src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecRFCut_VdwLJSw_GeomW4W4_c.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
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  17  * Lesser General Public License for more details.
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  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS c kernel generator.
  37  */
  38 #include "config.h"
  39
  40 #include <math.h>
  41
  42 #include "../nb_kernel.h"
  43 #include "types/simple.h"
  44 #include "gromacs/math/vec.h"
  45 #include "nrnb.h"
  46
  47 /*
  48  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwLJSw_GeomW4W4_VF_c
  49  * Electrostatics interaction: ReactionField
  50  * VdW interaction:            LennardJones
  51  * Geometry:                   Water4-Water4
  52  * Calculate force/pot:        PotentialAndForce
  53  */
  54 void
  55 nb_kernel_ElecRFCut_VdwLJSw_GeomW4W4_VF_c
  56                     (t_nblist                    * gmx_restrict       nlist,
  57                      rvec                        * gmx_restrict          xx,
  58                      rvec                        * gmx_restrict          ff,
  59                      t_forcerec                  * gmx_restrict          fr,
  60                      t_mdatoms                   * gmx_restrict     mdatoms,
  61                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  62                      t_nrnb                      * gmx_restrict        nrnb)
  63 {
  64     int              i_shift_offset,i_coord_offset,j_coord_offset;
  65     int              j_index_start,j_index_end;
  66     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
  67     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
  68     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  69     real             *shiftvec,*fshift,*x,*f;
  70     int              vdwioffset0;
  71     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  72     int              vdwioffset1;
  73     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  74     int              vdwioffset2;
  75     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  76     int              vdwioffset3;
  77     real             ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  78     int              vdwjidx0;
  79     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  80     int              vdwjidx1;
  81     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  82     int              vdwjidx2;
  83     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  84     int              vdwjidx3;
  85     real             jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
  86     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
  87     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
  88     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
  89     real             dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13,cexp1_13,cexp2_13;
  90     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
  91     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
  92     real             dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23,cexp1_23,cexp2_23;
  93     real             dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31,cexp1_31,cexp2_31;
  94     real             dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32,cexp1_32,cexp2_32;
  95     real             dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33,cexp1_33,cexp2_33;
  96     real             velec,felec,velecsum,facel,crf,krf,krf2;
  97     real             *charge;
  98     int              nvdwtype;
  99     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 100     int              *vdwtype;
 101     real             *vdwparam;
 102     real             rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
 103
 104     x                = xx[0];
 105     f                = ff[0];
 106
 107     nri              = nlist->nri;
 108     iinr             = nlist->iinr;
 109     jindex           = nlist->jindex;
 110     jjnr             = nlist->jjnr;
 111     shiftidx         = nlist->shift;
 112     gid              = nlist->gid;
 113     shiftvec         = fr->shift_vec[0];
 114     fshift           = fr->fshift[0];
 115     facel            = fr->epsfac;
 116     charge           = mdatoms->chargeA;
 117     krf              = fr->ic->k_rf;
 118     krf2             = krf*2.0;
 119     crf              = fr->ic->c_rf;
 120     nvdwtype         = fr->ntype;
 121     vdwparam         = fr->nbfp;
 122     vdwtype          = mdatoms->typeA;
 123
 124     /* Setup water-specific parameters */
 125     inr              = nlist->iinr[0];
 126     iq1              = facel*charge[inr+1];
 127     iq2              = facel*charge[inr+2];
 128     iq3              = facel*charge[inr+3];
 129     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 130
 131     jq1              = charge[inr+1];
 132     jq2              = charge[inr+2];
 133     jq3              = charge[inr+3];
 134     vdwjidx0         = 2*vdwtype[inr+0];
 135     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 136     c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 137     qq11             = iq1*jq1;
 138     qq12             = iq1*jq2;
 139     qq13             = iq1*jq3;
 140     qq21             = iq2*jq1;
 141     qq22             = iq2*jq2;
 142     qq23             = iq2*jq3;
 143     qq31             = iq3*jq1;
 144     qq32             = iq3*jq2;
 145     qq33             = iq3*jq3;
 146
 147     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 148     rcutoff          = fr->rcoulomb;
 149     rcutoff2         = rcutoff*rcutoff;
 150
 151     rswitch          = fr->rvdw_switch;
 152     /* Setup switch parameters */
 153     d                = rcutoff-rswitch;
 154     swV3             = -10.0/(d*d*d);
 155     swV4             =  15.0/(d*d*d*d);
 156     swV5             =  -6.0/(d*d*d*d*d);
 157     swF2             = -30.0/(d*d*d);
 158     swF3             =  60.0/(d*d*d*d);
 159     swF4             = -30.0/(d*d*d*d*d);
 160
 161     outeriter        = 0;
 162     inneriter        = 0;
 163
 164     /* Start outer loop over neighborlists */
 165     for(iidx=0; iidx<nri; iidx++)
 166     {
 167         /* Load shift vector for this list */
 168         i_shift_offset   = DIM*shiftidx[iidx];
 169         shX              = shiftvec[i_shift_offset+XX];
 170         shY              = shiftvec[i_shift_offset+YY];
 171         shZ              = shiftvec[i_shift_offset+ZZ];
 172
 173         /* Load limits for loop over neighbors */
 174         j_index_start    = jindex[iidx];
 175         j_index_end      = jindex[iidx+1];
 176
 177         /* Get outer coordinate index */
 178         inr              = iinr[iidx];
 179         i_coord_offset   = DIM*inr;
 180
 181         /* Load i particle coords and add shift vector */
 182         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 183         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 184         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 185         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 186         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 187         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 188         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 189         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 190         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 191         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 192         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 193         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 194
 195         fix0             = 0.0;
 196         fiy0             = 0.0;
 197         fiz0             = 0.0;
 198         fix1             = 0.0;
 199         fiy1             = 0.0;
 200         fiz1             = 0.0;
 201         fix2             = 0.0;
 202         fiy2             = 0.0;
 203         fiz2             = 0.0;
 204         fix3             = 0.0;
 205         fiy3             = 0.0;
 206         fiz3             = 0.0;
 207
 208         /* Reset potential sums */
 209         velecsum         = 0.0;
 210         vvdwsum          = 0.0;
 211
 212         /* Start inner kernel loop */
 213         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 214         {
 215             /* Get j neighbor index, and coordinate index */
 216             jnr              = jjnr[jidx];
 217             j_coord_offset   = DIM*jnr;
 218
 219             /* load j atom coordinates */
 220             jx0              = x[j_coord_offset+DIM*0+XX];
 221             jy0              = x[j_coord_offset+DIM*0+YY];
 222             jz0              = x[j_coord_offset+DIM*0+ZZ];
 223             jx1              = x[j_coord_offset+DIM*1+XX];
 224             jy1              = x[j_coord_offset+DIM*1+YY];
 225             jz1              = x[j_coord_offset+DIM*1+ZZ];
 226             jx2              = x[j_coord_offset+DIM*2+XX];
 227             jy2              = x[j_coord_offset+DIM*2+YY];
 228             jz2              = x[j_coord_offset+DIM*2+ZZ];
 229             jx3              = x[j_coord_offset+DIM*3+XX];
 230             jy3              = x[j_coord_offset+DIM*3+YY];
 231             jz3              = x[j_coord_offset+DIM*3+ZZ];
 232
 233             /* Calculate displacement vector */
 234             dx00             = ix0 - jx0;
 235             dy00             = iy0 - jy0;
 236             dz00             = iz0 - jz0;
 237             dx11             = ix1 - jx1;
 238             dy11             = iy1 - jy1;
 239             dz11             = iz1 - jz1;
 240             dx12             = ix1 - jx2;
 241             dy12             = iy1 - jy2;
 242             dz12             = iz1 - jz2;
 243             dx13             = ix1 - jx3;
 244             dy13             = iy1 - jy3;
 245             dz13             = iz1 - jz3;
 246             dx21             = ix2 - jx1;
 247             dy21             = iy2 - jy1;
 248             dz21             = iz2 - jz1;
 249             dx22             = ix2 - jx2;
 250             dy22             = iy2 - jy2;
 251             dz22             = iz2 - jz2;
 252             dx23             = ix2 - jx3;
 253             dy23             = iy2 - jy3;
 254             dz23             = iz2 - jz3;
 255             dx31             = ix3 - jx1;
 256             dy31             = iy3 - jy1;
 257             dz31             = iz3 - jz1;
 258             dx32             = ix3 - jx2;
 259             dy32             = iy3 - jy2;
 260             dz32             = iz3 - jz2;
 261             dx33             = ix3 - jx3;
 262             dy33             = iy3 - jy3;
 263             dz33             = iz3 - jz3;
 264
 265             /* Calculate squared distance and things based on it */
 266             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 267             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 268             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 269             rsq13            = dx13*dx13+dy13*dy13+dz13*dz13;
 270             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 271             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 272             rsq23            = dx23*dx23+dy23*dy23+dz23*dz23;
 273             rsq31            = dx31*dx31+dy31*dy31+dz31*dz31;
 274             rsq32            = dx32*dx32+dy32*dy32+dz32*dz32;
 275             rsq33            = dx33*dx33+dy33*dy33+dz33*dz33;
 276
 277             rinv00           = gmx_invsqrt(rsq00);
 278             rinv11           = gmx_invsqrt(rsq11);
 279             rinv12           = gmx_invsqrt(rsq12);
 280             rinv13           = gmx_invsqrt(rsq13);
 281             rinv21           = gmx_invsqrt(rsq21);
 282             rinv22           = gmx_invsqrt(rsq22);
 283             rinv23           = gmx_invsqrt(rsq23);
 284             rinv31           = gmx_invsqrt(rsq31);
 285             rinv32           = gmx_invsqrt(rsq32);
 286             rinv33           = gmx_invsqrt(rsq33);
 287
 288             rinvsq00         = rinv00*rinv00;
 289             rinvsq11         = rinv11*rinv11;
 290             rinvsq12         = rinv12*rinv12;
 291             rinvsq13         = rinv13*rinv13;
 292             rinvsq21         = rinv21*rinv21;
 293             rinvsq22         = rinv22*rinv22;
 294             rinvsq23         = rinv23*rinv23;
 295             rinvsq31         = rinv31*rinv31;
 296             rinvsq32         = rinv32*rinv32;
 297             rinvsq33         = rinv33*rinv33;
 298
 299             /**************************
 300              * CALCULATE INTERACTIONS *
 301              **************************/
 302
 303             if (rsq00<rcutoff2)
 304             {
 305
 306             r00              = rsq00*rinv00;
 307
 308             /* LENNARD-JONES DISPERSION/REPULSION */
 309
 310             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 311             vvdw6            = c6_00*rinvsix;
 312             vvdw12           = c12_00*rinvsix*rinvsix;
 313             vvdw             = vvdw12*(1.0/12.0) - vvdw6*(1.0/6.0);
 314             fvdw             = (vvdw12-vvdw6)*rinvsq00;
 315
 316             d                = r00-rswitch;
 317             d                = (d>0.0) ? d : 0.0;
 318             d2               = d*d;
 319             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
 320
 321             dsw              = d2*(swF2+d*(swF3+d*swF4));
 322
 323             /* Evaluate switch function */
 324             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 325             fvdw             = fvdw*sw - rinv00*vvdw*dsw;
 326             vvdw            *= sw;
 327
 328             /* Update potential sums from outer loop */
 329             vvdwsum         += vvdw;
 330
 331             fscal            = fvdw;
 332
 333             /* Calculate temporary vectorial force */
 334             tx               = fscal*dx00;
 335             ty               = fscal*dy00;
 336             tz               = fscal*dz00;
 337
 338             /* Update vectorial force */
 339             fix0            += tx;
 340             fiy0            += ty;
 341             fiz0            += tz;
 342             f[j_coord_offset+DIM*0+XX] -= tx;
 343             f[j_coord_offset+DIM*0+YY] -= ty;
 344             f[j_coord_offset+DIM*0+ZZ] -= tz;
 345
 346             }
 347
 348             /**************************
 349              * CALCULATE INTERACTIONS *
 350              **************************/
 351
 352             if (rsq11<rcutoff2)
 353             {
 354
 355             /* REACTION-FIELD ELECTROSTATICS */
 356             velec            = qq11*(rinv11+krf*rsq11-crf);
 357             felec            = qq11*(rinv11*rinvsq11-krf2);
 358
 359             /* Update potential sums from outer loop */
 360             velecsum        += velec;
 361
 362             fscal            = felec;
 363
 364             /* Calculate temporary vectorial force */
 365             tx               = fscal*dx11;
 366             ty               = fscal*dy11;
 367             tz               = fscal*dz11;
 368
 369             /* Update vectorial force */
 370             fix1            += tx;
 371             fiy1            += ty;
 372             fiz1            += tz;
 373             f[j_coord_offset+DIM*1+XX] -= tx;
 374             f[j_coord_offset+DIM*1+YY] -= ty;
 375             f[j_coord_offset+DIM*1+ZZ] -= tz;
 376
 377             }
 378
 379             /**************************
 380              * CALCULATE INTERACTIONS *
 381              **************************/
 382
 383             if (rsq12<rcutoff2)
 384             {
 385
 386             /* REACTION-FIELD ELECTROSTATICS */
 387             velec            = qq12*(rinv12+krf*rsq12-crf);
 388             felec            = qq12*(rinv12*rinvsq12-krf2);
 389
 390             /* Update potential sums from outer loop */
 391             velecsum        += velec;
 392
 393             fscal            = felec;
 394
 395             /* Calculate temporary vectorial force */
 396             tx               = fscal*dx12;
 397             ty               = fscal*dy12;
 398             tz               = fscal*dz12;
 399
 400             /* Update vectorial force */
 401             fix1            += tx;
 402             fiy1            += ty;
 403             fiz1            += tz;
 404             f[j_coord_offset+DIM*2+XX] -= tx;
 405             f[j_coord_offset+DIM*2+YY] -= ty;
 406             f[j_coord_offset+DIM*2+ZZ] -= tz;
 407
 408             }
 409
 410             /**************************
 411              * CALCULATE INTERACTIONS *
 412              **************************/
 413
 414             if (rsq13<rcutoff2)
 415             {
 416
 417             /* REACTION-FIELD ELECTROSTATICS */
 418             velec            = qq13*(rinv13+krf*rsq13-crf);
 419             felec            = qq13*(rinv13*rinvsq13-krf2);
 420
 421             /* Update potential sums from outer loop */
 422             velecsum        += velec;
 423
 424             fscal            = felec;
 425
 426             /* Calculate temporary vectorial force */
 427             tx               = fscal*dx13;
 428             ty               = fscal*dy13;
 429             tz               = fscal*dz13;
 430
 431             /* Update vectorial force */
 432             fix1            += tx;
 433             fiy1            += ty;
 434             fiz1            += tz;
 435             f[j_coord_offset+DIM*3+XX] -= tx;
 436             f[j_coord_offset+DIM*3+YY] -= ty;
 437             f[j_coord_offset+DIM*3+ZZ] -= tz;
 438
 439             }
 440
 441             /**************************
 442              * CALCULATE INTERACTIONS *
 443              **************************/
 444
 445             if (rsq21<rcutoff2)
 446             {
 447
 448             /* REACTION-FIELD ELECTROSTATICS */
 449             velec            = qq21*(rinv21+krf*rsq21-crf);
 450             felec            = qq21*(rinv21*rinvsq21-krf2);
 451
 452             /* Update potential sums from outer loop */
 453             velecsum        += velec;
 454
 455             fscal            = felec;
 456
 457             /* Calculate temporary vectorial force */
 458             tx               = fscal*dx21;
 459             ty               = fscal*dy21;
 460             tz               = fscal*dz21;
 461
 462             /* Update vectorial force */
 463             fix2            += tx;
 464             fiy2            += ty;
 465             fiz2            += tz;
 466             f[j_coord_offset+DIM*1+XX] -= tx;
 467             f[j_coord_offset+DIM*1+YY] -= ty;
 468             f[j_coord_offset+DIM*1+ZZ] -= tz;
 469
 470             }
 471
 472             /**************************
 473              * CALCULATE INTERACTIONS *
 474              **************************/
 475
 476             if (rsq22<rcutoff2)
 477             {
 478
 479             /* REACTION-FIELD ELECTROSTATICS */
 480             velec            = qq22*(rinv22+krf*rsq22-crf);
 481             felec            = qq22*(rinv22*rinvsq22-krf2);
 482
 483             /* Update potential sums from outer loop */
 484             velecsum        += velec;
 485
 486             fscal            = felec;
 487
 488             /* Calculate temporary vectorial force */
 489             tx               = fscal*dx22;
 490             ty               = fscal*dy22;
 491             tz               = fscal*dz22;
 492
 493             /* Update vectorial force */
 494             fix2            += tx;
 495             fiy2            += ty;
 496             fiz2            += tz;
 497             f[j_coord_offset+DIM*2+XX] -= tx;
 498             f[j_coord_offset+DIM*2+YY] -= ty;
 499             f[j_coord_offset+DIM*2+ZZ] -= tz;
 500
 501             }
 502
 503             /**************************
 504              * CALCULATE INTERACTIONS *
 505              **************************/
 506
 507             if (rsq23<rcutoff2)
 508             {
 509
 510             /* REACTION-FIELD ELECTROSTATICS */
 511             velec            = qq23*(rinv23+krf*rsq23-crf);
 512             felec            = qq23*(rinv23*rinvsq23-krf2);
 513
 514             /* Update potential sums from outer loop */
 515             velecsum        += velec;
 516
 517             fscal            = felec;
 518
 519             /* Calculate temporary vectorial force */
 520             tx               = fscal*dx23;
 521             ty               = fscal*dy23;
 522             tz               = fscal*dz23;
 523
 524             /* Update vectorial force */
 525             fix2            += tx;
 526             fiy2            += ty;
 527             fiz2            += tz;
 528             f[j_coord_offset+DIM*3+XX] -= tx;
 529             f[j_coord_offset+DIM*3+YY] -= ty;
 530             f[j_coord_offset+DIM*3+ZZ] -= tz;
 531
 532             }
 533
 534             /**************************
 535              * CALCULATE INTERACTIONS *
 536              **************************/
 537
 538             if (rsq31<rcutoff2)
 539             {
 540
 541             /* REACTION-FIELD ELECTROSTATICS */
 542             velec            = qq31*(rinv31+krf*rsq31-crf);
 543             felec            = qq31*(rinv31*rinvsq31-krf2);
 544
 545             /* Update potential sums from outer loop */
 546             velecsum        += velec;
 547
 548             fscal            = felec;
 549
 550             /* Calculate temporary vectorial force */
 551             tx               = fscal*dx31;
 552             ty               = fscal*dy31;
 553             tz               = fscal*dz31;
 554
 555             /* Update vectorial force */
 556             fix3            += tx;
 557             fiy3            += ty;
 558             fiz3            += tz;
 559             f[j_coord_offset+DIM*1+XX] -= tx;
 560             f[j_coord_offset+DIM*1+YY] -= ty;
 561             f[j_coord_offset+DIM*1+ZZ] -= tz;
 562
 563             }
 564
 565             /**************************
 566              * CALCULATE INTERACTIONS *
 567              **************************/
 568
 569             if (rsq32<rcutoff2)
 570             {
 571
 572             /* REACTION-FIELD ELECTROSTATICS */
 573             velec            = qq32*(rinv32+krf*rsq32-crf);
 574             felec            = qq32*(rinv32*rinvsq32-krf2);
 575
 576             /* Update potential sums from outer loop */
 577             velecsum        += velec;
 578
 579             fscal            = felec;
 580
 581             /* Calculate temporary vectorial force */
 582             tx               = fscal*dx32;
 583             ty               = fscal*dy32;
 584             tz               = fscal*dz32;
 585
 586             /* Update vectorial force */
 587             fix3            += tx;
 588             fiy3            += ty;
 589             fiz3            += tz;
 590             f[j_coord_offset+DIM*2+XX] -= tx;
 591             f[j_coord_offset+DIM*2+YY] -= ty;
 592             f[j_coord_offset+DIM*2+ZZ] -= tz;
 593
 594             }
 595
 596             /**************************
 597              * CALCULATE INTERACTIONS *
 598              **************************/
 599
 600             if (rsq33<rcutoff2)
 601             {
 602
 603             /* REACTION-FIELD ELECTROSTATICS */
 604             velec            = qq33*(rinv33+krf*rsq33-crf);
 605             felec            = qq33*(rinv33*rinvsq33-krf2);
 606
 607             /* Update potential sums from outer loop */
 608             velecsum        += velec;
 609
 610             fscal            = felec;
 611
 612             /* Calculate temporary vectorial force */
 613             tx               = fscal*dx33;
 614             ty               = fscal*dy33;
 615             tz               = fscal*dz33;
 616
 617             /* Update vectorial force */
 618             fix3            += tx;
 619             fiy3            += ty;
 620             fiz3            += tz;
 621             f[j_coord_offset+DIM*3+XX] -= tx;
 622             f[j_coord_offset+DIM*3+YY] -= ty;
 623             f[j_coord_offset+DIM*3+ZZ] -= tz;
 624
 625             }
 626
 627             /* Inner loop uses 332 flops */
 628         }
 629         /* End of innermost loop */
 630
 631         tx = ty = tz = 0;
 632         f[i_coord_offset+DIM*0+XX] += fix0;
 633         f[i_coord_offset+DIM*0+YY] += fiy0;
 634         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 635         tx                         += fix0;
 636         ty                         += fiy0;
 637         tz                         += fiz0;
 638         f[i_coord_offset+DIM*1+XX] += fix1;
 639         f[i_coord_offset+DIM*1+YY] += fiy1;
 640         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 641         tx                         += fix1;
 642         ty                         += fiy1;
 643         tz                         += fiz1;
 644         f[i_coord_offset+DIM*2+XX] += fix2;
 645         f[i_coord_offset+DIM*2+YY] += fiy2;
 646         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 647         tx                         += fix2;
 648         ty                         += fiy2;
 649         tz                         += fiz2;
 650         f[i_coord_offset+DIM*3+XX] += fix3;
 651         f[i_coord_offset+DIM*3+YY] += fiy3;
 652         f[i_coord_offset+DIM*3+ZZ] += fiz3;
 653         tx                         += fix3;
 654         ty                         += fiy3;
 655         tz                         += fiz3;
 656         fshift[i_shift_offset+XX]  += tx;
 657         fshift[i_shift_offset+YY]  += ty;
 658         fshift[i_shift_offset+ZZ]  += tz;
 659
 660         ggid                        = gid[iidx];
 661         /* Update potential energies */
 662         kernel_data->energygrp_elec[ggid] += velecsum;
 663         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 664
 665         /* Increment number of inner iterations */
 666         inneriter                  += j_index_end - j_index_start;
 667
 668         /* Outer loop uses 41 flops */
 669     }
 670
 671     /* Increment number of outer iterations */
 672     outeriter        += nri;
 673
 674     /* Update outer/inner flops */
 675
 676     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*41 + inneriter*332);
 677 }
 678 /*
 679  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwLJSw_GeomW4W4_F_c
 680  * Electrostatics interaction: ReactionField
 681  * VdW interaction:            LennardJones
 682  * Geometry:                   Water4-Water4
 683  * Calculate force/pot:        Force
 684  */
 685 void
 686 nb_kernel_ElecRFCut_VdwLJSw_GeomW4W4_F_c
 687                     (t_nblist                    * gmx_restrict       nlist,
 688                      rvec                        * gmx_restrict          xx,
 689                      rvec                        * gmx_restrict          ff,
 690                      t_forcerec                  * gmx_restrict          fr,
 691                      t_mdatoms                   * gmx_restrict     mdatoms,
 692                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 693                      t_nrnb                      * gmx_restrict        nrnb)
 694 {
 695     int              i_shift_offset,i_coord_offset,j_coord_offset;
 696     int              j_index_start,j_index_end;
 697     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 698     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 699     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 700     real             *shiftvec,*fshift,*x,*f;
 701     int              vdwioffset0;
 702     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 703     int              vdwioffset1;
 704     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 705     int              vdwioffset2;
 706     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 707     int              vdwioffset3;
 708     real             ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 709     int              vdwjidx0;
 710     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 711     int              vdwjidx1;
 712     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
 713     int              vdwjidx2;
 714     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
 715     int              vdwjidx3;
 716     real             jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
 717     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 718     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
 719     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
 720     real             dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13,cexp1_13,cexp2_13;
 721     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
 722     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
 723     real             dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23,cexp1_23,cexp2_23;
 724     real             dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31,cexp1_31,cexp2_31;
 725     real             dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32,cexp1_32,cexp2_32;
 726     real             dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33,cexp1_33,cexp2_33;
 727     real             velec,felec,velecsum,facel,crf,krf,krf2;
 728     real             *charge;
 729     int              nvdwtype;
 730     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 731     int              *vdwtype;
 732     real             *vdwparam;
 733     real             rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
 734
 735     x                = xx[0];
 736     f                = ff[0];
 737
 738     nri              = nlist->nri;
 739     iinr             = nlist->iinr;
 740     jindex           = nlist->jindex;
 741     jjnr             = nlist->jjnr;
 742     shiftidx         = nlist->shift;
 743     gid              = nlist->gid;
 744     shiftvec         = fr->shift_vec[0];
 745     fshift           = fr->fshift[0];
 746     facel            = fr->epsfac;
 747     charge           = mdatoms->chargeA;
 748     krf              = fr->ic->k_rf;
 749     krf2             = krf*2.0;
 750     crf              = fr->ic->c_rf;
 751     nvdwtype         = fr->ntype;
 752     vdwparam         = fr->nbfp;
 753     vdwtype          = mdatoms->typeA;
 754
 755     /* Setup water-specific parameters */
 756     inr              = nlist->iinr[0];
 757     iq1              = facel*charge[inr+1];
 758     iq2              = facel*charge[inr+2];
 759     iq3              = facel*charge[inr+3];
 760     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 761
 762     jq1              = charge[inr+1];
 763     jq2              = charge[inr+2];
 764     jq3              = charge[inr+3];
 765     vdwjidx0         = 2*vdwtype[inr+0];
 766     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 767     c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 768     qq11             = iq1*jq1;
 769     qq12             = iq1*jq2;
 770     qq13             = iq1*jq3;
 771     qq21             = iq2*jq1;
 772     qq22             = iq2*jq2;
 773     qq23             = iq2*jq3;
 774     qq31             = iq3*jq1;
 775     qq32             = iq3*jq2;
 776     qq33             = iq3*jq3;
 777
 778     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 779     rcutoff          = fr->rcoulomb;
 780     rcutoff2         = rcutoff*rcutoff;
 781
 782     rswitch          = fr->rvdw_switch;
 783     /* Setup switch parameters */
 784     d                = rcutoff-rswitch;
 785     swV3             = -10.0/(d*d*d);
 786     swV4             =  15.0/(d*d*d*d);
 787     swV5             =  -6.0/(d*d*d*d*d);
 788     swF2             = -30.0/(d*d*d);
 789     swF3             =  60.0/(d*d*d*d);
 790     swF4             = -30.0/(d*d*d*d*d);
 791
 792     outeriter        = 0;
 793     inneriter        = 0;
 794
 795     /* Start outer loop over neighborlists */
 796     for(iidx=0; iidx<nri; iidx++)
 797     {
 798         /* Load shift vector for this list */
 799         i_shift_offset   = DIM*shiftidx[iidx];
 800         shX              = shiftvec[i_shift_offset+XX];
 801         shY              = shiftvec[i_shift_offset+YY];
 802         shZ              = shiftvec[i_shift_offset+ZZ];
 803
 804         /* Load limits for loop over neighbors */
 805         j_index_start    = jindex[iidx];
 806         j_index_end      = jindex[iidx+1];
 807
 808         /* Get outer coordinate index */
 809         inr              = iinr[iidx];
 810         i_coord_offset   = DIM*inr;
 811
 812         /* Load i particle coords and add shift vector */
 813         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 814         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 815         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 816         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 817         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 818         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 819         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 820         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 821         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 822         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 823         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 824         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 825
 826         fix0             = 0.0;
 827         fiy0             = 0.0;
 828         fiz0             = 0.0;
 829         fix1             = 0.0;
 830         fiy1             = 0.0;
 831         fiz1             = 0.0;
 832         fix2             = 0.0;
 833         fiy2             = 0.0;
 834         fiz2             = 0.0;
 835         fix3             = 0.0;
 836         fiy3             = 0.0;
 837         fiz3             = 0.0;
 838
 839         /* Start inner kernel loop */
 840         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 841         {
 842             /* Get j neighbor index, and coordinate index */
 843             jnr              = jjnr[jidx];
 844             j_coord_offset   = DIM*jnr;
 845
 846             /* load j atom coordinates */
 847             jx0              = x[j_coord_offset+DIM*0+XX];
 848             jy0              = x[j_coord_offset+DIM*0+YY];
 849             jz0              = x[j_coord_offset+DIM*0+ZZ];
 850             jx1              = x[j_coord_offset+DIM*1+XX];
 851             jy1              = x[j_coord_offset+DIM*1+YY];
 852             jz1              = x[j_coord_offset+DIM*1+ZZ];
 853             jx2              = x[j_coord_offset+DIM*2+XX];
 854             jy2              = x[j_coord_offset+DIM*2+YY];
 855             jz2              = x[j_coord_offset+DIM*2+ZZ];
 856             jx3              = x[j_coord_offset+DIM*3+XX];
 857             jy3              = x[j_coord_offset+DIM*3+YY];
 858             jz3              = x[j_coord_offset+DIM*3+ZZ];
 859
 860             /* Calculate displacement vector */
 861             dx00             = ix0 - jx0;
 862             dy00             = iy0 - jy0;
 863             dz00             = iz0 - jz0;
 864             dx11             = ix1 - jx1;
 865             dy11             = iy1 - jy1;
 866             dz11             = iz1 - jz1;
 867             dx12             = ix1 - jx2;
 868             dy12             = iy1 - jy2;
 869             dz12             = iz1 - jz2;
 870             dx13             = ix1 - jx3;
 871             dy13             = iy1 - jy3;
 872             dz13             = iz1 - jz3;
 873             dx21             = ix2 - jx1;
 874             dy21             = iy2 - jy1;
 875             dz21             = iz2 - jz1;
 876             dx22             = ix2 - jx2;
 877             dy22             = iy2 - jy2;
 878             dz22             = iz2 - jz2;
 879             dx23             = ix2 - jx3;
 880             dy23             = iy2 - jy3;
 881             dz23             = iz2 - jz3;
 882             dx31             = ix3 - jx1;
 883             dy31             = iy3 - jy1;
 884             dz31             = iz3 - jz1;
 885             dx32             = ix3 - jx2;
 886             dy32             = iy3 - jy2;
 887             dz32             = iz3 - jz2;
 888             dx33             = ix3 - jx3;
 889             dy33             = iy3 - jy3;
 890             dz33             = iz3 - jz3;
 891
 892             /* Calculate squared distance and things based on it */
 893             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 894             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 895             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 896             rsq13            = dx13*dx13+dy13*dy13+dz13*dz13;
 897             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 898             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 899             rsq23            = dx23*dx23+dy23*dy23+dz23*dz23;
 900             rsq31            = dx31*dx31+dy31*dy31+dz31*dz31;
 901             rsq32            = dx32*dx32+dy32*dy32+dz32*dz32;
 902             rsq33            = dx33*dx33+dy33*dy33+dz33*dz33;
 903
 904             rinv00           = gmx_invsqrt(rsq00);
 905             rinv11           = gmx_invsqrt(rsq11);
 906             rinv12           = gmx_invsqrt(rsq12);
 907             rinv13           = gmx_invsqrt(rsq13);
 908             rinv21           = gmx_invsqrt(rsq21);
 909             rinv22           = gmx_invsqrt(rsq22);
 910             rinv23           = gmx_invsqrt(rsq23);
 911             rinv31           = gmx_invsqrt(rsq31);
 912             rinv32           = gmx_invsqrt(rsq32);
 913             rinv33           = gmx_invsqrt(rsq33);
 914
 915             rinvsq00         = rinv00*rinv00;
 916             rinvsq11         = rinv11*rinv11;
 917             rinvsq12         = rinv12*rinv12;
 918             rinvsq13         = rinv13*rinv13;
 919             rinvsq21         = rinv21*rinv21;
 920             rinvsq22         = rinv22*rinv22;
 921             rinvsq23         = rinv23*rinv23;
 922             rinvsq31         = rinv31*rinv31;
 923             rinvsq32         = rinv32*rinv32;
 924             rinvsq33         = rinv33*rinv33;
 925
 926             /**************************
 927              * CALCULATE INTERACTIONS *
 928              **************************/
 929
 930             if (rsq00<rcutoff2)
 931             {
 932
 933             r00              = rsq00*rinv00;
 934
 935             /* LENNARD-JONES DISPERSION/REPULSION */
 936
 937             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 938             vvdw6            = c6_00*rinvsix;
 939             vvdw12           = c12_00*rinvsix*rinvsix;
 940             vvdw             = vvdw12*(1.0/12.0) - vvdw6*(1.0/6.0);
 941             fvdw             = (vvdw12-vvdw6)*rinvsq00;
 942
 943             d                = r00-rswitch;
 944             d                = (d>0.0) ? d : 0.0;
 945             d2               = d*d;
 946             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
 947
 948             dsw              = d2*(swF2+d*(swF3+d*swF4));
 949
 950             /* Evaluate switch function */
 951             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 952             fvdw             = fvdw*sw - rinv00*vvdw*dsw;
 953
 954             fscal            = fvdw;
 955
 956             /* Calculate temporary vectorial force */
 957             tx               = fscal*dx00;
 958             ty               = fscal*dy00;
 959             tz               = fscal*dz00;
 960
 961             /* Update vectorial force */
 962             fix0            += tx;
 963             fiy0            += ty;
 964             fiz0            += tz;
 965             f[j_coord_offset+DIM*0+XX] -= tx;
 966             f[j_coord_offset+DIM*0+YY] -= ty;
 967             f[j_coord_offset+DIM*0+ZZ] -= tz;
 968
 969             }
 970
 971             /**************************
 972              * CALCULATE INTERACTIONS *
 973              **************************/
 974
 975             if (rsq11<rcutoff2)
 976             {
 977
 978             /* REACTION-FIELD ELECTROSTATICS */
 979             felec            = qq11*(rinv11*rinvsq11-krf2);
 980
 981             fscal            = felec;
 982
 983             /* Calculate temporary vectorial force */
 984             tx               = fscal*dx11;
 985             ty               = fscal*dy11;
 986             tz               = fscal*dz11;
 987
 988             /* Update vectorial force */
 989             fix1            += tx;
 990             fiy1            += ty;
 991             fiz1            += tz;
 992             f[j_coord_offset+DIM*1+XX] -= tx;
 993             f[j_coord_offset+DIM*1+YY] -= ty;
 994             f[j_coord_offset+DIM*1+ZZ] -= tz;
 995
 996             }
 997
 998             /**************************
 999              * CALCULATE INTERACTIONS *
1000              **************************/
1001
1002             if (rsq12<rcutoff2)
1003             {
1004
1005             /* REACTION-FIELD ELECTROSTATICS */
1006             felec            = qq12*(rinv12*rinvsq12-krf2);
1007
1008             fscal            = felec;
1009
1010             /* Calculate temporary vectorial force */
1011             tx               = fscal*dx12;
1012             ty               = fscal*dy12;
1013             tz               = fscal*dz12;
1014
1015             /* Update vectorial force */
1016             fix1            += tx;
1017             fiy1            += ty;
1018             fiz1            += tz;
1019             f[j_coord_offset+DIM*2+XX] -= tx;
1020             f[j_coord_offset+DIM*2+YY] -= ty;
1021             f[j_coord_offset+DIM*2+ZZ] -= tz;
1022
1023             }
1024
1025             /**************************
1026              * CALCULATE INTERACTIONS *
1027              **************************/
1028
1029             if (rsq13<rcutoff2)
1030             {
1031
1032             /* REACTION-FIELD ELECTROSTATICS */
1033             felec            = qq13*(rinv13*rinvsq13-krf2);
1034
1035             fscal            = felec;
1036
1037             /* Calculate temporary vectorial force */
1038             tx               = fscal*dx13;
1039             ty               = fscal*dy13;
1040             tz               = fscal*dz13;
1041
1042             /* Update vectorial force */
1043             fix1            += tx;
1044             fiy1            += ty;
1045             fiz1            += tz;
1046             f[j_coord_offset+DIM*3+XX] -= tx;
1047             f[j_coord_offset+DIM*3+YY] -= ty;
1048             f[j_coord_offset+DIM*3+ZZ] -= tz;
1049
1050             }
1051
1052             /**************************
1053              * CALCULATE INTERACTIONS *
1054              **************************/
1055
1056             if (rsq21<rcutoff2)
1057             {
1058
1059             /* REACTION-FIELD ELECTROSTATICS */
1060             felec            = qq21*(rinv21*rinvsq21-krf2);
1061
1062             fscal            = felec;
1063
1064             /* Calculate temporary vectorial force */
1065             tx               = fscal*dx21;
1066             ty               = fscal*dy21;
1067             tz               = fscal*dz21;
1068
1069             /* Update vectorial force */
1070             fix2            += tx;
1071             fiy2            += ty;
1072             fiz2            += tz;
1073             f[j_coord_offset+DIM*1+XX] -= tx;
1074             f[j_coord_offset+DIM*1+YY] -= ty;
1075             f[j_coord_offset+DIM*1+ZZ] -= tz;
1076
1077             }
1078
1079             /**************************
1080              * CALCULATE INTERACTIONS *
1081              **************************/
1082
1083             if (rsq22<rcutoff2)
1084             {
1085
1086             /* REACTION-FIELD ELECTROSTATICS */
1087             felec            = qq22*(rinv22*rinvsq22-krf2);
1088
1089             fscal            = felec;
1090
1091             /* Calculate temporary vectorial force */
1092             tx               = fscal*dx22;
1093             ty               = fscal*dy22;
1094             tz               = fscal*dz22;
1095
1096             /* Update vectorial force */
1097             fix2            += tx;
1098             fiy2            += ty;
1099             fiz2            += tz;
1100             f[j_coord_offset+DIM*2+XX] -= tx;
1101             f[j_coord_offset+DIM*2+YY] -= ty;
1102             f[j_coord_offset+DIM*2+ZZ] -= tz;
1103
1104             }
1105
1106             /**************************
1107              * CALCULATE INTERACTIONS *
1108              **************************/
1109
1110             if (rsq23<rcutoff2)
1111             {
1112
1113             /* REACTION-FIELD ELECTROSTATICS */
1114             felec            = qq23*(rinv23*rinvsq23-krf2);
1115
1116             fscal            = felec;
1117
1118             /* Calculate temporary vectorial force */
1119             tx               = fscal*dx23;
1120             ty               = fscal*dy23;
1121             tz               = fscal*dz23;
1122
1123             /* Update vectorial force */
1124             fix2            += tx;
1125             fiy2            += ty;
1126             fiz2            += tz;
1127             f[j_coord_offset+DIM*3+XX] -= tx;
1128             f[j_coord_offset+DIM*3+YY] -= ty;
1129             f[j_coord_offset+DIM*3+ZZ] -= tz;
1130
1131             }
1132
1133             /**************************
1134              * CALCULATE INTERACTIONS *
1135              **************************/
1136
1137             if (rsq31<rcutoff2)
1138             {
1139
1140             /* REACTION-FIELD ELECTROSTATICS */
1141             felec            = qq31*(rinv31*rinvsq31-krf2);
1142
1143             fscal            = felec;
1144
1145             /* Calculate temporary vectorial force */
1146             tx               = fscal*dx31;
1147             ty               = fscal*dy31;
1148             tz               = fscal*dz31;
1149
1150             /* Update vectorial force */
1151             fix3            += tx;
1152             fiy3            += ty;
1153             fiz3            += tz;
1154             f[j_coord_offset+DIM*1+XX] -= tx;
1155             f[j_coord_offset+DIM*1+YY] -= ty;
1156             f[j_coord_offset+DIM*1+ZZ] -= tz;
1157
1158             }
1159
1160             /**************************
1161              * CALCULATE INTERACTIONS *
1162              **************************/
1163
1164             if (rsq32<rcutoff2)
1165             {
1166
1167             /* REACTION-FIELD ELECTROSTATICS */
1168             felec            = qq32*(rinv32*rinvsq32-krf2);
1169
1170             fscal            = felec;
1171
1172             /* Calculate temporary vectorial force */
1173             tx               = fscal*dx32;
1174             ty               = fscal*dy32;
1175             tz               = fscal*dz32;
1176
1177             /* Update vectorial force */
1178             fix3            += tx;
1179             fiy3            += ty;
1180             fiz3            += tz;
1181             f[j_coord_offset+DIM*2+XX] -= tx;
1182             f[j_coord_offset+DIM*2+YY] -= ty;
1183             f[j_coord_offset+DIM*2+ZZ] -= tz;
1184
1185             }
1186
1187             /**************************
1188              * CALCULATE INTERACTIONS *
1189              **************************/
1190
1191             if (rsq33<rcutoff2)
1192             {
1193
1194             /* REACTION-FIELD ELECTROSTATICS */
1195             felec            = qq33*(rinv33*rinvsq33-krf2);
1196
1197             fscal            = felec;
1198
1199             /* Calculate temporary vectorial force */
1200             tx               = fscal*dx33;
1201             ty               = fscal*dy33;
1202             tz               = fscal*dz33;
1203
1204             /* Update vectorial force */
1205             fix3            += tx;
1206             fiy3            += ty;
1207             fiz3            += tz;
1208             f[j_coord_offset+DIM*3+XX] -= tx;
1209             f[j_coord_offset+DIM*3+YY] -= ty;
1210             f[j_coord_offset+DIM*3+ZZ] -= tz;
1211
1212             }
1213
1214             /* Inner loop uses 285 flops */
1215         }
1216         /* End of innermost loop */
1217
1218         tx = ty = tz = 0;
1219         f[i_coord_offset+DIM*0+XX] += fix0;
1220         f[i_coord_offset+DIM*0+YY] += fiy0;
1221         f[i_coord_offset+DIM*0+ZZ] += fiz0;
1222         tx                         += fix0;
1223         ty                         += fiy0;
1224         tz                         += fiz0;
1225         f[i_coord_offset+DIM*1+XX] += fix1;
1226         f[i_coord_offset+DIM*1+YY] += fiy1;
1227         f[i_coord_offset+DIM*1+ZZ] += fiz1;
1228         tx                         += fix1;
1229         ty                         += fiy1;
1230         tz                         += fiz1;
1231         f[i_coord_offset+DIM*2+XX] += fix2;
1232         f[i_coord_offset+DIM*2+YY] += fiy2;
1233         f[i_coord_offset+DIM*2+ZZ] += fiz2;
1234         tx                         += fix2;
1235         ty                         += fiy2;
1236         tz                         += fiz2;
1237         f[i_coord_offset+DIM*3+XX] += fix3;
1238         f[i_coord_offset+DIM*3+YY] += fiy3;
1239         f[i_coord_offset+DIM*3+ZZ] += fiz3;
1240         tx                         += fix3;
1241         ty                         += fiy3;
1242         tz                         += fiz3;
1243         fshift[i_shift_offset+XX]  += tx;
1244         fshift[i_shift_offset+YY]  += ty;
1245         fshift[i_shift_offset+ZZ]  += tz;
1246
1247         /* Increment number of inner iterations */
1248         inneriter                  += j_index_end - j_index_start;
1249
1250         /* Outer loop uses 39 flops */
1251     }
1252
1253     /* Increment number of outer iterations */
1254     outeriter        += nri;
1255
1256     /* Update outer/inner flops */
1257
1258     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*39 + inneriter*285);
1259 }