src/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecRFCut_VdwLJSh_GeomW4W4_c.c

   1 /*
   2  * Note: this file was generated by the Gromacs c kernel generator.
   3  *
   4  *                This source code is part of
   5  *
   6  *                 G   R   O   M   A   C   S
   7  *
   8  * Copyright (c) 2001-2012, The GROMACS Development Team
   9  *
  10  * Gromacs is a library for molecular simulation and trajectory analysis,
  11  * written by Erik Lindahl, David van der Spoel, Berk Hess, and others - for
  12  * a full list of developers and information, check out http://www.gromacs.org
  13  *
  14  * This program is free software; you can redistribute it and/or modify it under
  15  * the terms of the GNU Lesser General Public License as published by the Free
  16  * Software Foundation; either version 2 of the License, or (at your option) any
  17  * later version.
  18  *
  19  * To help fund GROMACS development, we humbly ask that you cite
  20  * the papers people have written on it - you can find them on the website.
  21  */
  22 #ifdef HAVE_CONFIG_H
  23 #include <config.h>
  24 #endif
  25
  26 #include <math.h>
  27
  28 #include "../nb_kernel.h"
  29 #include "types/simple.h"
  30 #include "vec.h"
  31 #include "nrnb.h"
  32
  33 /*
  34  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwLJSh_GeomW4W4_VF_c
  35  * Electrostatics interaction: ReactionField
  36  * VdW interaction:            LennardJones
  37  * Geometry:                   Water4-Water4
  38  * Calculate force/pot:        PotentialAndForce
  39  */
  40 void
  41 nb_kernel_ElecRFCut_VdwLJSh_GeomW4W4_VF_c
  42                     (t_nblist * gmx_restrict                nlist,
  43                      rvec * gmx_restrict                    xx,
  44                      rvec * gmx_restrict                    ff,
  45                      t_forcerec * gmx_restrict              fr,
  46                      t_mdatoms * gmx_restrict               mdatoms,
  47                      nb_kernel_data_t * gmx_restrict        kernel_data,
  48                      t_nrnb * gmx_restrict                  nrnb)
  49 {
  50     int              i_shift_offset,i_coord_offset,j_coord_offset;
  51     int              j_index_start,j_index_end;
  52     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
  53     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
  54     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  55     real             *shiftvec,*fshift,*x,*f;
  56     int              vdwioffset0;
  57     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  58     int              vdwioffset1;
  59     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  60     int              vdwioffset2;
  61     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  62     int              vdwioffset3;
  63     real             ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  64     int              vdwjidx0;
  65     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  66     int              vdwjidx1;
  67     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  68     int              vdwjidx2;
  69     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  70     int              vdwjidx3;
  71     real             jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
  72     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
  73     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
  74     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
  75     real             dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13,cexp1_13,cexp2_13;
  76     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
  77     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
  78     real             dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23,cexp1_23,cexp2_23;
  79     real             dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31,cexp1_31,cexp2_31;
  80     real             dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32,cexp1_32,cexp2_32;
  81     real             dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33,cexp1_33,cexp2_33;
  82     real             velec,felec,velecsum,facel,crf,krf,krf2;
  83     real             *charge;
  84     int              nvdwtype;
  85     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
  86     int              *vdwtype;
  87     real             *vdwparam;
  88
  89     x                = xx[0];
  90     f                = ff[0];
  91
  92     nri              = nlist->nri;
  93     iinr             = nlist->iinr;
  94     jindex           = nlist->jindex;
  95     jjnr             = nlist->jjnr;
  96     shiftidx         = nlist->shift;
  97     gid              = nlist->gid;
  98     shiftvec         = fr->shift_vec[0];
  99     fshift           = fr->fshift[0];
 100     facel            = fr->epsfac;
 101     charge           = mdatoms->chargeA;
 102     krf              = fr->ic->k_rf;
 103     krf2             = krf*2.0;
 104     crf              = fr->ic->c_rf;
 105     nvdwtype         = fr->ntype;
 106     vdwparam         = fr->nbfp;
 107     vdwtype          = mdatoms->typeA;
 108
 109     /* Setup water-specific parameters */
 110     inr              = nlist->iinr[0];
 111     iq1              = facel*charge[inr+1];
 112     iq2              = facel*charge[inr+2];
 113     iq3              = facel*charge[inr+3];
 114     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 115
 116     jq1              = charge[inr+1];
 117     jq2              = charge[inr+2];
 118     jq3              = charge[inr+3];
 119     vdwjidx0         = 2*vdwtype[inr+0];
 120     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 121     c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 122     qq11             = iq1*jq1;
 123     qq12             = iq1*jq2;
 124     qq13             = iq1*jq3;
 125     qq21             = iq2*jq1;
 126     qq22             = iq2*jq2;
 127     qq23             = iq2*jq3;
 128     qq31             = iq3*jq1;
 129     qq32             = iq3*jq2;
 130     qq33             = iq3*jq3;
 131
 132     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 133     rcutoff          = fr->rcoulomb;
 134     rcutoff2         = rcutoff*rcutoff;
 135
 136     sh_vdw_invrcut6  = fr->ic->sh_invrc6;
 137     rvdw             = fr->rvdw;
 138
 139     outeriter        = 0;
 140     inneriter        = 0;
 141
 142     /* Start outer loop over neighborlists */
 143     for(iidx=0; iidx<nri; iidx++)
 144     {
 145         /* Load shift vector for this list */
 146         i_shift_offset   = DIM*shiftidx[iidx];
 147         shX              = shiftvec[i_shift_offset+XX];
 148         shY              = shiftvec[i_shift_offset+YY];
 149         shZ              = shiftvec[i_shift_offset+ZZ];
 150
 151         /* Load limits for loop over neighbors */
 152         j_index_start    = jindex[iidx];
 153         j_index_end      = jindex[iidx+1];
 154
 155         /* Get outer coordinate index */
 156         inr              = iinr[iidx];
 157         i_coord_offset   = DIM*inr;
 158
 159         /* Load i particle coords and add shift vector */
 160         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 161         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 162         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 163         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 164         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 165         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 166         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 167         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 168         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 169         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 170         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 171         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 172
 173         fix0             = 0.0;
 174         fiy0             = 0.0;
 175         fiz0             = 0.0;
 176         fix1             = 0.0;
 177         fiy1             = 0.0;
 178         fiz1             = 0.0;
 179         fix2             = 0.0;
 180         fiy2             = 0.0;
 181         fiz2             = 0.0;
 182         fix3             = 0.0;
 183         fiy3             = 0.0;
 184         fiz3             = 0.0;
 185
 186         /* Reset potential sums */
 187         velecsum         = 0.0;
 188         vvdwsum          = 0.0;
 189
 190         /* Start inner kernel loop */
 191         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 192         {
 193             /* Get j neighbor index, and coordinate index */
 194             jnr              = jjnr[jidx];
 195             j_coord_offset   = DIM*jnr;
 196
 197             /* load j atom coordinates */
 198             jx0              = x[j_coord_offset+DIM*0+XX];
 199             jy0              = x[j_coord_offset+DIM*0+YY];
 200             jz0              = x[j_coord_offset+DIM*0+ZZ];
 201             jx1              = x[j_coord_offset+DIM*1+XX];
 202             jy1              = x[j_coord_offset+DIM*1+YY];
 203             jz1              = x[j_coord_offset+DIM*1+ZZ];
 204             jx2              = x[j_coord_offset+DIM*2+XX];
 205             jy2              = x[j_coord_offset+DIM*2+YY];
 206             jz2              = x[j_coord_offset+DIM*2+ZZ];
 207             jx3              = x[j_coord_offset+DIM*3+XX];
 208             jy3              = x[j_coord_offset+DIM*3+YY];
 209             jz3              = x[j_coord_offset+DIM*3+ZZ];
 210
 211             /* Calculate displacement vector */
 212             dx00             = ix0 - jx0;
 213             dy00             = iy0 - jy0;
 214             dz00             = iz0 - jz0;
 215             dx11             = ix1 - jx1;
 216             dy11             = iy1 - jy1;
 217             dz11             = iz1 - jz1;
 218             dx12             = ix1 - jx2;
 219             dy12             = iy1 - jy2;
 220             dz12             = iz1 - jz2;
 221             dx13             = ix1 - jx3;
 222             dy13             = iy1 - jy3;
 223             dz13             = iz1 - jz3;
 224             dx21             = ix2 - jx1;
 225             dy21             = iy2 - jy1;
 226             dz21             = iz2 - jz1;
 227             dx22             = ix2 - jx2;
 228             dy22             = iy2 - jy2;
 229             dz22             = iz2 - jz2;
 230             dx23             = ix2 - jx3;
 231             dy23             = iy2 - jy3;
 232             dz23             = iz2 - jz3;
 233             dx31             = ix3 - jx1;
 234             dy31             = iy3 - jy1;
 235             dz31             = iz3 - jz1;
 236             dx32             = ix3 - jx2;
 237             dy32             = iy3 - jy2;
 238             dz32             = iz3 - jz2;
 239             dx33             = ix3 - jx3;
 240             dy33             = iy3 - jy3;
 241             dz33             = iz3 - jz3;
 242
 243             /* Calculate squared distance and things based on it */
 244             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 245             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 246             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 247             rsq13            = dx13*dx13+dy13*dy13+dz13*dz13;
 248             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 249             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 250             rsq23            = dx23*dx23+dy23*dy23+dz23*dz23;
 251             rsq31            = dx31*dx31+dy31*dy31+dz31*dz31;
 252             rsq32            = dx32*dx32+dy32*dy32+dz32*dz32;
 253             rsq33            = dx33*dx33+dy33*dy33+dz33*dz33;
 254
 255             rinv11           = gmx_invsqrt(rsq11);
 256             rinv12           = gmx_invsqrt(rsq12);
 257             rinv13           = gmx_invsqrt(rsq13);
 258             rinv21           = gmx_invsqrt(rsq21);
 259             rinv22           = gmx_invsqrt(rsq22);
 260             rinv23           = gmx_invsqrt(rsq23);
 261             rinv31           = gmx_invsqrt(rsq31);
 262             rinv32           = gmx_invsqrt(rsq32);
 263             rinv33           = gmx_invsqrt(rsq33);
 264
 265             rinvsq00         = 1.0/rsq00;
 266             rinvsq11         = rinv11*rinv11;
 267             rinvsq12         = rinv12*rinv12;
 268             rinvsq13         = rinv13*rinv13;
 269             rinvsq21         = rinv21*rinv21;
 270             rinvsq22         = rinv22*rinv22;
 271             rinvsq23         = rinv23*rinv23;
 272             rinvsq31         = rinv31*rinv31;
 273             rinvsq32         = rinv32*rinv32;
 274             rinvsq33         = rinv33*rinv33;
 275
 276             /**************************
 277              * CALCULATE INTERACTIONS *
 278              **************************/
 279
 280             if (rsq00<rcutoff2)
 281             {
 282
 283             /* LENNARD-JONES DISPERSION/REPULSION */
 284
 285             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 286             vvdw6            = c6_00*rinvsix;
 287             vvdw12           = c12_00*rinvsix*rinvsix;
 288             vvdw             = (vvdw12 - c12_00*sh_vdw_invrcut6*sh_vdw_invrcut6)*(1.0/12.0) - (vvdw6 - c6_00*sh_vdw_invrcut6)*(1.0/6.0);
 289             fvdw             = (vvdw12-vvdw6)*rinvsq00;
 290
 291             /* Update potential sums from outer loop */
 292             vvdwsum         += vvdw;
 293
 294             fscal            = fvdw;
 295
 296             /* Calculate temporary vectorial force */
 297             tx               = fscal*dx00;
 298             ty               = fscal*dy00;
 299             tz               = fscal*dz00;
 300
 301             /* Update vectorial force */
 302             fix0            += tx;
 303             fiy0            += ty;
 304             fiz0            += tz;
 305             f[j_coord_offset+DIM*0+XX] -= tx;
 306             f[j_coord_offset+DIM*0+YY] -= ty;
 307             f[j_coord_offset+DIM*0+ZZ] -= tz;
 308
 309             }
 310
 311             /**************************
 312              * CALCULATE INTERACTIONS *
 313              **************************/
 314
 315             if (rsq11<rcutoff2)
 316             {
 317
 318             /* REACTION-FIELD ELECTROSTATICS */
 319             velec            = qq11*(rinv11+krf*rsq11-crf);
 320             felec            = qq11*(rinv11*rinvsq11-krf2);
 321
 322             /* Update potential sums from outer loop */
 323             velecsum        += velec;
 324
 325             fscal            = felec;
 326
 327             /* Calculate temporary vectorial force */
 328             tx               = fscal*dx11;
 329             ty               = fscal*dy11;
 330             tz               = fscal*dz11;
 331
 332             /* Update vectorial force */
 333             fix1            += tx;
 334             fiy1            += ty;
 335             fiz1            += tz;
 336             f[j_coord_offset+DIM*1+XX] -= tx;
 337             f[j_coord_offset+DIM*1+YY] -= ty;
 338             f[j_coord_offset+DIM*1+ZZ] -= tz;
 339
 340             }
 341
 342             /**************************
 343              * CALCULATE INTERACTIONS *
 344              **************************/
 345
 346             if (rsq12<rcutoff2)
 347             {
 348
 349             /* REACTION-FIELD ELECTROSTATICS */
 350             velec            = qq12*(rinv12+krf*rsq12-crf);
 351             felec            = qq12*(rinv12*rinvsq12-krf2);
 352
 353             /* Update potential sums from outer loop */
 354             velecsum        += velec;
 355
 356             fscal            = felec;
 357
 358             /* Calculate temporary vectorial force */
 359             tx               = fscal*dx12;
 360             ty               = fscal*dy12;
 361             tz               = fscal*dz12;
 362
 363             /* Update vectorial force */
 364             fix1            += tx;
 365             fiy1            += ty;
 366             fiz1            += tz;
 367             f[j_coord_offset+DIM*2+XX] -= tx;
 368             f[j_coord_offset+DIM*2+YY] -= ty;
 369             f[j_coord_offset+DIM*2+ZZ] -= tz;
 370
 371             }
 372
 373             /**************************
 374              * CALCULATE INTERACTIONS *
 375              **************************/
 376
 377             if (rsq13<rcutoff2)
 378             {
 379
 380             /* REACTION-FIELD ELECTROSTATICS */
 381             velec            = qq13*(rinv13+krf*rsq13-crf);
 382             felec            = qq13*(rinv13*rinvsq13-krf2);
 383
 384             /* Update potential sums from outer loop */
 385             velecsum        += velec;
 386
 387             fscal            = felec;
 388
 389             /* Calculate temporary vectorial force */
 390             tx               = fscal*dx13;
 391             ty               = fscal*dy13;
 392             tz               = fscal*dz13;
 393
 394             /* Update vectorial force */
 395             fix1            += tx;
 396             fiy1            += ty;
 397             fiz1            += tz;
 398             f[j_coord_offset+DIM*3+XX] -= tx;
 399             f[j_coord_offset+DIM*3+YY] -= ty;
 400             f[j_coord_offset+DIM*3+ZZ] -= tz;
 401
 402             }
 403
 404             /**************************
 405              * CALCULATE INTERACTIONS *
 406              **************************/
 407
 408             if (rsq21<rcutoff2)
 409             {
 410
 411             /* REACTION-FIELD ELECTROSTATICS */
 412             velec            = qq21*(rinv21+krf*rsq21-crf);
 413             felec            = qq21*(rinv21*rinvsq21-krf2);
 414
 415             /* Update potential sums from outer loop */
 416             velecsum        += velec;
 417
 418             fscal            = felec;
 419
 420             /* Calculate temporary vectorial force */
 421             tx               = fscal*dx21;
 422             ty               = fscal*dy21;
 423             tz               = fscal*dz21;
 424
 425             /* Update vectorial force */
 426             fix2            += tx;
 427             fiy2            += ty;
 428             fiz2            += tz;
 429             f[j_coord_offset+DIM*1+XX] -= tx;
 430             f[j_coord_offset+DIM*1+YY] -= ty;
 431             f[j_coord_offset+DIM*1+ZZ] -= tz;
 432
 433             }
 434
 435             /**************************
 436              * CALCULATE INTERACTIONS *
 437              **************************/
 438
 439             if (rsq22<rcutoff2)
 440             {
 441
 442             /* REACTION-FIELD ELECTROSTATICS */
 443             velec            = qq22*(rinv22+krf*rsq22-crf);
 444             felec            = qq22*(rinv22*rinvsq22-krf2);
 445
 446             /* Update potential sums from outer loop */
 447             velecsum        += velec;
 448
 449             fscal            = felec;
 450
 451             /* Calculate temporary vectorial force */
 452             tx               = fscal*dx22;
 453             ty               = fscal*dy22;
 454             tz               = fscal*dz22;
 455
 456             /* Update vectorial force */
 457             fix2            += tx;
 458             fiy2            += ty;
 459             fiz2            += tz;
 460             f[j_coord_offset+DIM*2+XX] -= tx;
 461             f[j_coord_offset+DIM*2+YY] -= ty;
 462             f[j_coord_offset+DIM*2+ZZ] -= tz;
 463
 464             }
 465
 466             /**************************
 467              * CALCULATE INTERACTIONS *
 468              **************************/
 469
 470             if (rsq23<rcutoff2)
 471             {
 472
 473             /* REACTION-FIELD ELECTROSTATICS */
 474             velec            = qq23*(rinv23+krf*rsq23-crf);
 475             felec            = qq23*(rinv23*rinvsq23-krf2);
 476
 477             /* Update potential sums from outer loop */
 478             velecsum        += velec;
 479
 480             fscal            = felec;
 481
 482             /* Calculate temporary vectorial force */
 483             tx               = fscal*dx23;
 484             ty               = fscal*dy23;
 485             tz               = fscal*dz23;
 486
 487             /* Update vectorial force */
 488             fix2            += tx;
 489             fiy2            += ty;
 490             fiz2            += tz;
 491             f[j_coord_offset+DIM*3+XX] -= tx;
 492             f[j_coord_offset+DIM*3+YY] -= ty;
 493             f[j_coord_offset+DIM*3+ZZ] -= tz;
 494
 495             }
 496
 497             /**************************
 498              * CALCULATE INTERACTIONS *
 499              **************************/
 500
 501             if (rsq31<rcutoff2)
 502             {
 503
 504             /* REACTION-FIELD ELECTROSTATICS */
 505             velec            = qq31*(rinv31+krf*rsq31-crf);
 506             felec            = qq31*(rinv31*rinvsq31-krf2);
 507
 508             /* Update potential sums from outer loop */
 509             velecsum        += velec;
 510
 511             fscal            = felec;
 512
 513             /* Calculate temporary vectorial force */
 514             tx               = fscal*dx31;
 515             ty               = fscal*dy31;
 516             tz               = fscal*dz31;
 517
 518             /* Update vectorial force */
 519             fix3            += tx;
 520             fiy3            += ty;
 521             fiz3            += tz;
 522             f[j_coord_offset+DIM*1+XX] -= tx;
 523             f[j_coord_offset+DIM*1+YY] -= ty;
 524             f[j_coord_offset+DIM*1+ZZ] -= tz;
 525
 526             }
 527
 528             /**************************
 529              * CALCULATE INTERACTIONS *
 530              **************************/
 531
 532             if (rsq32<rcutoff2)
 533             {
 534
 535             /* REACTION-FIELD ELECTROSTATICS */
 536             velec            = qq32*(rinv32+krf*rsq32-crf);
 537             felec            = qq32*(rinv32*rinvsq32-krf2);
 538
 539             /* Update potential sums from outer loop */
 540             velecsum        += velec;
 541
 542             fscal            = felec;
 543
 544             /* Calculate temporary vectorial force */
 545             tx               = fscal*dx32;
 546             ty               = fscal*dy32;
 547             tz               = fscal*dz32;
 548
 549             /* Update vectorial force */
 550             fix3            += tx;
 551             fiy3            += ty;
 552             fiz3            += tz;
 553             f[j_coord_offset+DIM*2+XX] -= tx;
 554             f[j_coord_offset+DIM*2+YY] -= ty;
 555             f[j_coord_offset+DIM*2+ZZ] -= tz;
 556
 557             }
 558
 559             /**************************
 560              * CALCULATE INTERACTIONS *
 561              **************************/
 562
 563             if (rsq33<rcutoff2)
 564             {
 565
 566             /* REACTION-FIELD ELECTROSTATICS */
 567             velec            = qq33*(rinv33+krf*rsq33-crf);
 568             felec            = qq33*(rinv33*rinvsq33-krf2);
 569
 570             /* Update potential sums from outer loop */
 571             velecsum        += velec;
 572
 573             fscal            = felec;
 574
 575             /* Calculate temporary vectorial force */
 576             tx               = fscal*dx33;
 577             ty               = fscal*dy33;
 578             tz               = fscal*dz33;
 579
 580             /* Update vectorial force */
 581             fix3            += tx;
 582             fiy3            += ty;
 583             fiz3            += tz;
 584             f[j_coord_offset+DIM*3+XX] -= tx;
 585             f[j_coord_offset+DIM*3+YY] -= ty;
 586             f[j_coord_offset+DIM*3+ZZ] -= tz;
 587
 588             }
 589
 590             /* Inner loop uses 316 flops */
 591         }
 592         /* End of innermost loop */
 593
 594         tx = ty = tz = 0;
 595         f[i_coord_offset+DIM*0+XX] += fix0;
 596         f[i_coord_offset+DIM*0+YY] += fiy0;
 597         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 598         tx                         += fix0;
 599         ty                         += fiy0;
 600         tz                         += fiz0;
 601         f[i_coord_offset+DIM*1+XX] += fix1;
 602         f[i_coord_offset+DIM*1+YY] += fiy1;
 603         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 604         tx                         += fix1;
 605         ty                         += fiy1;
 606         tz                         += fiz1;
 607         f[i_coord_offset+DIM*2+XX] += fix2;
 608         f[i_coord_offset+DIM*2+YY] += fiy2;
 609         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 610         tx                         += fix2;
 611         ty                         += fiy2;
 612         tz                         += fiz2;
 613         f[i_coord_offset+DIM*3+XX] += fix3;
 614         f[i_coord_offset+DIM*3+YY] += fiy3;
 615         f[i_coord_offset+DIM*3+ZZ] += fiz3;
 616         tx                         += fix3;
 617         ty                         += fiy3;
 618         tz                         += fiz3;
 619         fshift[i_shift_offset+XX]  += tx;
 620         fshift[i_shift_offset+YY]  += ty;
 621         fshift[i_shift_offset+ZZ]  += tz;
 622
 623         ggid                        = gid[iidx];
 624         /* Update potential energies */
 625         kernel_data->energygrp_elec[ggid] += velecsum;
 626         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 627
 628         /* Increment number of inner iterations */
 629         inneriter                  += j_index_end - j_index_start;
 630
 631         /* Outer loop uses 41 flops */
 632     }
 633
 634     /* Increment number of outer iterations */
 635     outeriter        += nri;
 636
 637     /* Update outer/inner flops */
 638
 639     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*41 + inneriter*316);
 640 }
 641 /*
 642  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwLJSh_GeomW4W4_F_c
 643  * Electrostatics interaction: ReactionField
 644  * VdW interaction:            LennardJones
 645  * Geometry:                   Water4-Water4
 646  * Calculate force/pot:        Force
 647  */
 648 void
 649 nb_kernel_ElecRFCut_VdwLJSh_GeomW4W4_F_c
 650                     (t_nblist * gmx_restrict                nlist,
 651                      rvec * gmx_restrict                    xx,
 652                      rvec * gmx_restrict                    ff,
 653                      t_forcerec * gmx_restrict              fr,
 654                      t_mdatoms * gmx_restrict               mdatoms,
 655                      nb_kernel_data_t * gmx_restrict        kernel_data,
 656                      t_nrnb * gmx_restrict                  nrnb)
 657 {
 658     int              i_shift_offset,i_coord_offset,j_coord_offset;
 659     int              j_index_start,j_index_end;
 660     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 661     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 662     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 663     real             *shiftvec,*fshift,*x,*f;
 664     int              vdwioffset0;
 665     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 666     int              vdwioffset1;
 667     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 668     int              vdwioffset2;
 669     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 670     int              vdwioffset3;
 671     real             ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 672     int              vdwjidx0;
 673     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 674     int              vdwjidx1;
 675     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
 676     int              vdwjidx2;
 677     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
 678     int              vdwjidx3;
 679     real             jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
 680     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 681     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
 682     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
 683     real             dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13,cexp1_13,cexp2_13;
 684     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
 685     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
 686     real             dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23,cexp1_23,cexp2_23;
 687     real             dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31,cexp1_31,cexp2_31;
 688     real             dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32,cexp1_32,cexp2_32;
 689     real             dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33,cexp1_33,cexp2_33;
 690     real             velec,felec,velecsum,facel,crf,krf,krf2;
 691     real             *charge;
 692     int              nvdwtype;
 693     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 694     int              *vdwtype;
 695     real             *vdwparam;
 696
 697     x                = xx[0];
 698     f                = ff[0];
 699
 700     nri              = nlist->nri;
 701     iinr             = nlist->iinr;
 702     jindex           = nlist->jindex;
 703     jjnr             = nlist->jjnr;
 704     shiftidx         = nlist->shift;
 705     gid              = nlist->gid;
 706     shiftvec         = fr->shift_vec[0];
 707     fshift           = fr->fshift[0];
 708     facel            = fr->epsfac;
 709     charge           = mdatoms->chargeA;
 710     krf              = fr->ic->k_rf;
 711     krf2             = krf*2.0;
 712     crf              = fr->ic->c_rf;
 713     nvdwtype         = fr->ntype;
 714     vdwparam         = fr->nbfp;
 715     vdwtype          = mdatoms->typeA;
 716
 717     /* Setup water-specific parameters */
 718     inr              = nlist->iinr[0];
 719     iq1              = facel*charge[inr+1];
 720     iq2              = facel*charge[inr+2];
 721     iq3              = facel*charge[inr+3];
 722     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 723
 724     jq1              = charge[inr+1];
 725     jq2              = charge[inr+2];
 726     jq3              = charge[inr+3];
 727     vdwjidx0         = 2*vdwtype[inr+0];
 728     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 729     c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 730     qq11             = iq1*jq1;
 731     qq12             = iq1*jq2;
 732     qq13             = iq1*jq3;
 733     qq21             = iq2*jq1;
 734     qq22             = iq2*jq2;
 735     qq23             = iq2*jq3;
 736     qq31             = iq3*jq1;
 737     qq32             = iq3*jq2;
 738     qq33             = iq3*jq3;
 739
 740     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 741     rcutoff          = fr->rcoulomb;
 742     rcutoff2         = rcutoff*rcutoff;
 743
 744     sh_vdw_invrcut6  = fr->ic->sh_invrc6;
 745     rvdw             = fr->rvdw;
 746
 747     outeriter        = 0;
 748     inneriter        = 0;
 749
 750     /* Start outer loop over neighborlists */
 751     for(iidx=0; iidx<nri; iidx++)
 752     {
 753         /* Load shift vector for this list */
 754         i_shift_offset   = DIM*shiftidx[iidx];
 755         shX              = shiftvec[i_shift_offset+XX];
 756         shY              = shiftvec[i_shift_offset+YY];
 757         shZ              = shiftvec[i_shift_offset+ZZ];
 758
 759         /* Load limits for loop over neighbors */
 760         j_index_start    = jindex[iidx];
 761         j_index_end      = jindex[iidx+1];
 762
 763         /* Get outer coordinate index */
 764         inr              = iinr[iidx];
 765         i_coord_offset   = DIM*inr;
 766
 767         /* Load i particle coords and add shift vector */
 768         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 769         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 770         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 771         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 772         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 773         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 774         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 775         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 776         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 777         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 778         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 779         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 780
 781         fix0             = 0.0;
 782         fiy0             = 0.0;
 783         fiz0             = 0.0;
 784         fix1             = 0.0;
 785         fiy1             = 0.0;
 786         fiz1             = 0.0;
 787         fix2             = 0.0;
 788         fiy2             = 0.0;
 789         fiz2             = 0.0;
 790         fix3             = 0.0;
 791         fiy3             = 0.0;
 792         fiz3             = 0.0;
 793
 794         /* Start inner kernel loop */
 795         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 796         {
 797             /* Get j neighbor index, and coordinate index */
 798             jnr              = jjnr[jidx];
 799             j_coord_offset   = DIM*jnr;
 800
 801             /* load j atom coordinates */
 802             jx0              = x[j_coord_offset+DIM*0+XX];
 803             jy0              = x[j_coord_offset+DIM*0+YY];
 804             jz0              = x[j_coord_offset+DIM*0+ZZ];
 805             jx1              = x[j_coord_offset+DIM*1+XX];
 806             jy1              = x[j_coord_offset+DIM*1+YY];
 807             jz1              = x[j_coord_offset+DIM*1+ZZ];
 808             jx2              = x[j_coord_offset+DIM*2+XX];
 809             jy2              = x[j_coord_offset+DIM*2+YY];
 810             jz2              = x[j_coord_offset+DIM*2+ZZ];
 811             jx3              = x[j_coord_offset+DIM*3+XX];
 812             jy3              = x[j_coord_offset+DIM*3+YY];
 813             jz3              = x[j_coord_offset+DIM*3+ZZ];
 814
 815             /* Calculate displacement vector */
 816             dx00             = ix0 - jx0;
 817             dy00             = iy0 - jy0;
 818             dz00             = iz0 - jz0;
 819             dx11             = ix1 - jx1;
 820             dy11             = iy1 - jy1;
 821             dz11             = iz1 - jz1;
 822             dx12             = ix1 - jx2;
 823             dy12             = iy1 - jy2;
 824             dz12             = iz1 - jz2;
 825             dx13             = ix1 - jx3;
 826             dy13             = iy1 - jy3;
 827             dz13             = iz1 - jz3;
 828             dx21             = ix2 - jx1;
 829             dy21             = iy2 - jy1;
 830             dz21             = iz2 - jz1;
 831             dx22             = ix2 - jx2;
 832             dy22             = iy2 - jy2;
 833             dz22             = iz2 - jz2;
 834             dx23             = ix2 - jx3;
 835             dy23             = iy2 - jy3;
 836             dz23             = iz2 - jz3;
 837             dx31             = ix3 - jx1;
 838             dy31             = iy3 - jy1;
 839             dz31             = iz3 - jz1;
 840             dx32             = ix3 - jx2;
 841             dy32             = iy3 - jy2;
 842             dz32             = iz3 - jz2;
 843             dx33             = ix3 - jx3;
 844             dy33             = iy3 - jy3;
 845             dz33             = iz3 - jz3;
 846
 847             /* Calculate squared distance and things based on it */
 848             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 849             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 850             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 851             rsq13            = dx13*dx13+dy13*dy13+dz13*dz13;
 852             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 853             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 854             rsq23            = dx23*dx23+dy23*dy23+dz23*dz23;
 855             rsq31            = dx31*dx31+dy31*dy31+dz31*dz31;
 856             rsq32            = dx32*dx32+dy32*dy32+dz32*dz32;
 857             rsq33            = dx33*dx33+dy33*dy33+dz33*dz33;
 858
 859             rinv11           = gmx_invsqrt(rsq11);
 860             rinv12           = gmx_invsqrt(rsq12);
 861             rinv13           = gmx_invsqrt(rsq13);
 862             rinv21           = gmx_invsqrt(rsq21);
 863             rinv22           = gmx_invsqrt(rsq22);
 864             rinv23           = gmx_invsqrt(rsq23);
 865             rinv31           = gmx_invsqrt(rsq31);
 866             rinv32           = gmx_invsqrt(rsq32);
 867             rinv33           = gmx_invsqrt(rsq33);
 868
 869             rinvsq00         = 1.0/rsq00;
 870             rinvsq11         = rinv11*rinv11;
 871             rinvsq12         = rinv12*rinv12;
 872             rinvsq13         = rinv13*rinv13;
 873             rinvsq21         = rinv21*rinv21;
 874             rinvsq22         = rinv22*rinv22;
 875             rinvsq23         = rinv23*rinv23;
 876             rinvsq31         = rinv31*rinv31;
 877             rinvsq32         = rinv32*rinv32;
 878             rinvsq33         = rinv33*rinv33;
 879
 880             /**************************
 881              * CALCULATE INTERACTIONS *
 882              **************************/
 883
 884             if (rsq00<rcutoff2)
 885             {
 886
 887             /* LENNARD-JONES DISPERSION/REPULSION */
 888
 889             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 890             fvdw             = (c12_00*rinvsix-c6_00)*rinvsix*rinvsq00;
 891
 892             fscal            = fvdw;
 893
 894             /* Calculate temporary vectorial force */
 895             tx               = fscal*dx00;
 896             ty               = fscal*dy00;
 897             tz               = fscal*dz00;
 898
 899             /* Update vectorial force */
 900             fix0            += tx;
 901             fiy0            += ty;
 902             fiz0            += tz;
 903             f[j_coord_offset+DIM*0+XX] -= tx;
 904             f[j_coord_offset+DIM*0+YY] -= ty;
 905             f[j_coord_offset+DIM*0+ZZ] -= tz;
 906
 907             }
 908
 909             /**************************
 910              * CALCULATE INTERACTIONS *
 911              **************************/
 912
 913             if (rsq11<rcutoff2)
 914             {
 915
 916             /* REACTION-FIELD ELECTROSTATICS */
 917             felec            = qq11*(rinv11*rinvsq11-krf2);
 918
 919             fscal            = felec;
 920
 921             /* Calculate temporary vectorial force */
 922             tx               = fscal*dx11;
 923             ty               = fscal*dy11;
 924             tz               = fscal*dz11;
 925
 926             /* Update vectorial force */
 927             fix1            += tx;
 928             fiy1            += ty;
 929             fiz1            += tz;
 930             f[j_coord_offset+DIM*1+XX] -= tx;
 931             f[j_coord_offset+DIM*1+YY] -= ty;
 932             f[j_coord_offset+DIM*1+ZZ] -= tz;
 933
 934             }
 935
 936             /**************************
 937              * CALCULATE INTERACTIONS *
 938              **************************/
 939
 940             if (rsq12<rcutoff2)
 941             {
 942
 943             /* REACTION-FIELD ELECTROSTATICS */
 944             felec            = qq12*(rinv12*rinvsq12-krf2);
 945
 946             fscal            = felec;
 947
 948             /* Calculate temporary vectorial force */
 949             tx               = fscal*dx12;
 950             ty               = fscal*dy12;
 951             tz               = fscal*dz12;
 952
 953             /* Update vectorial force */
 954             fix1            += tx;
 955             fiy1            += ty;
 956             fiz1            += tz;
 957             f[j_coord_offset+DIM*2+XX] -= tx;
 958             f[j_coord_offset+DIM*2+YY] -= ty;
 959             f[j_coord_offset+DIM*2+ZZ] -= tz;
 960
 961             }
 962
 963             /**************************
 964              * CALCULATE INTERACTIONS *
 965              **************************/
 966
 967             if (rsq13<rcutoff2)
 968             {
 969
 970             /* REACTION-FIELD ELECTROSTATICS */
 971             felec            = qq13*(rinv13*rinvsq13-krf2);
 972
 973             fscal            = felec;
 974
 975             /* Calculate temporary vectorial force */
 976             tx               = fscal*dx13;
 977             ty               = fscal*dy13;
 978             tz               = fscal*dz13;
 979
 980             /* Update vectorial force */
 981             fix1            += tx;
 982             fiy1            += ty;
 983             fiz1            += tz;
 984             f[j_coord_offset+DIM*3+XX] -= tx;
 985             f[j_coord_offset+DIM*3+YY] -= ty;
 986             f[j_coord_offset+DIM*3+ZZ] -= tz;
 987
 988             }
 989
 990             /**************************
 991              * CALCULATE INTERACTIONS *
 992              **************************/
 993
 994             if (rsq21<rcutoff2)
 995             {
 996
 997             /* REACTION-FIELD ELECTROSTATICS */
 998             felec            = qq21*(rinv21*rinvsq21-krf2);
 999
1000             fscal            = felec;
1001
1002             /* Calculate temporary vectorial force */
1003             tx               = fscal*dx21;
1004             ty               = fscal*dy21;
1005             tz               = fscal*dz21;
1006
1007             /* Update vectorial force */
1008             fix2            += tx;
1009             fiy2            += ty;
1010             fiz2            += tz;
1011             f[j_coord_offset+DIM*1+XX] -= tx;
1012             f[j_coord_offset+DIM*1+YY] -= ty;
1013             f[j_coord_offset+DIM*1+ZZ] -= tz;
1014
1015             }
1016
1017             /**************************
1018              * CALCULATE INTERACTIONS *
1019              **************************/
1020
1021             if (rsq22<rcutoff2)
1022             {
1023
1024             /* REACTION-FIELD ELECTROSTATICS */
1025             felec            = qq22*(rinv22*rinvsq22-krf2);
1026
1027             fscal            = felec;
1028
1029             /* Calculate temporary vectorial force */
1030             tx               = fscal*dx22;
1031             ty               = fscal*dy22;
1032             tz               = fscal*dz22;
1033
1034             /* Update vectorial force */
1035             fix2            += tx;
1036             fiy2            += ty;
1037             fiz2            += tz;
1038             f[j_coord_offset+DIM*2+XX] -= tx;
1039             f[j_coord_offset+DIM*2+YY] -= ty;
1040             f[j_coord_offset+DIM*2+ZZ] -= tz;
1041
1042             }
1043
1044             /**************************
1045              * CALCULATE INTERACTIONS *
1046              **************************/
1047
1048             if (rsq23<rcutoff2)
1049             {
1050
1051             /* REACTION-FIELD ELECTROSTATICS */
1052             felec            = qq23*(rinv23*rinvsq23-krf2);
1053
1054             fscal            = felec;
1055
1056             /* Calculate temporary vectorial force */
1057             tx               = fscal*dx23;
1058             ty               = fscal*dy23;
1059             tz               = fscal*dz23;
1060
1061             /* Update vectorial force */
1062             fix2            += tx;
1063             fiy2            += ty;
1064             fiz2            += tz;
1065             f[j_coord_offset+DIM*3+XX] -= tx;
1066             f[j_coord_offset+DIM*3+YY] -= ty;
1067             f[j_coord_offset+DIM*3+ZZ] -= tz;
1068
1069             }
1070
1071             /**************************
1072              * CALCULATE INTERACTIONS *
1073              **************************/
1074
1075             if (rsq31<rcutoff2)
1076             {
1077
1078             /* REACTION-FIELD ELECTROSTATICS */
1079             felec            = qq31*(rinv31*rinvsq31-krf2);
1080
1081             fscal            = felec;
1082
1083             /* Calculate temporary vectorial force */
1084             tx               = fscal*dx31;
1085             ty               = fscal*dy31;
1086             tz               = fscal*dz31;
1087
1088             /* Update vectorial force */
1089             fix3            += tx;
1090             fiy3            += ty;
1091             fiz3            += tz;
1092             f[j_coord_offset+DIM*1+XX] -= tx;
1093             f[j_coord_offset+DIM*1+YY] -= ty;
1094             f[j_coord_offset+DIM*1+ZZ] -= tz;
1095
1096             }
1097
1098             /**************************
1099              * CALCULATE INTERACTIONS *
1100              **************************/
1101
1102             if (rsq32<rcutoff2)
1103             {
1104
1105             /* REACTION-FIELD ELECTROSTATICS */
1106             felec            = qq32*(rinv32*rinvsq32-krf2);
1107
1108             fscal            = felec;
1109
1110             /* Calculate temporary vectorial force */
1111             tx               = fscal*dx32;
1112             ty               = fscal*dy32;
1113             tz               = fscal*dz32;
1114
1115             /* Update vectorial force */
1116             fix3            += tx;
1117             fiy3            += ty;
1118             fiz3            += tz;
1119             f[j_coord_offset+DIM*2+XX] -= tx;
1120             f[j_coord_offset+DIM*2+YY] -= ty;
1121             f[j_coord_offset+DIM*2+ZZ] -= tz;
1122
1123             }
1124
1125             /**************************
1126              * CALCULATE INTERACTIONS *
1127              **************************/
1128
1129             if (rsq33<rcutoff2)
1130             {
1131
1132             /* REACTION-FIELD ELECTROSTATICS */
1133             felec            = qq33*(rinv33*rinvsq33-krf2);
1134
1135             fscal            = felec;
1136
1137             /* Calculate temporary vectorial force */
1138             tx               = fscal*dx33;
1139             ty               = fscal*dy33;
1140             tz               = fscal*dz33;
1141
1142             /* Update vectorial force */
1143             fix3            += tx;
1144             fiy3            += ty;
1145             fiz3            += tz;
1146             f[j_coord_offset+DIM*3+XX] -= tx;
1147             f[j_coord_offset+DIM*3+YY] -= ty;
1148             f[j_coord_offset+DIM*3+ZZ] -= tz;
1149
1150             }
1151
1152             /* Inner loop uses 261 flops */
1153         }
1154         /* End of innermost loop */
1155
1156         tx = ty = tz = 0;
1157         f[i_coord_offset+DIM*0+XX] += fix0;
1158         f[i_coord_offset+DIM*0+YY] += fiy0;
1159         f[i_coord_offset+DIM*0+ZZ] += fiz0;
1160         tx                         += fix0;
1161         ty                         += fiy0;
1162         tz                         += fiz0;
1163         f[i_coord_offset+DIM*1+XX] += fix1;
1164         f[i_coord_offset+DIM*1+YY] += fiy1;
1165         f[i_coord_offset+DIM*1+ZZ] += fiz1;
1166         tx                         += fix1;
1167         ty                         += fiy1;
1168         tz                         += fiz1;
1169         f[i_coord_offset+DIM*2+XX] += fix2;
1170         f[i_coord_offset+DIM*2+YY] += fiy2;
1171         f[i_coord_offset+DIM*2+ZZ] += fiz2;
1172         tx                         += fix2;
1173         ty                         += fiy2;
1174         tz                         += fiz2;
1175         f[i_coord_offset+DIM*3+XX] += fix3;
1176         f[i_coord_offset+DIM*3+YY] += fiy3;
1177         f[i_coord_offset+DIM*3+ZZ] += fiz3;
1178         tx                         += fix3;
1179         ty                         += fiy3;
1180         tz                         += fiz3;
1181         fshift[i_shift_offset+XX]  += tx;
1182         fshift[i_shift_offset+YY]  += ty;
1183         fshift[i_shift_offset+ZZ]  += tz;
1184
1185         /* Increment number of inner iterations */
1186         inneriter                  += j_index_end - j_index_start;
1187
1188         /* Outer loop uses 39 flops */
1189     }
1190
1191     /* Increment number of outer iterations */
1192     outeriter        += nri;
1193
1194     /* Update outer/inner flops */
1195
1196     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*39 + inneriter*261);
1197 }