * gmx_restrict          fr,
 670                      t_mdatoms                   * gmx_restrict     mdatoms,
 671                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 672                      t_nrnb                      * gmx_restrict        nrnb)
 673 {
 674     int              i_shift_offset,i_coord_offset,j_coord_offset;
 675     int              j_index_start,j_index_end;
 676     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 677     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 678     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 679     real             *shiftvec,*fshift,*x,*f;
 680     int              vdwioffset0;
 681     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 682     int              vdwioffset1;
 683     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 684     int              vdwioffset2;
 685     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 686     int              vdwioffset3;
 687     real             ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 688     int              vdwjidx0;
 689     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 690     int              vdwjidx1;
 691     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
 692     int              vdwjidx2;
 693     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
 694     int              vdwjidx3;
 695     real             jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
 696     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 697     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
 698     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
 699     real             dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13,cexp1_13,cexp2_13;
 700     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
 701     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
 702     real             dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23,cexp1_23,cexp2_23;
 703     real             dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31,cexp1_31,cexp2_31;
 704     real             dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32,cexp1_32,cexp2_32;
 705     real             dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33,cexp1_33,cexp2_33;
 706     real             velec,felec,velecsum,facel,crf,krf,krf2;
 707     real             *charge;
 708     int              nvdwtype;
 709     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 710     int              *vdwtype;
 711     real             *vdwparam;
 712
 713     x                = xx[0];
 714     f                = ff[0];
 715
 716     nri              = nlist->nri;
 717     iinr             = nlist->iinr;
 718     jindex           = nlist->jindex;
 719     jjnr             = nlist->jjnr;
 720     shiftidx         = nlist->shift;
 721     gid              = nlist->gid;
 722     shiftvec         = fr->shift_vec[0];
 723     fshift           = fr->fshift[0];
 724     facel            = fr->epsfac;
 725     charge           = mdatoms->chargeA;
 726     krf              = fr->ic->k_rf;
 727     krf2             = krf*2.0;
 728     crf              = fr->ic->c_rf;
 729     nvdwtype         = fr->ntype;
 730     vdwparam         = fr->nbfp;
 731     vdwtype          = mdatoms->typeA;
 732
 733     /* Setup water-specific parameters */
 734     inr              = nlist->iinr[0];
 735     iq1              = facel*charge[inr+1];
 736     iq2              = facel*charge[inr+2];
 737     iq3              = facel*charge[inr+3];
 738     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 739
 740     jq1              = charge[inr+1];
 741     jq2              = charge[inr+2];
 742     jq3              = charge[inr+3];
 743     vdwjidx0         = 2*vdwtype[inr+0];
 744     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 745     c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 746     qq11             = iq1*jq1;
 747     qq12             = iq1*jq2;
 748     qq13             = iq1*jq3;
 749     qq21             = iq2*jq1;
 750     qq22             = iq2*jq2;
 751     qq23             = iq2*jq3;
 752     qq31             = iq3*jq1;
 753     qq32             = iq3*jq2;
 754     qq33             = iq3*jq3;
 755
 756     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 757     rcutoff          = fr->rcoulomb;
 758     rcutoff2         = rcutoff*rcutoff;
 759
 760     sh_vdw_invrcut6  = fr->ic->sh_invrc6;
 761     rvdw             = fr->rvdw;
 762
 763     outeriter        = 0;
 764     inneriter        = 0;
 765
 766     /* Start outer loop over neighborlists */
 767     for(iidx=0; iidx<nri; iidx++)
 768     {
 769         /* Load shift vector for this list */
 770         i_shift_offset   = DIM*shiftidx[iidx];
 771         shX              = shiftvec[i_shift_offset+XX];
 772         shY              = shiftvec[i_shift_offset+YY];
 773         shZ              = shiftvec[i_shift_offset+ZZ];
 774
 775         /* Load limits for loop over neighbors */
 776         j_index_start    = jindex[iidx];
 777         j_index_end      = jindex[iidx+1];
 778
 779         /* Get outer coordinate index */
 780         inr              = iinr[iidx];
 781         i_coord_offset   = DIM*inr;
 782
 783         /* Load i particle coords and add shift vector */
 784         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 785         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 786         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 787         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 788         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 789         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 790         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 791         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 792         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 793         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 794         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 795         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 796
 797         fix0             = 0.0;
 798         fiy0             = 0.0;
 799         fiz0             = 0.0;
 800         fix1             = 0.0;
 801         fiy1             = 0.0;
 802         fiz1             = 0.0;
 803         fix2             = 0.0;
 804         fiy2             = 0.0;
 805         fiz2             = 0.0;
 806         fix3             = 0.0;
 807         fiy3             = 0.0;
 808         fiz3             = 0.0;
 809
 810         /* Start inner kernel loop */
 811         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 812         {
 813             /* Get j neighbor index, and coordinate index */
 814             jnr              = jjnr[jidx];
 815             j_coord_offset   = DIM*jnr;
 816
 817             /* load j atom coordinates */
 818             jx0              = x[j_coord_offset+DIM*0+XX];
 819             jy0              = x[j_coord_offset+DIM*0+YY];
 820             jz0              = x[j_coord_offset+DIM*0+ZZ];
 821             jx1              = x[j_coord_offset+DIM*1+XX];
 822             jy1              = x[j_coord_offset+DIM*1+YY];
 823             jz1              = x[j_coord_offset+DIM*1+ZZ];
 824             jx2              = x[j_coord_offset+DIM*2+XX];
 825             jy2              = x[j_coord_offset+DIM*2+YY];
 826             jz2              = x[j_coord_offset+DIM*2+ZZ];
 827             jx3              = x[j_coord_offset+DIM*3+XX];
 828             jy3              = x[j_coord_offset+DIM*3+YY];
 829             jz3              = x[j_coord_offset+DIM*3+ZZ];
 830
 831             /* Calculate displacement vector */
 832             dx00             = ix0 - jx0;
 833             dy00             = iy0 - jy0;
 834             dz00             = iz0 - jz0;
 835             dx11             = ix1 - jx1;
 836             dy11             = iy1 - jy1;
 837             dz11             = iz1 - jz1;
 838             dx12             = ix1 - jx2;
 839             dy12             = iy1 - jy2;
 840             dz12             = iz1 - jz2;
 841             dx13             = ix1 - jx3;
 842             dy13             = iy1 - jy3;
 843             dz13             = iz1 - jz3;
 844             dx21             = ix2 - jx1;
 845             dy21             = iy2 - jy1;
 846             dz21             = iz2 - jz1;
 847             dx22             = ix2 - jx2;
 848             dy22             = iy2 - jy2;
 849             dz22             = iz2 - jz2;
 850             dx23             = ix2 - jx3;
 851             dy23             = iy2 - jy3;
 852             dz23             = iz2 - jz3;
 853             dx31             = ix3 - jx1;
 854             dy31             = iy3 - jy1;
 855             dz31             = iz3 - jz1;
 856             dx32             = ix3 - jx2;
 857             dy32             = iy3 - jy2;
 858             dz32             = iz3 - jz2;
 859             dx33             = ix3 - jx3;
 860             dy33             = iy3 - jy3;
 861             dz33             = iz3 - jz3;
 862
 863             /* Calculate squared distance and things based on it */
 864             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 865             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 866             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 867             rsq13            = dx13*dx13+dy13*dy13+dz13*dz13;
 868             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 869             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 870             rsq23            = dx23*dx23+dy23*dy23+dz23*dz23;
 871             rsq31            = dx31*dx31+dy31*dy31+dz31*dz31;
 872             rsq32            = dx32*dx32+dy32*dy32+dz32*dz32;
 873             rsq33            = dx33*dx33+dy33*dy33+dz33*dz33;
 874
 875             rinv11           = gmx_invsqrt(rsq11);
 876             rinv12           = gmx_invsqrt(rsq12);
 877             rinv13           = gmx_invsqrt(rsq13);
 878             rinv21           = gmx_invsqrt(rsq21);
 879             rinv22           = gmx_invsqrt(rsq22);
 880             rinv23           = gmx_invsqrt(rsq23);
 881             rinv31           = gmx_invsqrt(rsq31);
 882             rinv32           = gmx_invsqrt(rsq32);
 883             rinv33           = gmx_invsqrt(rsq33);
 884
 885             rinvsq00         = 1.0/rsq00;
 886             rinvsq11         = rinv11*rinv11;
 887             rinvsq12         = rinv12*rinv12;
 888             rinvsq13         = rinv13*rinv13;
 889             rinvsq21         = rinv21*rinv21;
 890             rinvsq22         = rinv22*rinv22;
 891             rinvsq23         = rinv23*rinv23;
 892             rinvsq31         = rinv31*rinv31;
 893             rinvsq32         = rinv32*rinv32;
 894             rinvsq33         = rinv33*rinv33;
 895
 896             /**************************
 897              * CALCULATE INTERACTIONS *
 898              **************************/
 899
 900             if (rsq00<rcutoff2)
 901             {
 902
 903             /* LENNARD-JONES DISPERSION/REPULSION */
 904
 905             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 906             fvdw             = (c12_00*rinvsix-c6_00)*rinvsix*rinvsq00;
 907
 908             fscal            = fvdw;
 909
 910             /* Calculate temporary vectorial force */
 911             tx               = fscal*dx00;
 912             ty               = fscal*dy00;
 913             tz               = fscal*dz00;
 914
 915             /* Update vectorial force */
 916             fix0            += tx;
 917             fiy0            += ty;
 918             fiz0            += tz;
 919             f[j_coord_offset+DIM*0+XX] -= tx;
 920             f[j_coord_offset+DIM*0+YY] -= ty;
 921             f[j_coord_offset+DIM*0+ZZ] -= tz;
 922
 923             }
 924
 925             /**************************
 926              * CALCULATE INTERACTIONS *
 927              **************************/
 928
 929             if (rsq11<rcutoff2)
 930             {
 931
 932             /* REACTION-FIELD ELECTROSTATICS */
 933             felec            = qq11*(rinv11*rinvsq11-krf2);
 934
 935             fscal            = felec;
 936
 937             /* Calculate temporary vectorial force */
 938             tx               = fscal*dx11;
 939             ty               = fscal*dy11;
 940             tz               = fscal*dz11;
 941
 942             /* Update vectorial force */
 943             fix1            += tx;
 944             fiy1            += ty;
 945             fiz1            += tz;
 946             f[j_coord_offset+DIM*1+XX] -= tx;
 947             f[j_coord_offset+DIM*1+YY] -= ty;
 948             f[j_coord_offset+DIM*1+ZZ] -= tz;
 949
 950             }
 951
 952             /**************************
 953              * CALCULATE INTERACTIONS *
 954              **************************/
 955
 956             if (rsq12<rcutoff2)
 957             {
 958
 959             /* REACTION-FIELD ELECTROSTATICS */
 960             felec            = qq12*(rinv12*rinvsq12-krf2);
 961
 962             fscal            = felec;
 963
 964             /* Calculate temporary vectorial force */
 965             tx               = fscal*dx12;
 966             ty               = fscal*dy12;
 967             tz               = fscal*dz12;
 968
 969             /* Update vectorial force */
 970             fix1            += tx;
 971             fiy1            += ty;
 972             fiz1            += tz;
 973             f[j_coord_offset+DIM*2+XX] -= tx;
 974             f[j_coord_offset+DIM*2+YY] -= ty;
 975             f[j_coord_offset+DIM*2+ZZ] -= tz;
 976
 977             }
 978
 979             /**************************
 980              * CALCULATE INTERACTIONS *
 981              **************************/
 982
 983             if (rsq13<rcutoff2)
 984             {
 985
 986             /* REACTION-FIELD ELECTROSTATICS */
 987             felec            = qq13*(rinv13*rinvsq13-krf2);
 988
 989             fscal            = felec;
 990
 991             /* Calculate temporary vectorial force */
 992             tx               = fscal*dx13;
 993             ty               = fscal*dy13;
 994             tz               = fscal*dz13;
 995
 996             /* Update vectorial force */
 997             fix1            += tx;
 998             fiy1            += ty;
 999             fiz1            += tz;
1000             f[j_coord_offset+DIM*3+XX] -= tx;
1001             f[j_coord_offset+DIM*3+YY] -= ty;
1002             f[j_coord_offset+DIM*3+ZZ] -= tz;
1003
1004             }
1005
1006             /**************************
1007              * CALCULATE INTERACTIONS *
1008              **************************/
1009
1010             if (rsq21<rcutoff2)
1011             {
1012
1013             /* REACTION-FIELD ELECTROSTATICS */
1014             felec            = qq21*(rinv21*rinvsq21-krf2);
1015
1016             fscal            = felec;
1017
1018             /* Calculate temporary vectorial force */
1019             tx               = fscal*dx21;
1020             ty               = fscal*dy21;
1021             tz               = fscal*dz21;
1022
1023             /* Update vectorial force */
1024             fix2            += tx;
1025             fiy2            += ty;
1026             fiz2            += tz;
1027             f[j_coord_offset+DIM*1+XX] -= tx;
1028             f[j_coord_offset+DIM*1+YY] -= ty;
1029             f[j_coord_offset+DIM*1+ZZ] -= tz;
1030
1031             }
1032
1033             /**************************
1034              * CALCULATE INTERACTIONS *
1035              **************************/
1036
1037             if (rsq22<rcutoff2)
1038             {
1039
1040             /* REACTION-FIELD ELECTROSTATICS */
1041             felec            = qq22*(rinv22*rinvsq22-krf2);
1042
1043             fscal            = felec;
1044
1045             /* Calculate temporary vectorial force */
1046             tx               = fscal*dx22;
1047             ty               = fscal*dy22;
1048             tz               = fscal*dz22;
1049
1050             /* Update vectorial force */
1051             fix2            += tx;
1052             fiy2            += ty;
1053             fiz2            += tz;
1054             f[j_coord_offset+DIM*2+XX] -= tx;
1055             f[j_coord_offset+DIM*2+YY] -= ty;
1056             f[j_coord_offset+DIM*2+ZZ] -= tz;
1057
1058             }
1059
1060             /**************************
1061              * CALCULATE INTERACTIONS *
1062              **************************/
1063
1064             if (rsq23<rcutoff2)
1065             {
1066
1067             /* REACTION-FIELD ELECTROSTATICS */
1068             felec            = qq23*(rinv23*rinvsq23-krf2);
1069
1070             fscal            = felec;
1071
1072             /* Calculate temporary vectorial force */
1073             tx               = fscal*dx23;
1074             ty               = fscal*dy23;
1075             tz               = fscal*dz23;
1076
1077             /* Update vectorial force */
1078             fix2            += tx;
1079             fiy2            += ty;
1080             fiz2            += tz;
1081             f[j_coord_offset+DIM*3+XX] -= tx;
1082             f[j_coord_offset+DIM*3+YY] -= ty;
1083             f[j_coord_offset+DIM*3+ZZ] -= tz;
1084
1085             }
1086
1087             /**************************
1088              * CALCULATE INTERACTIONS *
1089              **************************/
1090
1091             if (rsq31<rcutoff2)
1092             {
1093
1094             /* REACTION-FIELD ELECTROSTATICS */
1095             felec            = qq31*(rinv31*rinvsq31-krf2);
1096
1097             fscal            = felec;
1098
1099             /* Calculate temporary vectorial force */
1100             tx               = fscal*dx31;
1101             ty               = fscal*dy31;
1102             tz               = fscal*dz31;
1103
1104             /* Update vectorial force */
1105             fix3            += tx;
1106             fiy3            += ty;
1107             fiz3            += tz;
1108             f[j_coord_offset+DIM*1+XX] -= tx;
1109             f[j_coord_offset+DIM*1+YY] -= ty;
1110             f[j_coord_offset+DIM*1+ZZ] -= tz;
1111
1112             }
1113
1114             /**************************
1115              * CALCULATE INTERACTIONS *
1116              **************************/
1117
1118             if (rsq32<rcutoff2)
1119             {
1120
1121             /* REACTION-FIELD ELECTROSTATICS */
1122             felec            = qq32*(rinv32*rinvsq32-krf2);
1123
1124             fscal            = felec;
1125
1126             /* Calculate temporary vectorial force */
1127             tx               = fscal*dx32;
1128             ty               = fscal*dy32;
1129             tz               = fscal*dz32;
1130
1131             /* Update vectorial force */
1132             fix3            += tx;
1133             fiy3            += ty;
1134             fiz3            += tz;
1135             f[j_coord_offset+DIM*2+XX] -= tx;
1136             f[j_coord_offset+DIM*2+YY] -= ty;
1137             f[j_coord_offset+DIM*2+ZZ] -= tz;
1138
1139             }
1140
1141             /**************************
1142              * CALCULATE INTERACTIONS *
1143              **************************/
1144
1145             if (rsq33<rcutoff2)
1146             {
1147
1148             /* REACTION-FIELD ELECTROSTATICS */
1149             felec            = qq33*(rinv33*rinvsq33-krf2);
1150
1151             fscal            = felec;
1152
1153             /* Calculate temporary vectorial force */
1154             tx               = fscal*dx33;
1155             ty               = fscal*dy33;
1156             tz               = fscal*dz33;
1157
1158             /* Update vectorial force */
1159             fix3            += tx;
1160             fiy3            += ty;
1161             fiz3            += tz;
1162             f[j_coord_offset+DIM*3+XX] -= tx;
1163             f[j_coord_offset+DIM*3+YY] -= ty;
1164             f[j_coord_offset+DIM*3+ZZ] -= tz;
1165
1166             }
1167
1168             /* Inner loop uses 261 flops */
1169         }
1170         /* End of innermost loop */
1171
1172         tx = ty = tz = 0;
1173         f[i_coord_offset+DIM*0+XX] += fix0;
1174         f[i_coord_offset+DIM*0+YY] += fiy0;
1175         f[i_coord_offset+DIM*0+ZZ] += fiz0;
1176         tx                         += fix0;
1177         ty                         += fiy0;
1178         tz                         += fiz0;
1179         f[i_coord_offset+DIM*1+XX] += fix1;
1180         f[i_coord_offset+DIM*1+YY] += fiy1;
1181         f[i_coord_offset+DIM*1+ZZ] += fiz1;
1182         tx                         += fix1;
1183         ty                         += fiy1;
1184         tz                         += fiz1;
1185         f[i_coord_offset+DIM*2+XX] += fix2;
1186         f[i_coord_offset+DIM*2+YY] += fiy2;
1187         f[i_coord_offset+DIM*2+ZZ] += fiz2;
1188         tx                         += fix2;
1189         ty                         += fiy2;
1190         tz                         += fiz2;
1191         f[i_coord_offset+DIM*3+XX] += fix3;
1192         f[i_coord_offset+DIM*3+YY] += fiy3;
1193         f[i_coord_offset+DIM*3+ZZ] += fiz3;
1194         tx                         += fix3;
1195         ty                         += fiy3;
1196         tz                         += fiz3;
1197         fshift[i_shift_offset+XX]  += tx;
1198         fshift[i_shift_offset+YY]  += ty;
1199         fshift[i_shift_offset+ZZ]  += tz;
1200
1201         /* Increment number of inner iterations */
1202         inneriter                  += j_index_end - j_index_start;
1203
1204         /* Outer loop uses 39 flops */
1205     }
1206
1207     /* Increment number of outer iterations */
1208     outeriter        += nri;
1209
1210     /* Update outer/inner flops */
1211
1212     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*39 + inneriter*261);
1213 }