src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecRFCut_VdwLJSw_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_VdwLJSw_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_VdwLJSw_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     real             rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
  89
  90     x                = xx[0];
  91     f                = ff[0];
  92
  93     nri              = nlist->nri;
  94     iinr             = nlist->iinr;
  95     jindex           = nlist->jindex;
  96     jjnr             = nlist->jjnr;
  97     shiftidx         = nlist->shift;
  98     gid              = nlist->gid;
  99     shiftvec         = fr->shift_vec[0];
 100     fshift           = fr->fshift[0];
 101     facel            = fr->epsfac;
 102     charge           = mdatoms->chargeA;
 103     krf              = fr->ic->k_rf;
 104     krf2             = krf*2.0;
 105     crf              = fr->ic->c_rf;
 106     nvdwtype         = fr->ntype;
 107     vdwparam         = fr->nbfp;
 108     vdwtype          = mdatoms->typeA;
 109
 110     /* Setup water-specific parameters */
 111     inr              = nlist->iinr[0];
 112     iq1              = facel*charge[inr+1];
 113     iq2              = facel*charge[inr+2];
 114     iq3              = facel*charge[inr+3];
 115     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 116
 117     jq1              = charge[inr+1];
 118     jq2              = charge[inr+2];
 119     jq3              = charge[inr+3];
 120     vdwjidx0         = 2*vdwtype[inr+0];
 121     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 122     c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 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     rswitch          = fr->rvdw_switch;
 138     /* Setup switch parameters */
 139     d                = rcutoff-rswitch;
 140     swV3             = -10.0/(d*d*d);
 141     swV4             =  15.0/(d*d*d*d);
 142     swV5             =  -6.0/(d*d*d*d*d);
 143     swF2             = -30.0/(d*d*d);
 144     swF3             =  60.0/(d*d*d*d);
 145     swF4             = -30.0/(d*d*d*d*d);
 146
 147     outeriter        = 0;
 148     inneriter        = 0;
 149
 150     /* Start outer loop over neighborlists */
 151     for(iidx=0; iidx<nri; iidx++)
 152     {
 153         /* Load shift vector for this list */
 154         i_shift_offset   = DIM*shiftidx[iidx];
 155         shX              = shiftvec[i_shift_offset+XX];
 156         shY              = shiftvec[i_shift_offset+YY];
 157         shZ              = shiftvec[i_shift_offset+ZZ];
 158
 159         /* Load limits for loop over neighbors */
 160         j_index_start    = jindex[iidx];
 161         j_index_end      = jindex[iidx+1];
 162
 163         /* Get outer coordinate index */
 164         inr              = iinr[iidx];
 165         i_coord_offset   = DIM*inr;
 166
 167         /* Load i particle coords and add shift vector */
 168         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 169         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 170         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 171         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 172         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 173         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 174         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 175         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 176         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 177         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 178         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 179         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 180
 181         fix0             = 0.0;
 182         fiy0             = 0.0;
 183         fiz0             = 0.0;
 184         fix1             = 0.0;
 185         fiy1             = 0.0;
 186         fiz1             = 0.0;
 187         fix2             = 0.0;
 188         fiy2             = 0.0;
 189         fiz2             = 0.0;
 190         fix3             = 0.0;
 191         fiy3             = 0.0;
 192         fiz3             = 0.0;
 193
 194         /* Reset potential sums */
 195         velecsum         = 0.0;
 196         vvdwsum          = 0.0;
 197
 198         /* Start inner kernel loop */
 199         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 200         {
 201             /* Get j neighbor index, and coordinate index */
 202             jnr              = jjnr[jidx];
 203             j_coord_offset   = DIM*jnr;
 204
 205             /* load j atom coordinates */
 206             jx0              = x[j_coord_offset+DIM*0+XX];
 207             jy0              = x[j_coord_offset+DIM*0+YY];
 208             jz0              = x[j_coord_offset+DIM*0+ZZ];
 209             jx1              = x[j_coord_offset+DIM*1+XX];
 210             jy1              = x[j_coord_offset+DIM*1+YY];
 211             jz1              = x[j_coord_offset+DIM*1+ZZ];
 212             jx2              = x[j_coord_offset+DIM*2+XX];
 213             jy2              = x[j_coord_offset+DIM*2+YY];
 214             jz2              = x[j_coord_offset+DIM*2+ZZ];
 215             jx3              = x[j_coord_offset+DIM*3+XX];
 216             jy3              = x[j_coord_offset+DIM*3+YY];
 217             jz3              = x[j_coord_offset+DIM*3+ZZ];
 218
 219             /* Calculate displacement vector */
 220             dx00             = ix0 - jx0;
 221             dy00             = iy0 - jy0;
 222             dz00             = iz0 - jz0;
 223             dx11             = ix1 - jx1;
 224             dy11             = iy1 - jy1;
 225             dz11             = iz1 - jz1;
 226             dx12             = ix1 - jx2;
 227             dy12             = iy1 - jy2;
 228             dz12             = iz1 - jz2;
 229             dx13             = ix1 - jx3;
 230             dy13             = iy1 - jy3;
 231             dz13             = iz1 - jz3;
 232             dx21             = ix2 - jx1;
 233             dy21             = iy2 - jy1;
 234             dz21             = iz2 - jz1;
 235             dx22             = ix2 - jx2;
 236             dy22             = iy2 - jy2;
 237             dz22             = iz2 - jz2;
 238             dx23             = ix2 - jx3;
 239             dy23             = iy2 - jy3;
 240             dz23             = iz2 - jz3;
 241             dx31             = ix3 - jx1;
 242             dy31             = iy3 - jy1;
 243             dz31             = iz3 - jz1;
 244             dx32             = ix3 - jx2;
 245             dy32             = iy3 - jy2;
 246             dz32             = iz3 - jz2;
 247             dx33             = ix3 - jx3;
 248             dy33             = iy3 - jy3;
 249             dz33             = iz3 - jz3;
 250
 251             /* Calculate squared distance and things based on it */
 252             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 253             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 254             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 255             rsq13            = dx13*dx13+dy13*dy13+dz13*dz13;
 256             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 257             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 258             rsq23            = dx23*dx23+dy23*dy23+dz23*dz23;
 259             rsq31            = dx31*dx31+dy31*dy31+dz31*dz31;
 260             rsq32            = dx32*dx32+dy32*dy32+dz32*dz32;
 261             rsq33            = dx33*dx33+dy33*dy33+dz33*dz33;
 262
 263             rinv00           = gmx_invsqrt(rsq00);
 264             rinv11           = gmx_invsqrt(rsq11);
 265             rinv12           = gmx_invsqrt(rsq12);
 266             rinv13           = gmx_invsqrt(rsq13);
 267             rinv21           = gmx_invsqrt(rsq21);
 268             rinv22           = gmx_invsqrt(rsq22);
 269             rinv23           = gmx_invsqrt(rsq23);
 270             rinv31           = gmx_invsqrt(rsq31);
 271             rinv32           = gmx_invsqrt(rsq32);
 272             rinv33           = gmx_invsqrt(rsq33);
 273
 274             rinvsq00         = rinv00*rinv00;
 275             rinvsq11         = rinv11*rinv11;
 276             rinvsq12         = rinv12*rinv12;
 277             rinvsq13         = rinv13*rinv13;
 278             rinvsq21         = rinv21*rinv21;
 279             rinvsq22         = rinv22*rinv22;
 280             rinvsq23         = rinv23*rinv23;
 281             rinvsq31         = rinv31*rinv31;
 282             rinvsq32         = rinv32*rinv32;
 283             rinvsq33         = rinv33*rinv33;
 284
 285             /**************************
 286              * CALCULATE INTERACTIONS *
 287              **************************/
 288
 289             if (rsq00<rcutoff2)
 290             {
 291
 292             r00              = rsq00*rinv00;
 293
 294             /* LENNARD-JONES DISPERSION/REPULSION */
 295
 296             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 297             vvdw6            = c6_00*rinvsix;
 298             vvdw12           = c12_00*rinvsix*rinvsix;
 299             vvdw             = vvdw12*(1.0/12.0) - vvdw6*(1.0/6.0);
 300             fvdw             = (vvdw12-vvdw6)*rinvsq00;
 301
 302             d                = r00-rswitch;
 303             d                = (d>0.0) ? d : 0.0;
 304             d2               = d*d;
 305             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
 306
 307             dsw              = d2*(swF2+d*(swF3+d*swF4));
 308
 309             /* Evaluate switch function */
 310             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 311             fvdw             = fvdw*sw - rinv00*vvdw*dsw;
 312             vvdw            *= sw;
 313
 314             /* Update potential sums from outer loop */
 315             vvdwsum         += vvdw;
 316
 317             fscal            = fvdw;
 318
 319             /* Calculate temporary vectorial force */
 320             tx               = fscal*dx00;
 321             ty               = fscal*dy00;
 322             tz               = fscal*dz00;
 323
 324             /* Update vectorial force */
 325             fix0            += tx;
 326             fiy0            += ty;
 327             fiz0            += tz;
 328             f[j_coord_offset+DIM*0+XX] -= tx;
 329             f[j_coord_offset+DIM*0+YY] -= ty;
 330             f[j_coord_offset+DIM*0+ZZ] -= tz;
 331
 332             }
 333
 334             /**************************
 335              * CALCULATE INTERACTIONS *
 336              **************************/
 337
 338             if (rsq11<rcutoff2)
 339             {
 340
 341             /* REACTION-FIELD ELECTROSTATICS */
 342             velec            = qq11*(rinv11+krf*rsq11-crf);
 343             felec            = qq11*(rinv11*rinvsq11-krf2);
 344
 345             /* Update potential sums from outer loop */
 346             velecsum        += velec;
 347
 348             fscal            = felec;
 349
 350             /* Calculate temporary vectorial force */
 351             tx               = fscal*dx11;
 352             ty               = fscal*dy11;
 353             tz               = fscal*dz11;
 354
 355             /* Update vectorial force */
 356             fix1            += tx;
 357             fiy1            += ty;
 358             fiz1            += tz;
 359             f[j_coord_offset+DIM*1+XX] -= tx;
 360             f[j_coord_offset+DIM*1+YY] -= ty;
 361             f[j_coord_offset+DIM*1+ZZ] -= tz;
 362
 363             }
 364
 365             /**************************
 366              * CALCULATE INTERACTIONS *
 367              **************************/
 368
 369             if (rsq12<rcutoff2)
 370             {
 371
 372             /* REACTION-FIELD ELECTROSTATICS */
 373             velec            = qq12*(rinv12+krf*rsq12-crf);
 374             felec            = qq12*(rinv12*rinvsq12-krf2);
 375
 376             /* Update potential sums from outer loop */
 377             velecsum        += velec;
 378
 379             fscal            = felec;
 380
 381             /* Calculate temporary vectorial force */
 382             tx               = fscal*dx12;
 383             ty               = fscal*dy12;
 384             tz               = fscal*dz12;
 385
 386             /* Update vectorial force */
 387             fix1            += tx;
 388             fiy1            += ty;
 389             fiz1            += tz;
 390             f[j_coord_offset+DIM*2+XX] -= tx;
 391             f[j_coord_offset+DIM*2+YY] -= ty;
 392             f[j_coord_offset+DIM*2+ZZ] -= tz;
 393
 394             }
 395
 396             /**************************
 397              * CALCULATE INTERACTIONS *
 398              **************************/
 399
 400             if (rsq13<rcutoff2)
 401             {
 402
 403             /* REACTION-FIELD ELECTROSTATICS */
 404             velec            = qq13*(rinv13+krf*rsq13-crf);
 405             felec            = qq13*(rinv13*rinvsq13-krf2);
 406
 407             /* Update potential sums from outer loop */
 408             velecsum        += velec;
 409
 410             fscal            = felec;
 411
 412             /* Calculate temporary vectorial force */
 413             tx               = fscal*dx13;
 414             ty               = fscal*dy13;
 415             tz               = fscal*dz13;
 416
 417             /* Update vectorial force */
 418             fix1            += tx;
 419             fiy1            += ty;
 420             fiz1            += tz;
 421             f[j_coord_offset+DIM*3+XX] -= tx;
 422             f[j_coord_offset+DIM*3+YY] -= ty;
 423             f[j_coord_offset+DIM*3+ZZ] -= tz;
 424
 425             }
 426
 427             /**************************
 428              * CALCULATE INTERACTIONS *
 429              **************************/
 430
 431             if (rsq21<rcutoff2)
 432             {
 433
 434             /* REACTION-FIELD ELECTROSTATICS */
 435             velec            = qq21*(rinv21+krf*rsq21-crf);
 436             felec            = qq21*(rinv21*rinvsq21-krf2);
 437
 438             /* Update potential sums from outer loop */
 439             velecsum        += velec;
 440
 441             fscal            = felec;
 442
 443             /* Calculate temporary vectorial force */
 444             tx               = fscal*dx21;
 445             ty               = fscal*dy21;
 446             tz               = fscal*dz21;
 447
 448             /* Update vectorial force */
 449             fix2            += tx;
 450             fiy2            += ty;
 451             fiz2            += tz;
 452             f[j_coord_offset+DIM*1+XX] -= tx;
 453             f[j_coord_offset+DIM*1+YY] -= ty;
 454             f[j_coord_offset+DIM*1+ZZ] -= tz;
 455
 456             }
 457
 458             /**************************
 459              * CALCULATE INTERACTIONS *
 460              **************************/
 461
 462             if (rsq22<rcutoff2)
 463             {
 464
 465             /* REACTION-FIELD ELECTROSTATICS */
 466             velec            = qq22*(rinv22+krf*rsq22-crf);
 467             felec            = qq22*(rinv22*rinvsq22-krf2);
 468
 469             /* Update potential sums from outer loop */
 470             velecsum        += velec;
 471
 472             fscal            = felec;
 473
 474             /* Calculate temporary vectorial force */
 475             tx               = fscal*dx22;
 476             ty               = fscal*dy22;
 477             tz               = fscal*dz22;
 478
 479             /* Update vectorial force */
 480             fix2            += tx;
 481             fiy2            += ty;
 482             fiz2            += tz;
 483             f[j_coord_offset+DIM*2+XX] -= tx;
 484             f[j_coord_offset+DIM*2+YY] -= ty;
 485             f[j_coord_offset+DIM*2+ZZ] -= tz;
 486
 487             }
 488
 489             /**************************
 490              * CALCULATE INTERACTIONS *
 491              **************************/
 492
 493             if (rsq23<rcutoff2)
 494             {
 495
 496             /* REACTION-FIELD ELECTROSTATICS */
 497             velec            = qq23*(rinv23+krf*rsq23-crf);
 498             felec            = qq23*(rinv23*rinvsq23-krf2);
 499
 500             /* Update potential sums from outer loop */
 501             velecsum        += velec;
 502
 503             fscal            = felec;
 504
 505             /* Calculate temporary vectorial force */
 506             tx               = fscal*dx23;
 507             ty               = fscal*dy23;
 508             tz               = fscal*dz23;
 509
 510             /* Update vectorial force */
 511             fix2            += tx;
 512             fiy2            += ty;
 513             fiz2            += tz;
 514             f[j_coord_offset+DIM*3+XX] -= tx;
 515             f[j_coord_offset+DIM*3+YY] -= ty;
 516             f[j_coord_offset+DIM*3+ZZ] -= tz;
 517
 518             }
 519
 520             /**************************
 521              * CALCULATE INTERACTIONS *
 522              **************************/
 523
 524             if (rsq31<rcutoff2)
 525             {
 526
 527             /* REACTION-FIELD ELECTROSTATICS */
 528             velec            = qq31*(rinv31+krf*rsq31-crf);
 529             felec            = qq31*(rinv31*rinvsq31-krf2);
 530
 531             /* Update potential sums from outer loop */
 532             velecsum        += velec;
 533
 534             fscal            = felec;
 535
 536             /* Calculate temporary vectorial force */
 537             tx               = fscal*dx31;
 538             ty               = fscal*dy31;
 539             tz               = fscal*dz31;
 540
 541             /* Update vectorial force */
 542             fix3            += tx;
 543             fiy3            += ty;
 544             fiz3            += tz;
 545             f[j_coord_offset+DIM*1+XX] -= tx;
 546             f[j_coord_offset+DIM*1+YY] -= ty;
 547             f[j_coord_offset+DIM*1+ZZ] -= tz;
 548
 549             }
 550
 551             /**************************
 552              * CALCULATE INTERACTIONS *
 553              **************************/
 554
 555             if (rsq32<rcutoff2)
 556             {
 557
 558             /* REACTION-FIELD ELECTROSTATICS */
 559             velec            = qq32*(rinv32+krf*rsq32-crf);
 560             felec            = qq32*(rinv32*rinvsq32-krf2);
 561
 562             /* Update potential sums from outer loop */
 563             velecsum        += velec;
 564
 565             fscal            = felec;
 566
 567             /* Calculate temporary vectorial force */
 568             tx               = fscal*dx32;
 569             ty               = fscal*dy32;
 570             tz               = fscal*dz32;
 571
 572             /* Update vectorial force */
 573             fix3            += tx;
 574             fiy3            += ty;
 575             fiz3            += tz;
 576             f[j_coord_offset+DIM*2+XX] -= tx;
 577             f[j_coord_offset+DIM*2+YY] -= ty;
 578             f[j_coord_offset+DIM*2+ZZ] -= tz;
 579
 580             }
 581
 582             /**************************
 583              * CALCULATE INTERACTIONS *
 584              **************************/
 585
 586             if (rsq33<rcutoff2)
 587             {
 588
 589             /* REACTION-FIELD ELECTROSTATICS */
 590             velec            = qq33*(rinv33+krf*rsq33-crf);
 591             felec            = qq33*(rinv33*rinvsq33-krf2);
 592
 593             /* Update potential sums from outer loop */
 594             velecsum        += velec;
 595
 596             fscal            = felec;
 597
 598             /* Calculate temporary vectorial force */
 599             tx               = fscal*dx33;
 600             ty               = fscal*dy33;
 601             tz               = fscal*dz33;
 602
 603             /* Update vectorial force */
 604             fix3            += tx;
 605             fiy3            += ty;
 606             fiz3            += tz;
 607             f[j_coord_offset+DIM*3+XX] -= tx;
 608             f[j_coord_offset+DIM*3+YY] -= ty;
 609             f[j_coord_offset+DIM*3+ZZ] -= tz;
 610
 611             }
 612
 613             /* Inner loop uses 332 flops */
 614         }
 615         /* End of innermost loop */
 616
 617         tx = ty = tz = 0;
 618         f[i_coord_offset+DIM*0+XX] += fix0;
 619         f[i_coord_offset+DIM*0+YY] += fiy0;
 620         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 621         tx                         += fix0;
 622         ty                         += fiy0;
 623         tz                         += fiz0;
 624         f[i_coord_offset+DIM*1+XX] += fix1;
 625         f[i_coord_offset+DIM*1+YY] += fiy1;
 626         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 627         tx                         += fix1;
 628         ty                         += fiy1;
 629         tz                         += fiz1;
 630         f[i_coord_offset+DIM*2+XX] += fix2;
 631         f[i_coord_offset+DIM*2+YY] += fiy2;
 632         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 633         tx                         += fix2;
 634         ty                         += fiy2;
 635         tz                         += fiz2;
 636         f[i_coord_offset+DIM*3+XX] += fix3;
 637         f[i_coord_offset+DIM*3+YY] += fiy3;
 638         f[i_coord_offset+DIM*3+ZZ] += fiz3;
 639         tx                         += fix3;
 640         ty                         += fiy3;
 641         tz                         += fiz3;
 642         fshift[i_shift_offset+XX]  += tx;
 643         fshift[i_shift_offset+YY]  += ty;
 644         fshift[i_shift_offset+ZZ]  += tz;
 645
 646         ggid                        = gid[iidx];
 647         /* Update potential energies */
 648         kernel_data->energygrp_elec[ggid] += velecsum;
 649         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 650
 651         /* Increment number of inner iterations */
 652         inneriter                  += j_index_end - j_index_start;
 653
 654         /* Outer loop uses 41 flops */
 655     }
 656
 657     /* Increment number of outer iterations */
 658     outeriter        += nri;
 659
 660     /* Update outer/inner flops */
 661
 662     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*41 + inneriter*332);
 663 }
 664 /*
 665  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwLJSw_GeomW4W4_F_c
 666  * Electrostatics interaction: ReactionField
 667  * VdW interaction:            LennardJones
 668  * Geometry:                   Water4-Water4
 669  * Calculate force/pot:        Force
 670  */
 671 void
 672 nb_kernel_ElecRFCut_VdwLJSw_GeomW4W4_F_c
 673                     (t_nblist * gmx_restrict                nlist,
 674                      rvec * gmx_restrict                    xx,
 675                      rvec * gmx_restrict                    ff,
 676                      t_forcerec * gmx_restrict              fr,
 677                      t_mdatoms * gmx_restrict               mdatoms,
 678                      nb_kernel_data_t * gmx_restrict        kernel_data,
 679                      t_nrnb * gmx_restrict                  nrnb)
 680 {
 681     int              i_shift_offset,i_coord_offset,j_coord_offset;
 682     int              j_index_start,j_index_end;
 683     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 684     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 685     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 686     real             *shiftvec,*fshift,*x,*f;
 687     int              vdwioffset0;
 688     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 689     int              vdwioffset1;
 690     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 691     int              vdwioffset2;
 692     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 693     int              vdwioffset3;
 694     real             ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 695     int              vdwjidx0;
 696     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 697     int              vdwjidx1;
 698     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
 699     int              vdwjidx2;
 700     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
 701     int              vdwjidx3;
 702     real             jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
 703     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 704     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
 705     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
 706     real             dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13,cexp1_13,cexp2_13;
 707     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
 708     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
 709     real             dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23,cexp1_23,cexp2_23;
 710     real             dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31,cexp1_31,cexp2_31;
 711     real             dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32,cexp1_32,cexp2_32;
 712     real             dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33,cexp1_33,cexp2_33;
 713     real             velec,felec,velecsum,facel,crf,krf,krf2;
 714     real             *charge;
 715     int              nvdwtype;
 716     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 717     int              *vdwtype;
 718     real             *vdwparam;
 719     real             rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
 720
 721     x                = xx[0];
 722     f                = ff[0];
 723
 724     nri              = nlist->nri;
 725     iinr             = nlist->iinr;
 726     jindex           = nlist->jindex;
 727     jjnr             = nlist->jjnr;
 728     shiftidx         = nlist->shift;
 729     gid              = nlist->gid;
 730     shiftvec         = fr->shift_vec[0];
 731     fshift           = fr->fshift[0];
 732     facel            = fr->epsfac;
 733     charge           = mdatoms->chargeA;
 734     krf              = fr->ic->k_rf;
 735     krf2             = krf*2.0;
 736     crf              = fr->ic->c_rf;
 737     nvdwtype         = fr->ntype;
 738     vdwparam         = fr->nbfp;
 739     vdwtype          = mdatoms->typeA;
 740
 741     /* Setup water-specific parameters */
 742     inr              = nlist->iinr[0];
 743     iq1              = facel*charge[inr+1];
 744     iq2              = facel*charge[inr+2];
 745     iq3              = facel*charge[inr+3];
 746     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 747
 748     jq1              = charge[inr+1];
 749     jq2              = charge[inr+2];
 750     jq3              = charge[inr+3];
 751     vdwjidx0         = 2*vdwtype[inr+0];
 752     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 753     c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 754     qq11             = iq1*jq1;
 755     qq12             = iq1*jq2;
 756     qq13             = iq1*jq3;
 757     qq21             = iq2*jq1;
 758     qq22             = iq2*jq2;
 759     qq23             = iq2*jq3;
 760     qq31             = iq3*jq1;
 761     qq32             = iq3*jq2;
 762     qq33             = iq3*jq3;
 763
 764     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 765     rcutoff          = fr->rcoulomb;
 766     rcutoff2         = rcutoff*rcutoff;
 767
 768     rswitch          = fr->rvdw_switch;
 769     /* Setup switch parameters */
 770     d                = rcutoff-rswitch;
 771     swV3             = -10.0/(d*d*d);
 772     swV4             =  15.0/(d*d*d*d);
 773     swV5             =  -6.0/(d*d*d*d*d);
 774     swF2             = -30.0/(d*d*d);
 775     swF3             =  60.0/(d*d*d*d);
 776     swF4             = -30.0/(d*d*d*d*d);
 777
 778     outeriter        = 0;
 779     inneriter        = 0;
 780
 781     /* Start outer loop over neighborlists */
 782     for(iidx=0; iidx<nri; iidx++)
 783     {
 784         /* Load shift vector for this list */
 785         i_shift_offset   = DIM*shiftidx[iidx];
 786         shX              = shiftvec[i_shift_offset+XX];
 787         shY              = shiftvec[i_shift_offset+YY];
 788         shZ              = shiftvec[i_shift_offset+ZZ];
 789
 790         /* Load limits for loop over neighbors */
 791         j_index_start    = jindex[iidx];
 792         j_index_end      = jindex[iidx+1];
 793
 794         /* Get outer coordinate index */
 795         inr              = iinr[iidx];
 796         i_coord_offset   = DIM*inr;
 797
 798         /* Load i particle coords and add shift vector */
 799         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 800         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 801         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 802         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 803         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 804         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 805         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 806         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 807         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 808         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 809         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 810         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 811
 812         fix0             = 0.0;
 813         fiy0             = 0.0;
 814         fiz0             = 0.0;
 815         fix1             = 0.0;
 816         fiy1             = 0.0;
 817         fiz1             = 0.0;
 818         fix2             = 0.0;
 819         fiy2             = 0.0;
 820         fiz2             = 0.0;
 821         fix3             = 0.0;
 822         fiy3             = 0.0;
 823         fiz3             = 0.0;
 824
 825         /* Start inner kernel loop */
 826         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 827         {
 828             /* Get j neighbor index, and coordinate index */
 829             jnr              = jjnr[jidx];
 830             j_coord_offset   = DIM*jnr;
 831
 832             /* load j atom coordinates */
 833             jx0              = x[j_coord_offset+DIM*0+XX];
 834             jy0              = x[j_coord_offset+DIM*0+YY];
 835             jz0              = x[j_coord_offset+DIM*0+ZZ];
 836             jx1              = x[j_coord_offset+DIM*1+XX];
 837             jy1              = x[j_coord_offset+DIM*1+YY];
 838             jz1              = x[j_coord_offset+DIM*1+ZZ];
 839             jx2              = x[j_coord_offset+DIM*2+XX];
 840             jy2              = x[j_coord_offset+DIM*2+YY];
 841             jz2              = x[j_coord_offset+DIM*2+ZZ];
 842             jx3              = x[j_coord_offset+DIM*3+XX];
 843             jy3              = x[j_coord_offset+DIM*3+YY];
 844             jz3              = x[j_coord_offset+DIM*3+ZZ];
 845
 846             /* Calculate displacement vector */
 847             dx00             = ix0 - jx0;
 848             dy00             = iy0 - jy0;
 849             dz00             = iz0 - jz0;
 850             dx11             = ix1 - jx1;
 851             dy11             = iy1 - jy1;
 852             dz11             = iz1 - jz1;
 853             dx12             = ix1 - jx2;
 854             dy12             = iy1 - jy2;
 855             dz12             = iz1 - jz2;
 856             dx13             = ix1 - jx3;
 857             dy13             = iy1 - jy3;
 858             dz13             = iz1 - jz3;
 859             dx21             = ix2 - jx1;
 860             dy21             = iy2 - jy1;
 861             dz21             = iz2 - jz1;
 862             dx22             = ix2 - jx2;
 863             dy22             = iy2 - jy2;
 864             dz22             = iz2 - jz2;
 865             dx23             = ix2 - jx3;
 866             dy23             = iy2 - jy3;
 867             dz23             = iz2 - jz3;
 868             dx31             = ix3 - jx1;
 869             dy31             = iy3 - jy1;
 870             dz31             = iz3 - jz1;
 871             dx32             = ix3 - jx2;
 872             dy32             = iy3 - jy2;
 873             dz32             = iz3 - jz2;
 874             dx33             = ix3 - jx3;
 875             dy33             = iy3 - jy3;
 876             dz33             = iz3 - jz3;
 877
 878             /* Calculate squared distance and things based on it */
 879             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 880             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 881             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 882             rsq13            = dx13*dx13+dy13*dy13+dz13*dz13;
 883             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 884             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 885             rsq23            = dx23*dx23+dy23*dy23+dz23*dz23;
 886             rsq31            = dx31*dx31+dy31*dy31+dz31*dz31;
 887             rsq32            = dx32*dx32+dy32*dy32+dz32*dz32;
 888             rsq33            = dx33*dx33+dy33*dy33+dz33*dz33;
 889
 890             rinv00           = gmx_invsqrt(rsq00);
 891             rinv11           = gmx_invsqrt(rsq11);
 892             rinv12           = gmx_invsqrt(rsq12);
 893             rinv13           = gmx_invsqrt(rsq13);
 894             rinv21           = gmx_invsqrt(rsq21);
 895             rinv22           = gmx_invsqrt(rsq22);
 896             rinv23           = gmx_invsqrt(rsq23);
 897             rinv31           = gmx_invsqrt(rsq31);
 898             rinv32           = gmx_invsqrt(rsq32);
 899             rinv33           = gmx_invsqrt(rsq33);
 900
 901             rinvsq00         = rinv00*rinv00;
 902             rinvsq11         = rinv11*rinv11;
 903             rinvsq12         = rinv12*rinv12;
 904             rinvsq13         = rinv13*rinv13;
 905             rinvsq21         = rinv21*rinv21;
 906             rinvsq22         = rinv22*rinv22;
 907             rinvsq23         = rinv23*rinv23;
 908             rinvsq31         = rinv31*rinv31;
 909             rinvsq32         = rinv32*rinv32;
 910             rinvsq33         = rinv33*rinv33;
 911
 912             /**************************
 913              * CALCULATE INTERACTIONS *
 914              **************************/
 915
 916             if (rsq00<rcutoff2)
 917             {
 918
 919             r00              = rsq00*rinv00;
 920
 921             /* LENNARD-JONES DISPERSION/REPULSION */
 922
 923             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 924             vvdw6            = c6_00*rinvsix;
 925             vvdw12           = c12_00*rinvsix*rinvsix;
 926             vvdw             = vvdw12*(1.0/12.0) - vvdw6*(1.0/6.0);
 927             fvdw             = (vvdw12-vvdw6)*rinvsq00;
 928
 929             d                = r00-rswitch;
 930             d                = (d>0.0) ? d : 0.0;
 931             d2               = d*d;
 932             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
 933
 934             dsw              = d2*(swF2+d*(swF3+d*swF4));
 935
 936             /* Evaluate switch function */
 937             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 938             fvdw             = fvdw*sw - rinv00*vvdw*dsw;
 939
 940             fscal            = fvdw;
 941
 942             /* Calculate temporary vectorial force */
 943             tx               = fscal*dx00;
 944             ty               = fscal*dy00;
 945             tz               = fscal*dz00;
 946
 947             /* Update vectorial force */
 948             fix0            += tx;
 949             fiy0            += ty;
 950             fiz0            += tz;
 951             f[j_coord_offset+DIM*0+XX] -= tx;
 952             f[j_coord_offset+DIM*0+YY] -= ty;
 953             f[j_coord_offset+DIM*0+ZZ] -= tz;
 954
 955             }
 956
 957             /**************************
 958              * CALCULATE INTERACTIONS *
 959              **************************/
 960
 961             if (rsq11<rcutoff2)
 962             {
 963
 964             /* REACTION-FIELD ELECTROSTATICS */
 965             felec            = qq11*(rinv11*rinvsq11-krf2);
 966
 967             fscal            = felec;
 968
 969             /* Calculate temporary vectorial force */
 970             tx               = fscal*dx11;
 971             ty               = fscal*dy11;
 972             tz               = fscal*dz11;
 973
 974             /* Update vectorial force */
 975             fix1            += tx;
 976             fiy1            += ty;
 977             fiz1            += tz;
 978             f[j_coord_offset+DIM*1+XX] -= tx;
 979             f[j_coord_offset+DIM*1+YY] -= ty;
 980             f[j_coord_offset+DIM*1+ZZ] -= tz;
 981
 982             }
 983
 984             /**************************
 985              * CALCULATE INTERACTIONS *
 986              **************************/
 987
 988             if (rsq12<rcutoff2)
 989             {
 990
 991             /* REACTION-FIELD ELECTROSTATICS */
 992             felec            = qq12*(rinv12*rinvsq12-krf2);
 993
 994             fscal            = felec;
 995
 996             /* Calculate temporary vectorial force */
 997             tx               = fscal*dx12;
 998             ty               = fscal*dy12;
 999             tz               = fscal*dz12;
1000
1001             /* Update vectorial force */
1002             fix1            += tx;
1003             fiy1            += ty;
1004             fiz1            += tz;
1005             f[j_coord_offset+DIM*2+XX] -= tx;
1006             f[j_coord_offset+DIM*2+YY] -= ty;
1007             f[j_coord_offset+DIM*2+ZZ] -= tz;
1008
1009             }
1010
1011             /**************************
1012              * CALCULATE INTERACTIONS *
1013              **************************/
1014
1015             if (rsq13<rcutoff2)
1016             {
1017
1018             /* REACTION-FIELD ELECTROSTATICS */
1019             felec            = qq13*(rinv13*rinvsq13-krf2);
1020
1021             fscal            = felec;
1022
1023             /* Calculate temporary vectorial force */
1024             tx               = fscal*dx13;
1025             ty               = fscal*dy13;
1026             tz               = fscal*dz13;
1027
1028             /* Update vectorial force */
1029             fix1            += tx;
1030             fiy1            += ty;
1031             fiz1            += tz;
1032             f[j_coord_offset+DIM*3+XX] -= tx;
1033             f[j_coord_offset+DIM*3+YY] -= ty;
1034             f[j_coord_offset+DIM*3+ZZ] -= tz;
1035
1036             }
1037
1038             /**************************
1039              * CALCULATE INTERACTIONS *
1040              **************************/
1041
1042             if (rsq21<rcutoff2)
1043             {
1044
1045             /* REACTION-FIELD ELECTROSTATICS */
1046             felec            = qq21*(rinv21*rinvsq21-krf2);
1047
1048             fscal            = felec;
1049
1050             /* Calculate temporary vectorial force */
1051             tx               = fscal*dx21;
1052             ty               = fscal*dy21;
1053             tz               = fscal*dz21;
1054
1055             /* Update vectorial force */
1056             fix2            += tx;
1057             fiy2            += ty;
1058             fiz2            += tz;
1059             f[j_coord_offset+DIM*1+XX] -= tx;
1060             f[j_coord_offset+DIM*1+YY] -= ty;
1061             f[j_coord_offset+DIM*1+ZZ] -= tz;
1062
1063             }
1064
1065             /**************************
1066              * CALCULATE INTERACTIONS *
1067              **************************/
1068
1069             if (rsq22<rcutoff2)
1070             {
1071
1072             /* REACTION-FIELD ELECTROSTATICS */
1073             felec            = qq22*(rinv22*rinvsq22-krf2);
1074
1075             fscal            = felec;
1076
1077             /* Calculate temporary vectorial force */
1078             tx               = fscal*dx22;
1079             ty               = fscal*dy22;
1080             tz               = fscal*dz22;
1081
1082             /* Update vectorial force */
1083             fix2            += tx;
1084             fiy2            += ty;
1085             fiz2            += tz;
1086             f[j_coord_offset+DIM*2+XX] -= tx;
1087             f[j_coord_offset+DIM*2+YY] -= ty;
1088             f[j_coord_offset+DIM*2+ZZ] -= tz;
1089
1090             }
1091
1092             /**************************
1093              * CALCULATE INTERACTIONS *
1094              **************************/
1095
1096             if (rsq23<rcutoff2)
1097             {
1098
1099             /* REACTION-FIELD ELECTROSTATICS */
1100             felec            = qq23*(rinv23*rinvsq23-krf2);
1101
1102             fscal            = felec;
1103
1104             /* Calculate temporary vectorial force */
1105             tx               = fscal*dx23;
1106             ty               = fscal*dy23;
1107             tz               = fscal*dz23;
1108
1109             /* Update vectorial force */
1110             fix2            += tx;
1111             fiy2            += ty;
1112             fiz2            += tz;
1113             f[j_coord_offset+DIM*3+XX] -= tx;
1114             f[j_coord_offset+DIM*3+YY] -= ty;
1115             f[j_coord_offset+DIM*3+ZZ] -= tz;
1116
1117             }
1118
1119             /**************************
1120              * CALCULATE INTERACTIONS *
1121              **************************/
1122
1123             if (rsq31<rcutoff2)
1124             {
1125
1126             /* REACTION-FIELD ELECTROSTATICS */
1127             felec            = qq31*(rinv31*rinvsq31-krf2);
1128
1129             fscal            = felec;
1130
1131             /* Calculate temporary vectorial force */
1132             tx               = fscal*dx31;
1133             ty               = fscal*dy31;
1134             tz               = fscal*dz31;
1135
1136             /* Update vectorial force */
1137             fix3            += tx;
1138             fiy3            += ty;
1139             fiz3            += tz;
1140             f[j_coord_offset+DIM*1+XX] -= tx;
1141             f[j_coord_offset+DIM*1+YY] -= ty;
1142             f[j_coord_offset+DIM*1+ZZ] -= tz;
1143
1144             }
1145
1146             /**************************
1147              * CALCULATE INTERACTIONS *
1148              **************************/
1149
1150             if (rsq32<rcutoff2)
1151             {
1152
1153             /* REACTION-FIELD ELECTROSTATICS */
1154             felec            = qq32*(rinv32*rinvsq32-krf2);
1155
1156             fscal            = felec;
1157
1158             /* Calculate temporary vectorial force */
1159             tx               = fscal*dx32;
1160             ty               = fscal*dy32;
1161             tz               = fscal*dz32;
1162
1163             /* Update vectorial force */
1164             fix3            += tx;
1165             fiy3            += ty;
1166             fiz3            += tz;
1167             f[j_coord_offset+DIM*2+XX] -= tx;
1168             f[j_coord_offset+DIM*2+YY] -= ty;
1169             f[j_coord_offset+DIM*2+ZZ] -= tz;
1170
1171             }
1172
1173             /**************************
1174              * CALCULATE INTERACTIONS *
1175              **************************/
1176
1177             if (rsq33<rcutoff2)
1178             {
1179
1180             /* REACTION-FIELD ELECTROSTATICS */
1181             felec            = qq33*(rinv33*rinvsq33-krf2);
1182
1183             fscal            = felec;
1184
1185             /* Calculate temporary vectorial force */
1186             tx               = fscal*dx33;
1187             ty               = fscal*dy33;
1188             tz               = fscal*dz33;
1189
1190             /* Update vectorial force */
1191             fix3            += tx;
1192             fiy3            += ty;
1193             fiz3            += tz;
1194             f[j_coord_offset+DIM*3+XX] -= tx;
1195             f[j_coord_offset+DIM*3+YY] -= ty;
1196             f[j_coord_offset+DIM*3+ZZ] -= tz;
1197
1198             }
1199
1200             /* Inner loop uses 285 flops */
1201         }
1202         /* End of innermost loop */
1203
1204         tx = ty = tz = 0;
1205         f[i_coord_offset+DIM*0+XX] += fix0;
1206         f[i_coord_offset+DIM*0+YY] += fiy0;
1207         f[i_coord_offset+DIM*0+ZZ] += fiz0;
1208         tx                         += fix0;
1209         ty                         += fiy0;
1210         tz                         += fiz0;
1211         f[i_coord_offset+DIM*1+XX] += fix1;
1212         f[i_coord_offset+DIM*1+YY] += fiy1;
1213         f[i_coord_offset+DIM*1+ZZ] += fiz1;
1214         tx                         += fix1;
1215         ty                         += fiy1;
1216         tz                         += fiz1;
1217         f[i_coord_offset+DIM*2+XX] += fix2;
1218         f[i_coord_offset+DIM*2+YY] += fiy2;
1219         f[i_coord_offset+DIM*2+ZZ] += fiz2;
1220         tx                         += fix2;
1221         ty                         += fiy2;
1222         tz                         += fiz2;
1223         f[i_coord_offset+DIM*3+XX] += fix3;
1224         f[i_coord_offset+DIM*3+YY] += fiy3;
1225         f[i_coord_offset+DIM*3+ZZ] += fiz3;
1226         tx                         += fix3;
1227         ty                         += fiy3;
1228         tz                         += fiz3;
1229         fshift[i_shift_offset+XX]  += tx;
1230         fshift[i_shift_offset+YY]  += ty;
1231         fshift[i_shift_offset+ZZ]  += tz;
1232
1233         /* Increment number of inner iterations */
1234         inneriter                  += j_index_end - j_index_start;
1235
1236         /* Outer loop uses 39 flops */
1237     }
1238
1239     /* Increment number of outer iterations */
1240     outeriter        += nri;
1241
1242     /* Update outer/inner flops */
1243
1244     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*39 + inneriter*285);
1245 }