src/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecRFCut_VdwBhamSh_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_VdwBhamSh_GeomW4W4_VF_c
  35  * Electrostatics interaction: ReactionField
  36  * VdW interaction:            Buckingham
  37  * Geometry:                   Water4-Water4
  38  * Calculate force/pot:        PotentialAndForce
  39  */
  40 void
  41 nb_kernel_ElecRFCut_VdwBhamSh_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      = 3*nvdwtype*vdwtype[inr+0];
 115
 116     jq1              = charge[inr+1];
 117     jq2              = charge[inr+2];
 118     jq3              = charge[inr+3];
 119     vdwjidx0         = 3*vdwtype[inr+0];
 120     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 121     cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 122     cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 123     qq11             = iq1*jq1;
 124     qq12             = iq1*jq2;
 125     qq13             = iq1*jq3;
 126     qq21             = iq2*jq1;
 127     qq22             = iq2*jq2;
 128     qq23             = iq2*jq3;
 129     qq31             = iq3*jq1;
 130     qq32             = iq3*jq2;
 131     qq33             = iq3*jq3;
 132
 133     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 134     rcutoff          = fr->rcoulomb;
 135     rcutoff2         = rcutoff*rcutoff;
 136
 137     sh_vdw_invrcut6  = fr->ic->sh_invrc6;
 138     rvdw             = fr->rvdw;
 139
 140     outeriter        = 0;
 141     inneriter        = 0;
 142
 143     /* Start outer loop over neighborlists */
 144     for(iidx=0; iidx<nri; iidx++)
 145     {
 146         /* Load shift vector for this list */
 147         i_shift_offset   = DIM*shiftidx[iidx];
 148         shX              = shiftvec[i_shift_offset+XX];
 149         shY              = shiftvec[i_shift_offset+YY];
 150         shZ              = shiftvec[i_shift_offset+ZZ];
 151
 152         /* Load limits for loop over neighbors */
 153         j_index_start    = jindex[iidx];
 154         j_index_end      = jindex[iidx+1];
 155
 156         /* Get outer coordinate index */
 157         inr              = iinr[iidx];
 158         i_coord_offset   = DIM*inr;
 159
 160         /* Load i particle coords and add shift vector */
 161         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 162         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 163         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 164         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 165         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 166         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 167         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 168         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 169         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 170         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 171         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 172         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 173
 174         fix0             = 0.0;
 175         fiy0             = 0.0;
 176         fiz0             = 0.0;
 177         fix1             = 0.0;
 178         fiy1             = 0.0;
 179         fiz1             = 0.0;
 180         fix2             = 0.0;
 181         fiy2             = 0.0;
 182         fiz2             = 0.0;
 183         fix3             = 0.0;
 184         fiy3             = 0.0;
 185         fiz3             = 0.0;
 186
 187         /* Reset potential sums */
 188         velecsum         = 0.0;
 189         vvdwsum          = 0.0;
 190
 191         /* Start inner kernel loop */
 192         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 193         {
 194             /* Get j neighbor index, and coordinate index */
 195             jnr              = jjnr[jidx];
 196             j_coord_offset   = DIM*jnr;
 197
 198             /* load j atom coordinates */
 199             jx0              = x[j_coord_offset+DIM*0+XX];
 200             jy0              = x[j_coord_offset+DIM*0+YY];
 201             jz0              = x[j_coord_offset+DIM*0+ZZ];
 202             jx1              = x[j_coord_offset+DIM*1+XX];
 203             jy1              = x[j_coord_offset+DIM*1+YY];
 204             jz1              = x[j_coord_offset+DIM*1+ZZ];
 205             jx2              = x[j_coord_offset+DIM*2+XX];
 206             jy2              = x[j_coord_offset+DIM*2+YY];
 207             jz2              = x[j_coord_offset+DIM*2+ZZ];
 208             jx3              = x[j_coord_offset+DIM*3+XX];
 209             jy3              = x[j_coord_offset+DIM*3+YY];
 210             jz3              = x[j_coord_offset+DIM*3+ZZ];
 211
 212             /* Calculate displacement vector */
 213             dx00             = ix0 - jx0;
 214             dy00             = iy0 - jy0;
 215             dz00             = iz0 - jz0;
 216             dx11             = ix1 - jx1;
 217             dy11             = iy1 - jy1;
 218             dz11             = iz1 - jz1;
 219             dx12             = ix1 - jx2;
 220             dy12             = iy1 - jy2;
 221             dz12             = iz1 - jz2;
 222             dx13             = ix1 - jx3;
 223             dy13             = iy1 - jy3;
 224             dz13             = iz1 - jz3;
 225             dx21             = ix2 - jx1;
 226             dy21             = iy2 - jy1;
 227             dz21             = iz2 - jz1;
 228             dx22             = ix2 - jx2;
 229             dy22             = iy2 - jy2;
 230             dz22             = iz2 - jz2;
 231             dx23             = ix2 - jx3;
 232             dy23             = iy2 - jy3;
 233             dz23             = iz2 - jz3;
 234             dx31             = ix3 - jx1;
 235             dy31             = iy3 - jy1;
 236             dz31             = iz3 - jz1;
 237             dx32             = ix3 - jx2;
 238             dy32             = iy3 - jy2;
 239             dz32             = iz3 - jz2;
 240             dx33             = ix3 - jx3;
 241             dy33             = iy3 - jy3;
 242             dz33             = iz3 - jz3;
 243
 244             /* Calculate squared distance and things based on it */
 245             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 246             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 247             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 248             rsq13            = dx13*dx13+dy13*dy13+dz13*dz13;
 249             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 250             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 251             rsq23            = dx23*dx23+dy23*dy23+dz23*dz23;
 252             rsq31            = dx31*dx31+dy31*dy31+dz31*dz31;
 253             rsq32            = dx32*dx32+dy32*dy32+dz32*dz32;
 254             rsq33            = dx33*dx33+dy33*dy33+dz33*dz33;
 255
 256             rinv00           = gmx_invsqrt(rsq00);
 257             rinv11           = gmx_invsqrt(rsq11);
 258             rinv12           = gmx_invsqrt(rsq12);
 259             rinv13           = gmx_invsqrt(rsq13);
 260             rinv21           = gmx_invsqrt(rsq21);
 261             rinv22           = gmx_invsqrt(rsq22);
 262             rinv23           = gmx_invsqrt(rsq23);
 263             rinv31           = gmx_invsqrt(rsq31);
 264             rinv32           = gmx_invsqrt(rsq32);
 265             rinv33           = gmx_invsqrt(rsq33);
 266
 267             rinvsq00         = rinv00*rinv00;
 268             rinvsq11         = rinv11*rinv11;
 269             rinvsq12         = rinv12*rinv12;
 270             rinvsq13         = rinv13*rinv13;
 271             rinvsq21         = rinv21*rinv21;
 272             rinvsq22         = rinv22*rinv22;
 273             rinvsq23         = rinv23*rinv23;
 274             rinvsq31         = rinv31*rinv31;
 275             rinvsq32         = rinv32*rinv32;
 276             rinvsq33         = rinv33*rinv33;
 277
 278             /**************************
 279              * CALCULATE INTERACTIONS *
 280              **************************/
 281
 282             if (rsq00<rcutoff2)
 283             {
 284
 285             r00              = rsq00*rinv00;
 286
 287             /* BUCKINGHAM DISPERSION/REPULSION */
 288             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 289             vvdw6            = c6_00*rinvsix;
 290             br               = cexp2_00*r00;
 291             vvdwexp          = cexp1_00*exp(-br);
 292             vvdw             = (vvdwexp-cexp1_00*exp(-cexp2_00*rvdw)) - (vvdw6 - c6_00*sh_vdw_invrcut6)*(1.0/6.0);
 293             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 294
 295             /* Update potential sums from outer loop */
 296             vvdwsum         += vvdw;
 297
 298             fscal            = fvdw;
 299
 300             /* Calculate temporary vectorial force */
 301             tx               = fscal*dx00;
 302             ty               = fscal*dy00;
 303             tz               = fscal*dz00;
 304
 305             /* Update vectorial force */
 306             fix0            += tx;
 307             fiy0            += ty;
 308             fiz0            += tz;
 309             f[j_coord_offset+DIM*0+XX] -= tx;
 310             f[j_coord_offset+DIM*0+YY] -= ty;
 311             f[j_coord_offset+DIM*0+ZZ] -= tz;
 312
 313             }
 314
 315             /**************************
 316              * CALCULATE INTERACTIONS *
 317              **************************/
 318
 319             if (rsq11<rcutoff2)
 320             {
 321
 322             /* REACTION-FIELD ELECTROSTATICS */
 323             velec            = qq11*(rinv11+krf*rsq11-crf);
 324             felec            = qq11*(rinv11*rinvsq11-krf2);
 325
 326             /* Update potential sums from outer loop */
 327             velecsum        += velec;
 328
 329             fscal            = felec;
 330
 331             /* Calculate temporary vectorial force */
 332             tx               = fscal*dx11;
 333             ty               = fscal*dy11;
 334             tz               = fscal*dz11;
 335
 336             /* Update vectorial force */
 337             fix1            += tx;
 338             fiy1            += ty;
 339             fiz1            += tz;
 340             f[j_coord_offset+DIM*1+XX] -= tx;
 341             f[j_coord_offset+DIM*1+YY] -= ty;
 342             f[j_coord_offset+DIM*1+ZZ] -= tz;
 343
 344             }
 345
 346             /**************************
 347              * CALCULATE INTERACTIONS *
 348              **************************/
 349
 350             if (rsq12<rcutoff2)
 351             {
 352
 353             /* REACTION-FIELD ELECTROSTATICS */
 354             velec            = qq12*(rinv12+krf*rsq12-crf);
 355             felec            = qq12*(rinv12*rinvsq12-krf2);
 356
 357             /* Update potential sums from outer loop */
 358             velecsum        += velec;
 359
 360             fscal            = felec;
 361
 362             /* Calculate temporary vectorial force */
 363             tx               = fscal*dx12;
 364             ty               = fscal*dy12;
 365             tz               = fscal*dz12;
 366
 367             /* Update vectorial force */
 368             fix1            += tx;
 369             fiy1            += ty;
 370             fiz1            += tz;
 371             f[j_coord_offset+DIM*2+XX] -= tx;
 372             f[j_coord_offset+DIM*2+YY] -= ty;
 373             f[j_coord_offset+DIM*2+ZZ] -= tz;
 374
 375             }
 376
 377             /**************************
 378              * CALCULATE INTERACTIONS *
 379              **************************/
 380
 381             if (rsq13<rcutoff2)
 382             {
 383
 384             /* REACTION-FIELD ELECTROSTATICS */
 385             velec            = qq13*(rinv13+krf*rsq13-crf);
 386             felec            = qq13*(rinv13*rinvsq13-krf2);
 387
 388             /* Update potential sums from outer loop */
 389             velecsum        += velec;
 390
 391             fscal            = felec;
 392
 393             /* Calculate temporary vectorial force */
 394             tx               = fscal*dx13;
 395             ty               = fscal*dy13;
 396             tz               = fscal*dz13;
 397
 398             /* Update vectorial force */
 399             fix1            += tx;
 400             fiy1            += ty;
 401             fiz1            += tz;
 402             f[j_coord_offset+DIM*3+XX] -= tx;
 403             f[j_coord_offset+DIM*3+YY] -= ty;
 404             f[j_coord_offset+DIM*3+ZZ] -= tz;
 405
 406             }
 407
 408             /**************************
 409              * CALCULATE INTERACTIONS *
 410              **************************/
 411
 412             if (rsq21<rcutoff2)
 413             {
 414
 415             /* REACTION-FIELD ELECTROSTATICS */
 416             velec            = qq21*(rinv21+krf*rsq21-crf);
 417             felec            = qq21*(rinv21*rinvsq21-krf2);
 418
 419             /* Update potential sums from outer loop */
 420             velecsum        += velec;
 421
 422             fscal            = felec;
 423
 424             /* Calculate temporary vectorial force */
 425             tx               = fscal*dx21;
 426             ty               = fscal*dy21;
 427             tz               = fscal*dz21;
 428
 429             /* Update vectorial force */
 430             fix2            += tx;
 431             fiy2            += ty;
 432             fiz2            += tz;
 433             f[j_coord_offset+DIM*1+XX] -= tx;
 434             f[j_coord_offset+DIM*1+YY] -= ty;
 435             f[j_coord_offset+DIM*1+ZZ] -= tz;
 436
 437             }
 438
 439             /**************************
 440              * CALCULATE INTERACTIONS *
 441              **************************/
 442
 443             if (rsq22<rcutoff2)
 444             {
 445
 446             /* REACTION-FIELD ELECTROSTATICS */
 447             velec            = qq22*(rinv22+krf*rsq22-crf);
 448             felec            = qq22*(rinv22*rinvsq22-krf2);
 449
 450             /* Update potential sums from outer loop */
 451             velecsum        += velec;
 452
 453             fscal            = felec;
 454
 455             /* Calculate temporary vectorial force */
 456             tx               = fscal*dx22;
 457             ty               = fscal*dy22;
 458             tz               = fscal*dz22;
 459
 460             /* Update vectorial force */
 461             fix2            += tx;
 462             fiy2            += ty;
 463             fiz2            += tz;
 464             f[j_coord_offset+DIM*2+XX] -= tx;
 465             f[j_coord_offset+DIM*2+YY] -= ty;
 466             f[j_coord_offset+DIM*2+ZZ] -= tz;
 467
 468             }
 469
 470             /**************************
 471              * CALCULATE INTERACTIONS *
 472              **************************/
 473
 474             if (rsq23<rcutoff2)
 475             {
 476
 477             /* REACTION-FIELD ELECTROSTATICS */
 478             velec            = qq23*(rinv23+krf*rsq23-crf);
 479             felec            = qq23*(rinv23*rinvsq23-krf2);
 480
 481             /* Update potential sums from outer loop */
 482             velecsum        += velec;
 483
 484             fscal            = felec;
 485
 486             /* Calculate temporary vectorial force */
 487             tx               = fscal*dx23;
 488             ty               = fscal*dy23;
 489             tz               = fscal*dz23;
 490
 491             /* Update vectorial force */
 492             fix2            += tx;
 493             fiy2            += ty;
 494             fiz2            += tz;
 495             f[j_coord_offset+DIM*3+XX] -= tx;
 496             f[j_coord_offset+DIM*3+YY] -= ty;
 497             f[j_coord_offset+DIM*3+ZZ] -= tz;
 498
 499             }
 500
 501             /**************************
 502              * CALCULATE INTERACTIONS *
 503              **************************/
 504
 505             if (rsq31<rcutoff2)
 506             {
 507
 508             /* REACTION-FIELD ELECTROSTATICS */
 509             velec            = qq31*(rinv31+krf*rsq31-crf);
 510             felec            = qq31*(rinv31*rinvsq31-krf2);
 511
 512             /* Update potential sums from outer loop */
 513             velecsum        += velec;
 514
 515             fscal            = felec;
 516
 517             /* Calculate temporary vectorial force */
 518             tx               = fscal*dx31;
 519             ty               = fscal*dy31;
 520             tz               = fscal*dz31;
 521
 522             /* Update vectorial force */
 523             fix3            += tx;
 524             fiy3            += ty;
 525             fiz3            += tz;
 526             f[j_coord_offset+DIM*1+XX] -= tx;
 527             f[j_coord_offset+DIM*1+YY] -= ty;
 528             f[j_coord_offset+DIM*1+ZZ] -= tz;
 529
 530             }
 531
 532             /**************************
 533              * CALCULATE INTERACTIONS *
 534              **************************/
 535
 536             if (rsq32<rcutoff2)
 537             {
 538
 539             /* REACTION-FIELD ELECTROSTATICS */
 540             velec            = qq32*(rinv32+krf*rsq32-crf);
 541             felec            = qq32*(rinv32*rinvsq32-krf2);
 542
 543             /* Update potential sums from outer loop */
 544             velecsum        += velec;
 545
 546             fscal            = felec;
 547
 548             /* Calculate temporary vectorial force */
 549             tx               = fscal*dx32;
 550             ty               = fscal*dy32;
 551             tz               = fscal*dz32;
 552
 553             /* Update vectorial force */
 554             fix3            += tx;
 555             fiy3            += ty;
 556             fiz3            += tz;
 557             f[j_coord_offset+DIM*2+XX] -= tx;
 558             f[j_coord_offset+DIM*2+YY] -= ty;
 559             f[j_coord_offset+DIM*2+ZZ] -= tz;
 560
 561             }
 562
 563             /**************************
 564              * CALCULATE INTERACTIONS *
 565              **************************/
 566
 567             if (rsq33<rcutoff2)
 568             {
 569
 570             /* REACTION-FIELD ELECTROSTATICS */
 571             velec            = qq33*(rinv33+krf*rsq33-crf);
 572             felec            = qq33*(rinv33*rinvsq33-krf2);
 573
 574             /* Update potential sums from outer loop */
 575             velecsum        += velec;
 576
 577             fscal            = felec;
 578
 579             /* Calculate temporary vectorial force */
 580             tx               = fscal*dx33;
 581             ty               = fscal*dy33;
 582             tz               = fscal*dz33;
 583
 584             /* Update vectorial force */
 585             fix3            += tx;
 586             fiy3            += ty;
 587             fiz3            += tz;
 588             f[j_coord_offset+DIM*3+XX] -= tx;
 589             f[j_coord_offset+DIM*3+YY] -= ty;
 590             f[j_coord_offset+DIM*3+ZZ] -= tz;
 591
 592             }
 593
 594             /* Inner loop uses 371 flops */
 595         }
 596         /* End of innermost loop */
 597
 598         tx = ty = tz = 0;
 599         f[i_coord_offset+DIM*0+XX] += fix0;
 600         f[i_coord_offset+DIM*0+YY] += fiy0;
 601         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 602         tx                         += fix0;
 603         ty                         += fiy0;
 604         tz                         += fiz0;
 605         f[i_coord_offset+DIM*1+XX] += fix1;
 606         f[i_coord_offset+DIM*1+YY] += fiy1;
 607         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 608         tx                         += fix1;
 609         ty                         += fiy1;
 610         tz                         += fiz1;
 611         f[i_coord_offset+DIM*2+XX] += fix2;
 612         f[i_coord_offset+DIM*2+YY] += fiy2;
 613         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 614         tx                         += fix2;
 615         ty                         += fiy2;
 616         tz                         += fiz2;
 617         f[i_coord_offset+DIM*3+XX] += fix3;
 618         f[i_coord_offset+DIM*3+YY] += fiy3;
 619         f[i_coord_offset+DIM*3+ZZ] += fiz3;
 620         tx                         += fix3;
 621         ty                         += fiy3;
 622         tz                         += fiz3;
 623         fshift[i_shift_offset+XX]  += tx;
 624         fshift[i_shift_offset+YY]  += ty;
 625         fshift[i_shift_offset+ZZ]  += tz;
 626
 627         ggid                        = gid[iidx];
 628         /* Update potential energies */
 629         kernel_data->energygrp_elec[ggid] += velecsum;
 630         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 631
 632         /* Increment number of inner iterations */
 633         inneriter                  += j_index_end - j_index_start;
 634
 635         /* Outer loop uses 41 flops */
 636     }
 637
 638     /* Increment number of outer iterations */
 639     outeriter        += nri;
 640
 641     /* Update outer/inner flops */
 642
 643     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*41 + inneriter*371);
 644 }
 645 /*
 646  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwBhamSh_GeomW4W4_F_c
 647  * Electrostatics interaction: ReactionField
 648  * VdW interaction:            Buckingham
 649  * Geometry:                   Water4-Water4
 650  * Calculate force/pot:        Force
 651  */
 652 void
 653 nb_kernel_ElecRFCut_VdwBhamSh_GeomW4W4_F_c
 654                     (t_nblist * gmx_restrict                nlist,
 655                      rvec * gmx_restrict                    xx,
 656                      rvec * gmx_restrict                    ff,
 657                      t_forcerec * gmx_restrict              fr,
 658                      t_mdatoms * gmx_restrict               mdatoms,
 659                      nb_kernel_data_t * gmx_restrict        kernel_data,
 660                      t_nrnb * gmx_restrict                  nrnb)
 661 {
 662     int              i_shift_offset,i_coord_offset,j_coord_offset;
 663     int              j_index_start,j_index_end;
 664     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 665     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 666     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 667     real             *shiftvec,*fshift,*x,*f;
 668     int              vdwioffset0;
 669     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 670     int              vdwioffset1;
 671     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 672     int              vdwioffset2;
 673     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 674     int              vdwioffset3;
 675     real             ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 676     int              vdwjidx0;
 677     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 678     int              vdwjidx1;
 679     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
 680     int              vdwjidx2;
 681     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
 682     int              vdwjidx3;
 683     real             jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
 684     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 685     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
 686     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
 687     real             dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13,cexp1_13,cexp2_13;
 688     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
 689     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
 690     real             dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23,cexp1_23,cexp2_23;
 691     real             dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31,cexp1_31,cexp2_31;
 692     real             dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32,cexp1_32,cexp2_32;
 693     real             dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33,cexp1_33,cexp2_33;
 694     real             velec,felec,velecsum,facel,crf,krf,krf2;
 695     real             *charge;
 696     int              nvdwtype;
 697     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 698     int              *vdwtype;
 699     real             *vdwparam;
 700
 701     x                = xx[0];
 702     f                = ff[0];
 703
 704     nri              = nlist->nri;
 705     iinr             = nlist->iinr;
 706     jindex           = nlist->jindex;
 707     jjnr             = nlist->jjnr;
 708     shiftidx         = nlist->shift;
 709     gid              = nlist->gid;
 710     shiftvec         = fr->shift_vec[0];
 711     fshift           = fr->fshift[0];
 712     facel            = fr->epsfac;
 713     charge           = mdatoms->chargeA;
 714     krf              = fr->ic->k_rf;
 715     krf2             = krf*2.0;
 716     crf              = fr->ic->c_rf;
 717     nvdwtype         = fr->ntype;
 718     vdwparam         = fr->nbfp;
 719     vdwtype          = mdatoms->typeA;
 720
 721     /* Setup water-specific parameters */
 722     inr              = nlist->iinr[0];
 723     iq1              = facel*charge[inr+1];
 724     iq2              = facel*charge[inr+2];
 725     iq3              = facel*charge[inr+3];
 726     vdwioffset0      = 3*nvdwtype*vdwtype[inr+0];
 727
 728     jq1              = charge[inr+1];
 729     jq2              = charge[inr+2];
 730     jq3              = charge[inr+3];
 731     vdwjidx0         = 3*vdwtype[inr+0];
 732     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 733     cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 734     cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 735     qq11             = iq1*jq1;
 736     qq12             = iq1*jq2;
 737     qq13             = iq1*jq3;
 738     qq21             = iq2*jq1;
 739     qq22             = iq2*jq2;
 740     qq23             = iq2*jq3;
 741     qq31             = iq3*jq1;
 742     qq32             = iq3*jq2;
 743     qq33             = iq3*jq3;
 744
 745     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 746     rcutoff          = fr->rcoulomb;
 747     rcutoff2         = rcutoff*rcutoff;
 748
 749     sh_vdw_invrcut6  = fr->ic->sh_invrc6;
 750     rvdw             = fr->rvdw;
 751
 752     outeriter        = 0;
 753     inneriter        = 0;
 754
 755     /* Start outer loop over neighborlists */
 756     for(iidx=0; iidx<nri; iidx++)
 757     {
 758         /* Load shift vector for this list */
 759         i_shift_offset   = DIM*shiftidx[iidx];
 760         shX              = shiftvec[i_shift_offset+XX];
 761         shY              = shiftvec[i_shift_offset+YY];
 762         shZ              = shiftvec[i_shift_offset+ZZ];
 763
 764         /* Load limits for loop over neighbors */
 765         j_index_start    = jindex[iidx];
 766         j_index_end      = jindex[iidx+1];
 767
 768         /* Get outer coordinate index */
 769         inr              = iinr[iidx];
 770         i_coord_offset   = DIM*inr;
 771
 772         /* Load i particle coords and add shift vector */
 773         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 774         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 775         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 776         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 777         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 778         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 779         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 780         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 781         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 782         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 783         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 784         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 785
 786         fix0             = 0.0;
 787         fiy0             = 0.0;
 788         fiz0             = 0.0;
 789         fix1             = 0.0;
 790         fiy1             = 0.0;
 791         fiz1             = 0.0;
 792         fix2             = 0.0;
 793         fiy2             = 0.0;
 794         fiz2             = 0.0;
 795         fix3             = 0.0;
 796         fiy3             = 0.0;
 797         fiz3             = 0.0;
 798
 799         /* Start inner kernel loop */
 800         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 801         {
 802             /* Get j neighbor index, and coordinate index */
 803             jnr              = jjnr[jidx];
 804             j_coord_offset   = DIM*jnr;
 805
 806             /* load j atom coordinates */
 807             jx0              = x[j_coord_offset+DIM*0+XX];
 808             jy0              = x[j_coord_offset+DIM*0+YY];
 809             jz0              = x[j_coord_offset+DIM*0+ZZ];
 810             jx1              = x[j_coord_offset+DIM*1+XX];
 811             jy1              = x[j_coord_offset+DIM*1+YY];
 812             jz1              = x[j_coord_offset+DIM*1+ZZ];
 813             jx2              = x[j_coord_offset+DIM*2+XX];
 814             jy2              = x[j_coord_offset+DIM*2+YY];
 815             jz2              = x[j_coord_offset+DIM*2+ZZ];
 816             jx3              = x[j_coord_offset+DIM*3+XX];
 817             jy3              = x[j_coord_offset+DIM*3+YY];
 818             jz3              = x[j_coord_offset+DIM*3+ZZ];
 819
 820             /* Calculate displacement vector */
 821             dx00             = ix0 - jx0;
 822             dy00             = iy0 - jy0;
 823             dz00             = iz0 - jz0;
 824             dx11             = ix1 - jx1;
 825             dy11             = iy1 - jy1;
 826             dz11             = iz1 - jz1;
 827             dx12             = ix1 - jx2;
 828             dy12             = iy1 - jy2;
 829             dz12             = iz1 - jz2;
 830             dx13             = ix1 - jx3;
 831             dy13             = iy1 - jy3;
 832             dz13             = iz1 - jz3;
 833             dx21             = ix2 - jx1;
 834             dy21             = iy2 - jy1;
 835             dz21             = iz2 - jz1;
 836             dx22             = ix2 - jx2;
 837             dy22             = iy2 - jy2;
 838             dz22             = iz2 - jz2;
 839             dx23             = ix2 - jx3;
 840             dy23             = iy2 - jy3;
 841             dz23             = iz2 - jz3;
 842             dx31             = ix3 - jx1;
 843             dy31             = iy3 - jy1;
 844             dz31             = iz3 - jz1;
 845             dx32             = ix3 - jx2;
 846             dy32             = iy3 - jy2;
 847             dz32             = iz3 - jz2;
 848             dx33             = ix3 - jx3;
 849             dy33             = iy3 - jy3;
 850             dz33             = iz3 - jz3;
 851
 852             /* Calculate squared distance and things based on it */
 853             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 854             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 855             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 856             rsq13            = dx13*dx13+dy13*dy13+dz13*dz13;
 857             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 858             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 859             rsq23            = dx23*dx23+dy23*dy23+dz23*dz23;
 860             rsq31            = dx31*dx31+dy31*dy31+dz31*dz31;
 861             rsq32            = dx32*dx32+dy32*dy32+dz32*dz32;
 862             rsq33            = dx33*dx33+dy33*dy33+dz33*dz33;
 863
 864             rinv00           = gmx_invsqrt(rsq00);
 865             rinv11           = gmx_invsqrt(rsq11);
 866             rinv12           = gmx_invsqrt(rsq12);
 867             rinv13           = gmx_invsqrt(rsq13);
 868             rinv21           = gmx_invsqrt(rsq21);
 869             rinv22           = gmx_invsqrt(rsq22);
 870             rinv23           = gmx_invsqrt(rsq23);
 871             rinv31           = gmx_invsqrt(rsq31);
 872             rinv32           = gmx_invsqrt(rsq32);
 873             rinv33           = gmx_invsqrt(rsq33);
 874
 875             rinvsq00         = rinv00*rinv00;
 876             rinvsq11         = rinv11*rinv11;
 877             rinvsq12         = rinv12*rinv12;
 878             rinvsq13         = rinv13*rinv13;
 879             rinvsq21         = rinv21*rinv21;
 880             rinvsq22         = rinv22*rinv22;
 881             rinvsq23         = rinv23*rinv23;
 882             rinvsq31         = rinv31*rinv31;
 883             rinvsq32         = rinv32*rinv32;
 884             rinvsq33         = rinv33*rinv33;
 885
 886             /**************************
 887              * CALCULATE INTERACTIONS *
 888              **************************/
 889
 890             if (rsq00<rcutoff2)
 891             {
 892
 893             r00              = rsq00*rinv00;
 894
 895             /* BUCKINGHAM DISPERSION/REPULSION */
 896             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 897             vvdw6            = c6_00*rinvsix;
 898             br               = cexp2_00*r00;
 899             vvdwexp          = cexp1_00*exp(-br);
 900             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 901
 902             fscal            = fvdw;
 903
 904             /* Calculate temporary vectorial force */
 905             tx               = fscal*dx00;
 906             ty               = fscal*dy00;
 907             tz               = fscal*dz00;
 908
 909             /* Update vectorial force */
 910             fix0            += tx;
 911             fiy0            += ty;
 912             fiz0            += tz;
 913             f[j_coord_offset+DIM*0+XX] -= tx;
 914             f[j_coord_offset+DIM*0+YY] -= ty;
 915             f[j_coord_offset+DIM*0+ZZ] -= tz;
 916
 917             }
 918
 919             /**************************
 920              * CALCULATE INTERACTIONS *
 921              **************************/
 922
 923             if (rsq11<rcutoff2)
 924             {
 925
 926             /* REACTION-FIELD ELECTROSTATICS */
 927             felec            = qq11*(rinv11*rinvsq11-krf2);
 928
 929             fscal            = felec;
 930
 931             /* Calculate temporary vectorial force */
 932             tx               = fscal*dx11;
 933             ty               = fscal*dy11;
 934             tz               = fscal*dz11;
 935
 936             /* Update vectorial force */
 937             fix1            += tx;
 938             fiy1            += ty;
 939             fiz1            += tz;
 940             f[j_coord_offset+DIM*1+XX] -= tx;
 941             f[j_coord_offset+DIM*1+YY] -= ty;
 942             f[j_coord_offset+DIM*1+ZZ] -= tz;
 943
 944             }
 945
 946             /**************************
 947              * CALCULATE INTERACTIONS *
 948              **************************/
 949
 950             if (rsq12<rcutoff2)
 951             {
 952
 953             /* REACTION-FIELD ELECTROSTATICS */
 954             felec            = qq12*(rinv12*rinvsq12-krf2);
 955
 956             fscal            = felec;
 957
 958             /* Calculate temporary vectorial force */
 959             tx               = fscal*dx12;
 960             ty               = fscal*dy12;
 961             tz               = fscal*dz12;
 962
 963             /* Update vectorial force */
 964             fix1            += tx;
 965             fiy1            += ty;
 966             fiz1            += tz;
 967             f[j_coord_offset+DIM*2+XX] -= tx;
 968             f[j_coord_offset+DIM*2+YY] -= ty;
 969             f[j_coord_offset+DIM*2+ZZ] -= tz;
 970
 971             }
 972
 973             /**************************
 974              * CALCULATE INTERACTIONS *
 975              **************************/
 976
 977             if (rsq13<rcutoff2)
 978             {
 979
 980             /* REACTION-FIELD ELECTROSTATICS */
 981             felec            = qq13*(rinv13*rinvsq13-krf2);
 982
 983             fscal            = felec;
 984
 985             /* Calculate temporary vectorial force */
 986             tx               = fscal*dx13;
 987             ty               = fscal*dy13;
 988             tz               = fscal*dz13;
 989
 990             /* Update vectorial force */
 991             fix1            += tx;
 992             fiy1            += ty;
 993             fiz1            += tz;
 994             f[j_coord_offset+DIM*3+XX] -= tx;
 995             f[j_coord_offset+DIM*3+YY] -= ty;
 996             f[j_coord_offset+DIM*3+ZZ] -= tz;
 997
 998             }
 999
1000             /**************************
1001              * CALCULATE INTERACTIONS *
1002              **************************/
1003
1004             if (rsq21<rcutoff2)
1005             {
1006
1007             /* REACTION-FIELD ELECTROSTATICS */
1008             felec            = qq21*(rinv21*rinvsq21-krf2);
1009
1010             fscal            = felec;
1011
1012             /* Calculate temporary vectorial force */
1013             tx               = fscal*dx21;
1014             ty               = fscal*dy21;
1015             tz               = fscal*dz21;
1016
1017             /* Update vectorial force */
1018             fix2            += tx;
1019             fiy2            += ty;
1020             fiz2            += tz;
1021             f[j_coord_offset+DIM*1+XX] -= tx;
1022             f[j_coord_offset+DIM*1+YY] -= ty;
1023             f[j_coord_offset+DIM*1+ZZ] -= tz;
1024
1025             }
1026
1027             /**************************
1028              * CALCULATE INTERACTIONS *
1029              **************************/
1030
1031             if (rsq22<rcutoff2)
1032             {
1033
1034             /* REACTION-FIELD ELECTROSTATICS */
1035             felec            = qq22*(rinv22*rinvsq22-krf2);
1036
1037             fscal            = felec;
1038
1039             /* Calculate temporary vectorial force */
1040             tx               = fscal*dx22;
1041             ty               = fscal*dy22;
1042             tz               = fscal*dz22;
1043
1044             /* Update vectorial force */
1045             fix2            += tx;
1046             fiy2            += ty;
1047             fiz2            += tz;
1048             f[j_coord_offset+DIM*2+XX] -= tx;
1049             f[j_coord_offset+DIM*2+YY] -= ty;
1050             f[j_coord_offset+DIM*2+ZZ] -= tz;
1051
1052             }
1053
1054             /**************************
1055              * CALCULATE INTERACTIONS *
1056              **************************/
1057
1058             if (rsq23<rcutoff2)
1059             {
1060
1061             /* REACTION-FIELD ELECTROSTATICS */
1062             felec            = qq23*(rinv23*rinvsq23-krf2);
1063
1064             fscal            = felec;
1065
1066             /* Calculate temporary vectorial force */
1067             tx               = fscal*dx23;
1068             ty               = fscal*dy23;
1069             tz               = fscal*dz23;
1070
1071             /* Update vectorial force */
1072             fix2            += tx;
1073             fiy2            += ty;
1074             fiz2            += tz;
1075             f[j_coord_offset+DIM*3+XX] -= tx;
1076             f[j_coord_offset+DIM*3+YY] -= ty;
1077             f[j_coord_offset+DIM*3+ZZ] -= tz;
1078
1079             }
1080
1081             /**************************
1082              * CALCULATE INTERACTIONS *
1083              **************************/
1084
1085             if (rsq31<rcutoff2)
1086             {
1087
1088             /* REACTION-FIELD ELECTROSTATICS */
1089             felec            = qq31*(rinv31*rinvsq31-krf2);
1090
1091             fscal            = felec;
1092
1093             /* Calculate temporary vectorial force */
1094             tx               = fscal*dx31;
1095             ty               = fscal*dy31;
1096             tz               = fscal*dz31;
1097
1098             /* Update vectorial force */
1099             fix3            += tx;
1100             fiy3            += ty;
1101             fiz3            += tz;
1102             f[j_coord_offset+DIM*1+XX] -= tx;
1103             f[j_coord_offset+DIM*1+YY] -= ty;
1104             f[j_coord_offset+DIM*1+ZZ] -= tz;
1105
1106             }
1107
1108             /**************************
1109              * CALCULATE INTERACTIONS *
1110              **************************/
1111
1112             if (rsq32<rcutoff2)
1113             {
1114
1115             /* REACTION-FIELD ELECTROSTATICS */
1116             felec            = qq32*(rinv32*rinvsq32-krf2);
1117
1118             fscal            = felec;
1119
1120             /* Calculate temporary vectorial force */
1121             tx               = fscal*dx32;
1122             ty               = fscal*dy32;
1123             tz               = fscal*dz32;
1124
1125             /* Update vectorial force */
1126             fix3            += tx;
1127             fiy3            += ty;
1128             fiz3            += tz;
1129             f[j_coord_offset+DIM*2+XX] -= tx;
1130             f[j_coord_offset+DIM*2+YY] -= ty;
1131             f[j_coord_offset+DIM*2+ZZ] -= tz;
1132
1133             }
1134
1135             /**************************
1136              * CALCULATE INTERACTIONS *
1137              **************************/
1138
1139             if (rsq33<rcutoff2)
1140             {
1141
1142             /* REACTION-FIELD ELECTROSTATICS */
1143             felec            = qq33*(rinv33*rinvsq33-krf2);
1144
1145             fscal            = felec;
1146
1147             /* Calculate temporary vectorial force */
1148             tx               = fscal*dx33;
1149             ty               = fscal*dy33;
1150             tz               = fscal*dz33;
1151
1152             /* Update vectorial force */
1153             fix3            += tx;
1154             fiy3            += ty;
1155             fiz3            += tz;
1156             f[j_coord_offset+DIM*3+XX] -= tx;
1157             f[j_coord_offset+DIM*3+YY] -= ty;
1158             f[j_coord_offset+DIM*3+ZZ] -= tz;
1159
1160             }
1161
1162             /* Inner loop uses 292 flops */
1163         }
1164         /* End of innermost loop */
1165
1166         tx = ty = tz = 0;
1167         f[i_coord_offset+DIM*0+XX] += fix0;
1168         f[i_coord_offset+DIM*0+YY] += fiy0;
1169         f[i_coord_offset+DIM*0+ZZ] += fiz0;
1170         tx                         += fix0;
1171         ty                         += fiy0;
1172         tz                         += fiz0;
1173         f[i_coord_offset+DIM*1+XX] += fix1;
1174         f[i_coord_offset+DIM*1+YY] += fiy1;
1175         f[i_coord_offset+DIM*1+ZZ] += fiz1;
1176         tx                         += fix1;
1177         ty                         += fiy1;
1178         tz                         += fiz1;
1179         f[i_coord_offset+DIM*2+XX] += fix2;
1180         f[i_coord_offset+DIM*2+YY] += fiy2;
1181         f[i_coord_offset+DIM*2+ZZ] += fiz2;
1182         tx                         += fix2;
1183         ty                         += fiy2;
1184         tz                         += fiz2;
1185         f[i_coord_offset+DIM*3+XX] += fix3;
1186         f[i_coord_offset+DIM*3+YY] += fiy3;
1187         f[i_coord_offset+DIM*3+ZZ] += fiz3;
1188         tx                         += fix3;
1189         ty                         += fiy3;
1190         tz                         += fiz3;
1191         fshift[i_shift_offset+XX]  += tx;
1192         fshift[i_shift_offset+YY]  += ty;
1193         fshift[i_shift_offset+ZZ]  += tz;
1194
1195         /* Increment number of inner iterations */
1196         inneriter                  += j_index_end - j_index_start;
1197
1198         /* Outer loop uses 39 flops */
1199     }
1200
1201     /* Increment number of outer iterations */
1202     outeriter        += nri;
1203
1204     /* Update outer/inner flops */
1205
1206     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*39 + inneriter*292);
1207 }