src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecRFCut_VdwCSTab_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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  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 "gromacs/legacyheaders/types/simple.h"
  44 #include "gromacs/math/vec.h"
  45 #include "gromacs/legacyheaders/nrnb.h"
  46
  47 /*
  48  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwCSTab_GeomW4W4_VF_c
  49  * Electrostatics interaction: ReactionField
  50  * VdW interaction:            CubicSplineTable
  51  * Geometry:                   Water4-Water4
  52  * Calculate force/pot:        PotentialAndForce
  53  */
  54 void
  55 nb_kernel_ElecRFCut_VdwCSTab_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     int              vfitab;
 103     real             rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF;
 104     real             *vftab;
 105
 106     x                = xx[0];
 107     f                = ff[0];
 108
 109     nri              = nlist->nri;
 110     iinr             = nlist->iinr;
 111     jindex           = nlist->jindex;
 112     jjnr             = nlist->jjnr;
 113     shiftidx         = nlist->shift;
 114     gid              = nlist->gid;
 115     shiftvec         = fr->shift_vec[0];
 116     fshift           = fr->fshift[0];
 117     facel            = fr->epsfac;
 118     charge           = mdatoms->chargeA;
 119     krf              = fr->ic->k_rf;
 120     krf2             = krf*2.0;
 121     crf              = fr->ic->c_rf;
 122     nvdwtype         = fr->ntype;
 123     vdwparam         = fr->nbfp;
 124     vdwtype          = mdatoms->typeA;
 125
 126     vftab            = kernel_data->table_vdw->data;
 127     vftabscale       = kernel_data->table_vdw->scale;
 128
 129     /* Setup water-specific parameters */
 130     inr              = nlist->iinr[0];
 131     iq1              = facel*charge[inr+1];
 132     iq2              = facel*charge[inr+2];
 133     iq3              = facel*charge[inr+3];
 134     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 135
 136     jq1              = charge[inr+1];
 137     jq2              = charge[inr+2];
 138     jq3              = charge[inr+3];
 139     vdwjidx0         = 2*vdwtype[inr+0];
 140     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 141     c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 142     qq11             = iq1*jq1;
 143     qq12             = iq1*jq2;
 144     qq13             = iq1*jq3;
 145     qq21             = iq2*jq1;
 146     qq22             = iq2*jq2;
 147     qq23             = iq2*jq3;
 148     qq31             = iq3*jq1;
 149     qq32             = iq3*jq2;
 150     qq33             = iq3*jq3;
 151
 152     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 153     rcutoff          = fr->rcoulomb;
 154     rcutoff2         = rcutoff*rcutoff;
 155
 156     outeriter        = 0;
 157     inneriter        = 0;
 158
 159     /* Start outer loop over neighborlists */
 160     for(iidx=0; iidx<nri; iidx++)
 161     {
 162         /* Load shift vector for this list */
 163         i_shift_offset   = DIM*shiftidx[iidx];
 164         shX              = shiftvec[i_shift_offset+XX];
 165         shY              = shiftvec[i_shift_offset+YY];
 166         shZ              = shiftvec[i_shift_offset+ZZ];
 167
 168         /* Load limits for loop over neighbors */
 169         j_index_start    = jindex[iidx];
 170         j_index_end      = jindex[iidx+1];
 171
 172         /* Get outer coordinate index */
 173         inr              = iinr[iidx];
 174         i_coord_offset   = DIM*inr;
 175
 176         /* Load i particle coords and add shift vector */
 177         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 178         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 179         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 180         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 181         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 182         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 183         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 184         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 185         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 186         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 187         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 188         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 189
 190         fix0             = 0.0;
 191         fiy0             = 0.0;
 192         fiz0             = 0.0;
 193         fix1             = 0.0;
 194         fiy1             = 0.0;
 195         fiz1             = 0.0;
 196         fix2             = 0.0;
 197         fiy2             = 0.0;
 198         fiz2             = 0.0;
 199         fix3             = 0.0;
 200         fiy3             = 0.0;
 201         fiz3             = 0.0;
 202
 203         /* Reset potential sums */
 204         velecsum         = 0.0;
 205         vvdwsum          = 0.0;
 206
 207         /* Start inner kernel loop */
 208         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 209         {
 210             /* Get j neighbor index, and coordinate index */
 211             jnr              = jjnr[jidx];
 212             j_coord_offset   = DIM*jnr;
 213
 214             /* load j atom coordinates */
 215             jx0              = x[j_coord_offset+DIM*0+XX];
 216             jy0              = x[j_coord_offset+DIM*0+YY];
 217             jz0              = x[j_coord_offset+DIM*0+ZZ];
 218             jx1              = x[j_coord_offset+DIM*1+XX];
 219             jy1              = x[j_coord_offset+DIM*1+YY];
 220             jz1              = x[j_coord_offset+DIM*1+ZZ];
 221             jx2              = x[j_coord_offset+DIM*2+XX];
 222             jy2              = x[j_coord_offset+DIM*2+YY];
 223             jz2              = x[j_coord_offset+DIM*2+ZZ];
 224             jx3              = x[j_coord_offset+DIM*3+XX];
 225             jy3              = x[j_coord_offset+DIM*3+YY];
 226             jz3              = x[j_coord_offset+DIM*3+ZZ];
 227
 228             /* Calculate displacement vector */
 229             dx00             = ix0 - jx0;
 230             dy00             = iy0 - jy0;
 231             dz00             = iz0 - jz0;
 232             dx11             = ix1 - jx1;
 233             dy11             = iy1 - jy1;
 234             dz11             = iz1 - jz1;
 235             dx12             = ix1 - jx2;
 236             dy12             = iy1 - jy2;
 237             dz12             = iz1 - jz2;
 238             dx13             = ix1 - jx3;
 239             dy13             = iy1 - jy3;
 240             dz13             = iz1 - jz3;
 241             dx21             = ix2 - jx1;
 242             dy21             = iy2 - jy1;
 243             dz21             = iz2 - jz1;
 244             dx22             = ix2 - jx2;
 245             dy22             = iy2 - jy2;
 246             dz22             = iz2 - jz2;
 247             dx23             = ix2 - jx3;
 248             dy23             = iy2 - jy3;
 249             dz23             = iz2 - jz3;
 250             dx31             = ix3 - jx1;
 251             dy31             = iy3 - jy1;
 252             dz31             = iz3 - jz1;
 253             dx32             = ix3 - jx2;
 254             dy32             = iy3 - jy2;
 255             dz32             = iz3 - jz2;
 256             dx33             = ix3 - jx3;
 257             dy33             = iy3 - jy3;
 258             dz33             = iz3 - jz3;
 259
 260             /* Calculate squared distance and things based on it */
 261             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 262             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 263             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 264             rsq13            = dx13*dx13+dy13*dy13+dz13*dz13;
 265             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 266             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 267             rsq23            = dx23*dx23+dy23*dy23+dz23*dz23;
 268             rsq31            = dx31*dx31+dy31*dy31+dz31*dz31;
 269             rsq32            = dx32*dx32+dy32*dy32+dz32*dz32;
 270             rsq33            = dx33*dx33+dy33*dy33+dz33*dz33;
 271
 272             rinv00           = gmx_invsqrt(rsq00);
 273             rinv11           = gmx_invsqrt(rsq11);
 274             rinv12           = gmx_invsqrt(rsq12);
 275             rinv13           = gmx_invsqrt(rsq13);
 276             rinv21           = gmx_invsqrt(rsq21);
 277             rinv22           = gmx_invsqrt(rsq22);
 278             rinv23           = gmx_invsqrt(rsq23);
 279             rinv31           = gmx_invsqrt(rsq31);
 280             rinv32           = gmx_invsqrt(rsq32);
 281             rinv33           = gmx_invsqrt(rsq33);
 282
 283             rinvsq11         = rinv11*rinv11;
 284             rinvsq12         = rinv12*rinv12;
 285             rinvsq13         = rinv13*rinv13;
 286             rinvsq21         = rinv21*rinv21;
 287             rinvsq22         = rinv22*rinv22;
 288             rinvsq23         = rinv23*rinv23;
 289             rinvsq31         = rinv31*rinv31;
 290             rinvsq32         = rinv32*rinv32;
 291             rinvsq33         = rinv33*rinv33;
 292
 293             /**************************
 294              * CALCULATE INTERACTIONS *
 295              **************************/
 296
 297             if (rsq00<rcutoff2)
 298             {
 299
 300             r00              = rsq00*rinv00;
 301
 302             /* Calculate table index by multiplying r with table scale and truncate to integer */
 303             rt               = r00*vftabscale;
 304             vfitab           = rt;
 305             vfeps            = rt-vfitab;
 306             vfitab           = 2*4*vfitab;
 307
 308             /* CUBIC SPLINE TABLE DISPERSION */
 309             vfitab          += 0;
 310             Y                = vftab[vfitab];
 311             F                = vftab[vfitab+1];
 312             Geps             = vfeps*vftab[vfitab+2];
 313             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 314             Fp               = F+Geps+Heps2;
 315             VV               = Y+vfeps*Fp;
 316             vvdw6            = c6_00*VV;
 317             FF               = Fp+Geps+2.0*Heps2;
 318             fvdw6            = c6_00*FF;
 319
 320             /* CUBIC SPLINE TABLE REPULSION */
 321             Y                = vftab[vfitab+4];
 322             F                = vftab[vfitab+5];
 323             Geps             = vfeps*vftab[vfitab+6];
 324             Heps2            = vfeps*vfeps*vftab[vfitab+7];
 325             Fp               = F+Geps+Heps2;
 326             VV               = Y+vfeps*Fp;
 327             vvdw12           = c12_00*VV;
 328             FF               = Fp+Geps+2.0*Heps2;
 329             fvdw12           = c12_00*FF;
 330             vvdw             = vvdw12+vvdw6;
 331             fvdw             = -(fvdw6+fvdw12)*vftabscale*rinv00;
 332
 333             /* Update potential sums from outer loop */
 334             vvdwsum         += vvdw;
 335
 336             fscal            = fvdw;
 337
 338             /* Calculate temporary vectorial force */
 339             tx               = fscal*dx00;
 340             ty               = fscal*dy00;
 341             tz               = fscal*dz00;
 342
 343             /* Update vectorial force */
 344             fix0            += tx;
 345             fiy0            += ty;
 346             fiz0            += tz;
 347             f[j_coord_offset+DIM*0+XX] -= tx;
 348             f[j_coord_offset+DIM*0+YY] -= ty;
 349             f[j_coord_offset+DIM*0+ZZ] -= tz;
 350
 351             }
 352
 353             /**************************
 354              * CALCULATE INTERACTIONS *
 355              **************************/
 356
 357             if (rsq11<rcutoff2)
 358             {
 359
 360             /* REACTION-FIELD ELECTROSTATICS */
 361             velec            = qq11*(rinv11+krf*rsq11-crf);
 362             felec            = qq11*(rinv11*rinvsq11-krf2);
 363
 364             /* Update potential sums from outer loop */
 365             velecsum        += velec;
 366
 367             fscal            = felec;
 368
 369             /* Calculate temporary vectorial force */
 370             tx               = fscal*dx11;
 371             ty               = fscal*dy11;
 372             tz               = fscal*dz11;
 373
 374             /* Update vectorial force */
 375             fix1            += tx;
 376             fiy1            += ty;
 377             fiz1            += tz;
 378             f[j_coord_offset+DIM*1+XX] -= tx;
 379             f[j_coord_offset+DIM*1+YY] -= ty;
 380             f[j_coord_offset+DIM*1+ZZ] -= tz;
 381
 382             }
 383
 384             /**************************
 385              * CALCULATE INTERACTIONS *
 386              **************************/
 387
 388             if (rsq12<rcutoff2)
 389             {
 390
 391             /* REACTION-FIELD ELECTROSTATICS */
 392             velec            = qq12*(rinv12+krf*rsq12-crf);
 393             felec            = qq12*(rinv12*rinvsq12-krf2);
 394
 395             /* Update potential sums from outer loop */
 396             velecsum        += velec;
 397
 398             fscal            = felec;
 399
 400             /* Calculate temporary vectorial force */
 401             tx               = fscal*dx12;
 402             ty               = fscal*dy12;
 403             tz               = fscal*dz12;
 404
 405             /* Update vectorial force */
 406             fix1            += tx;
 407             fiy1            += ty;
 408             fiz1            += tz;
 409             f[j_coord_offset+DIM*2+XX] -= tx;
 410             f[j_coord_offset+DIM*2+YY] -= ty;
 411             f[j_coord_offset+DIM*2+ZZ] -= tz;
 412
 413             }
 414
 415             /**************************
 416              * CALCULATE INTERACTIONS *
 417              **************************/
 418
 419             if (rsq13<rcutoff2)
 420             {
 421
 422             /* REACTION-FIELD ELECTROSTATICS */
 423             velec            = qq13*(rinv13+krf*rsq13-crf);
 424             felec            = qq13*(rinv13*rinvsq13-krf2);
 425
 426             /* Update potential sums from outer loop */
 427             velecsum        += velec;
 428
 429             fscal            = felec;
 430
 431             /* Calculate temporary vectorial force */
 432             tx               = fscal*dx13;
 433             ty               = fscal*dy13;
 434             tz               = fscal*dz13;
 435
 436             /* Update vectorial force */
 437             fix1            += tx;
 438             fiy1            += ty;
 439             fiz1            += tz;
 440             f[j_coord_offset+DIM*3+XX] -= tx;
 441             f[j_coord_offset+DIM*3+YY] -= ty;
 442             f[j_coord_offset+DIM*3+ZZ] -= tz;
 443
 444             }
 445
 446             /**************************
 447              * CALCULATE INTERACTIONS *
 448              **************************/
 449
 450             if (rsq21<rcutoff2)
 451             {
 452
 453             /* REACTION-FIELD ELECTROSTATICS */
 454             velec            = qq21*(rinv21+krf*rsq21-crf);
 455             felec            = qq21*(rinv21*rinvsq21-krf2);
 456
 457             /* Update potential sums from outer loop */
 458             velecsum        += velec;
 459
 460             fscal            = felec;
 461
 462             /* Calculate temporary vectorial force */
 463             tx               = fscal*dx21;
 464             ty               = fscal*dy21;
 465             tz               = fscal*dz21;
 466
 467             /* Update vectorial force */
 468             fix2            += tx;
 469             fiy2            += ty;
 470             fiz2            += tz;
 471             f[j_coord_offset+DIM*1+XX] -= tx;
 472             f[j_coord_offset+DIM*1+YY] -= ty;
 473             f[j_coord_offset+DIM*1+ZZ] -= tz;
 474
 475             }
 476
 477             /**************************
 478              * CALCULATE INTERACTIONS *
 479              **************************/
 480
 481             if (rsq22<rcutoff2)
 482             {
 483
 484             /* REACTION-FIELD ELECTROSTATICS */
 485             velec            = qq22*(rinv22+krf*rsq22-crf);
 486             felec            = qq22*(rinv22*rinvsq22-krf2);
 487
 488             /* Update potential sums from outer loop */
 489             velecsum        += velec;
 490
 491             fscal            = felec;
 492
 493             /* Calculate temporary vectorial force */
 494             tx               = fscal*dx22;
 495             ty               = fscal*dy22;
 496             tz               = fscal*dz22;
 497
 498             /* Update vectorial force */
 499             fix2            += tx;
 500             fiy2            += ty;
 501             fiz2            += tz;
 502             f[j_coord_offset+DIM*2+XX] -= tx;
 503             f[j_coord_offset+DIM*2+YY] -= ty;
 504             f[j_coord_offset+DIM*2+ZZ] -= tz;
 505
 506             }
 507
 508             /**************************
 509              * CALCULATE INTERACTIONS *
 510              **************************/
 511
 512             if (rsq23<rcutoff2)
 513             {
 514
 515             /* REACTION-FIELD ELECTROSTATICS */
 516             velec            = qq23*(rinv23+krf*rsq23-crf);
 517             felec            = qq23*(rinv23*rinvsq23-krf2);
 518
 519             /* Update potential sums from outer loop */
 520             velecsum        += velec;
 521
 522             fscal            = felec;
 523
 524             /* Calculate temporary vectorial force */
 525             tx               = fscal*dx23;
 526             ty               = fscal*dy23;
 527             tz               = fscal*dz23;
 528
 529             /* Update vectorial force */
 530             fix2            += tx;
 531             fiy2            += ty;
 532             fiz2            += tz;
 533             f[j_coord_offset+DIM*3+XX] -= tx;
 534             f[j_coord_offset+DIM*3+YY] -= ty;
 535             f[j_coord_offset+DIM*3+ZZ] -= tz;
 536
 537             }
 538
 539             /**************************
 540              * CALCULATE INTERACTIONS *
 541              **************************/
 542
 543             if (rsq31<rcutoff2)
 544             {
 545
 546             /* REACTION-FIELD ELECTROSTATICS */
 547             velec            = qq31*(rinv31+krf*rsq31-crf);
 548             felec            = qq31*(rinv31*rinvsq31-krf2);
 549
 550             /* Update potential sums from outer loop */
 551             velecsum        += velec;
 552
 553             fscal            = felec;
 554
 555             /* Calculate temporary vectorial force */
 556             tx               = fscal*dx31;
 557             ty               = fscal*dy31;
 558             tz               = fscal*dz31;
 559
 560             /* Update vectorial force */
 561             fix3            += tx;
 562             fiy3            += ty;
 563             fiz3            += tz;
 564             f[j_coord_offset+DIM*1+XX] -= tx;
 565             f[j_coord_offset+DIM*1+YY] -= ty;
 566             f[j_coord_offset+DIM*1+ZZ] -= tz;
 567
 568             }
 569
 570             /**************************
 571              * CALCULATE INTERACTIONS *
 572              **************************/
 573
 574             if (rsq32<rcutoff2)
 575             {
 576
 577             /* REACTION-FIELD ELECTROSTATICS */
 578             velec            = qq32*(rinv32+krf*rsq32-crf);
 579             felec            = qq32*(rinv32*rinvsq32-krf2);
 580
 581             /* Update potential sums from outer loop */
 582             velecsum        += velec;
 583
 584             fscal            = felec;
 585
 586             /* Calculate temporary vectorial force */
 587             tx               = fscal*dx32;
 588             ty               = fscal*dy32;
 589             tz               = fscal*dz32;
 590
 591             /* Update vectorial force */
 592             fix3            += tx;
 593             fiy3            += ty;
 594             fiz3            += tz;
 595             f[j_coord_offset+DIM*2+XX] -= tx;
 596             f[j_coord_offset+DIM*2+YY] -= ty;
 597             f[j_coord_offset+DIM*2+ZZ] -= tz;
 598
 599             }
 600
 601             /**************************
 602              * CALCULATE INTERACTIONS *
 603              **************************/
 604
 605             if (rsq33<rcutoff2)
 606             {
 607
 608             /* REACTION-FIELD ELECTROSTATICS */
 609             velec            = qq33*(rinv33+krf*rsq33-crf);
 610             felec            = qq33*(rinv33*rinvsq33-krf2);
 611
 612             /* Update potential sums from outer loop */
 613             velecsum        += velec;
 614
 615             fscal            = felec;
 616
 617             /* Calculate temporary vectorial force */
 618             tx               = fscal*dx33;
 619             ty               = fscal*dy33;
 620             tz               = fscal*dz33;
 621
 622             /* Update vectorial force */
 623             fix3            += tx;
 624             fiy3            += ty;
 625             fiz3            += tz;
 626             f[j_coord_offset+DIM*3+XX] -= tx;
 627             f[j_coord_offset+DIM*3+YY] -= ty;
 628             f[j_coord_offset+DIM*3+ZZ] -= tz;
 629
 630             }
 631
 632             /* Inner loop uses 334 flops */
 633         }
 634         /* End of innermost loop */
 635
 636         tx = ty = tz = 0;
 637         f[i_coord_offset+DIM*0+XX] += fix0;
 638         f[i_coord_offset+DIM*0+YY] += fiy0;
 639         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 640         tx                         += fix0;
 641         ty                         += fiy0;
 642         tz                         += fiz0;
 643         f[i_coord_offset+DIM*1+XX] += fix1;
 644         f[i_coord_offset+DIM*1+YY] += fiy1;
 645         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 646         tx                         += fix1;
 647         ty                         += fiy1;
 648         tz                         += fiz1;
 649         f[i_coord_offset+DIM*2+XX] += fix2;
 650         f[i_coord_offset+DIM*2+YY] += fiy2;
 651         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 652         tx                         += fix2;
 653         ty                         += fiy2;
 654         tz                         += fiz2;
 655         f[i_coord_offset+DIM*3+XX] += fix3;
 656         f[i_coord_offset+DIM*3+YY] += fiy3;
 657         f[i_coord_offset+DIM*3+ZZ] += fiz3;
 658         tx                         += fix3;
 659         ty                         += fiy3;
 660         tz                         += fiz3;
 661         fshift[i_shift_offset+XX]  += tx;
 662         fshift[i_shift_offset+YY]  += ty;
 663         fshift[i_shift_offset+ZZ]  += tz;
 664
 665         ggid                        = gid[iidx];
 666         /* Update potential energies */
 667         kernel_data->energygrp_elec[ggid] += velecsum;
 668         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 669
 670         /* Increment number of inner iterations */
 671         inneriter                  += j_index_end - j_index_start;
 672
 673         /* Outer loop uses 41 flops */
 674     }
 675
 676     /* Increment number of outer iterations */
 677     outeriter        += nri;
 678
 679     /* Update outer/inner flops */
 680
 681     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*41 + inneriter*334);
 682 }
 683 /*
 684  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwCSTab_GeomW4W4_F_c
 685  * Electrostatics interaction: ReactionField
 686  * VdW interaction:            CubicSplineTable
 687  * Geometry:                   Water4-Water4
 688  * Calculate force/pot:        Force
 689  */
 690 void
 691 nb_kernel_ElecRFCut_VdwCSTab_GeomW4W4_F_c
 692                     (t_nblist                    * gmx_restrict       nlist,
 693                      rvec                        * gmx_restrict          xx,
 694                      rvec                        * gmx_restrict          ff,
 695                      t_forcerec                  * gmx_restrict          fr,
 696                      t_mdatoms                   * gmx_restrict     mdatoms,
 697                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 698                      t_nrnb                      * gmx_restrict        nrnb)
 699 {
 700     int              i_shift_offset,i_coord_offset,j_coord_offset;
 701     int              j_index_start,j_index_end;
 702     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 703     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 704     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 705     real             *shiftvec,*fshift,*x,*f;
 706     int              vdwioffset0;
 707     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 708     int              vdwioffset1;
 709     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 710     int              vdwioffset2;
 711     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 712     int              vdwioffset3;
 713     real             ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 714     int              vdwjidx0;
 715     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 716     int              vdwjidx1;
 717     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
 718     int              vdwjidx2;
 719     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
 720     int              vdwjidx3;
 721     real             jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
 722     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 723     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
 724     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
 725     real             dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13,cexp1_13,cexp2_13;
 726     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
 727     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
 728     real             dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23,cexp1_23,cexp2_23;
 729     real             dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31,cexp1_31,cexp2_31;
 730     real             dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32,cexp1_32,cexp2_32;
 731     real             dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33,cexp1_33,cexp2_33;
 732     real             velec,felec,velecsum,facel,crf,krf,krf2;
 733     real             *charge;
 734     int              nvdwtype;
 735     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 736     int              *vdwtype;
 737     real             *vdwparam;
 738     int              vfitab;
 739     real             rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF;
 740     real             *vftab;
 741
 742     x                = xx[0];
 743     f                = ff[0];
 744
 745     nri              = nlist->nri;
 746     iinr             = nlist->iinr;
 747     jindex           = nlist->jindex;
 748     jjnr             = nlist->jjnr;
 749     shiftidx         = nlist->shift;
 750     gid              = nlist->gid;
 751     shiftvec         = fr->shift_vec[0];
 752     fshift           = fr->fshift[0];
 753     facel            = fr->epsfac;
 754     charge           = mdatoms->chargeA;
 755     krf              = fr->ic->k_rf;
 756     krf2             = krf*2.0;
 757     crf              = fr->ic->c_rf;
 758     nvdwtype         = fr->ntype;
 759     vdwparam         = fr->nbfp;
 760     vdwtype          = mdatoms->typeA;
 761
 762     vftab            = kernel_data->table_vdw->data;
 763     vftabscale       = kernel_data->table_vdw->scale;
 764
 765     /* Setup water-specific parameters */
 766     inr              = nlist->iinr[0];
 767     iq1              = facel*charge[inr+1];
 768     iq2              = facel*charge[inr+2];
 769     iq3              = facel*charge[inr+3];
 770     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 771
 772     jq1              = charge[inr+1];
 773     jq2              = charge[inr+2];
 774     jq3              = charge[inr+3];
 775     vdwjidx0         = 2*vdwtype[inr+0];
 776     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 777     c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 778     qq11             = iq1*jq1;
 779     qq12             = iq1*jq2;
 780     qq13             = iq1*jq3;
 781     qq21             = iq2*jq1;
 782     qq22             = iq2*jq2;
 783     qq23             = iq2*jq3;
 784     qq31             = iq3*jq1;
 785     qq32             = iq3*jq2;
 786     qq33             = iq3*jq3;
 787
 788     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 789     rcutoff          = fr->rcoulomb;
 790     rcutoff2         = rcutoff*rcutoff;
 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             rinvsq11         = rinv11*rinv11;
 916             rinvsq12         = rinv12*rinv12;
 917             rinvsq13         = rinv13*rinv13;
 918             rinvsq21         = rinv21*rinv21;
 919             rinvsq22         = rinv22*rinv22;
 920             rinvsq23         = rinv23*rinv23;
 921             rinvsq31         = rinv31*rinv31;
 922             rinvsq32         = rinv32*rinv32;
 923             rinvsq33         = rinv33*rinv33;
 924
 925             /**************************
 926              * CALCULATE INTERACTIONS *
 927              **************************/
 928
 929             if (rsq00<rcutoff2)
 930             {
 931
 932             r00              = rsq00*rinv00;
 933
 934             /* Calculate table index by multiplying r with table scale and truncate to integer */
 935             rt               = r00*vftabscale;
 936             vfitab           = rt;
 937             vfeps            = rt-vfitab;
 938             vfitab           = 2*4*vfitab;
 939
 940             /* CUBIC SPLINE TABLE DISPERSION */
 941             vfitab          += 0;
 942             F                = vftab[vfitab+1];
 943             Geps             = vfeps*vftab[vfitab+2];
 944             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 945             Fp               = F+Geps+Heps2;
 946             FF               = Fp+Geps+2.0*Heps2;
 947             fvdw6            = c6_00*FF;
 948
 949             /* CUBIC SPLINE TABLE REPULSION */
 950             F                = vftab[vfitab+5];
 951             Geps             = vfeps*vftab[vfitab+6];
 952             Heps2            = vfeps*vfeps*vftab[vfitab+7];
 953             Fp               = F+Geps+Heps2;
 954             FF               = Fp+Geps+2.0*Heps2;
 955             fvdw12           = c12_00*FF;
 956             fvdw             = -(fvdw6+fvdw12)*vftabscale*rinv00;
 957
 958             fscal            = fvdw;
 959
 960             /* Calculate temporary vectorial force */
 961             tx               = fscal*dx00;
 962             ty               = fscal*dy00;
 963             tz               = fscal*dz00;
 964
 965             /* Update vectorial force */
 966             fix0            += tx;
 967             fiy0            += ty;
 968             fiz0            += tz;
 969             f[j_coord_offset+DIM*0+XX] -= tx;
 970             f[j_coord_offset+DIM*0+YY] -= ty;
 971             f[j_coord_offset+DIM*0+ZZ] -= tz;
 972
 973             }
 974
 975             /**************************
 976              * CALCULATE INTERACTIONS *
 977              **************************/
 978
 979             if (rsq11<rcutoff2)
 980             {
 981
 982             /* REACTION-FIELD ELECTROSTATICS */
 983             felec            = qq11*(rinv11*rinvsq11-krf2);
 984
 985             fscal            = felec;
 986
 987             /* Calculate temporary vectorial force */
 988             tx               = fscal*dx11;
 989             ty               = fscal*dy11;
 990             tz               = fscal*dz11;
 991
 992             /* Update vectorial force */
 993             fix1            += tx;
 994             fiy1            += ty;
 995             fiz1            += tz;
 996             f[j_coord_offset+DIM*1+XX] -= tx;
 997             f[j_coord_offset+DIM*1+YY] -= ty;
 998             f[j_coord_offset+DIM*1+ZZ] -= tz;
 999
1000             }
1001
1002             /**************************
1003              * CALCULATE INTERACTIONS *
1004              **************************/
1005
1006             if (rsq12<rcutoff2)
1007             {
1008
1009             /* REACTION-FIELD ELECTROSTATICS */
1010             felec            = qq12*(rinv12*rinvsq12-krf2);
1011
1012             fscal            = felec;
1013
1014             /* Calculate temporary vectorial force */
1015             tx               = fscal*dx12;
1016             ty               = fscal*dy12;
1017             tz               = fscal*dz12;
1018
1019             /* Update vectorial force */
1020             fix1            += tx;
1021             fiy1            += ty;
1022             fiz1            += tz;
1023             f[j_coord_offset+DIM*2+XX] -= tx;
1024             f[j_coord_offset+DIM*2+YY] -= ty;
1025             f[j_coord_offset+DIM*2+ZZ] -= tz;
1026
1027             }
1028
1029             /**************************
1030              * CALCULATE INTERACTIONS *
1031              **************************/
1032
1033             if (rsq13<rcutoff2)
1034             {
1035
1036             /* REACTION-FIELD ELECTROSTATICS */
1037             felec            = qq13*(rinv13*rinvsq13-krf2);
1038
1039             fscal            = felec;
1040
1041             /* Calculate temporary vectorial force */
1042             tx               = fscal*dx13;
1043             ty               = fscal*dy13;
1044             tz               = fscal*dz13;
1045
1046             /* Update vectorial force */
1047             fix1            += tx;
1048             fiy1            += ty;
1049             fiz1            += tz;
1050             f[j_coord_offset+DIM*3+XX] -= tx;
1051             f[j_coord_offset+DIM*3+YY] -= ty;
1052             f[j_coord_offset+DIM*3+ZZ] -= tz;
1053
1054             }
1055
1056             /**************************
1057              * CALCULATE INTERACTIONS *
1058              **************************/
1059
1060             if (rsq21<rcutoff2)
1061             {
1062
1063             /* REACTION-FIELD ELECTROSTATICS */
1064             felec            = qq21*(rinv21*rinvsq21-krf2);
1065
1066             fscal            = felec;
1067
1068             /* Calculate temporary vectorial force */
1069             tx               = fscal*dx21;
1070             ty               = fscal*dy21;
1071             tz               = fscal*dz21;
1072
1073             /* Update vectorial force */
1074             fix2            += tx;
1075             fiy2            += ty;
1076             fiz2            += tz;
1077             f[j_coord_offset+DIM*1+XX] -= tx;
1078             f[j_coord_offset+DIM*1+YY] -= ty;
1079             f[j_coord_offset+DIM*1+ZZ] -= tz;
1080
1081             }
1082
1083             /**************************
1084              * CALCULATE INTERACTIONS *
1085              **************************/
1086
1087             if (rsq22<rcutoff2)
1088             {
1089
1090             /* REACTION-FIELD ELECTROSTATICS */
1091             felec            = qq22*(rinv22*rinvsq22-krf2);
1092
1093             fscal            = felec;
1094
1095             /* Calculate temporary vectorial force */
1096             tx               = fscal*dx22;
1097             ty               = fscal*dy22;
1098             tz               = fscal*dz22;
1099
1100             /* Update vectorial force */
1101             fix2            += tx;
1102             fiy2            += ty;
1103             fiz2            += tz;
1104             f[j_coord_offset+DIM*2+XX] -= tx;
1105             f[j_coord_offset+DIM*2+YY] -= ty;
1106             f[j_coord_offset+DIM*2+ZZ] -= tz;
1107
1108             }
1109
1110             /**************************
1111              * CALCULATE INTERACTIONS *
1112              **************************/
1113
1114             if (rsq23<rcutoff2)
1115             {
1116
1117             /* REACTION-FIELD ELECTROSTATICS */
1118             felec            = qq23*(rinv23*rinvsq23-krf2);
1119
1120             fscal            = felec;
1121
1122             /* Calculate temporary vectorial force */
1123             tx               = fscal*dx23;
1124             ty               = fscal*dy23;
1125             tz               = fscal*dz23;
1126
1127             /* Update vectorial force */
1128             fix2            += tx;
1129             fiy2            += ty;
1130             fiz2            += tz;
1131             f[j_coord_offset+DIM*3+XX] -= tx;
1132             f[j_coord_offset+DIM*3+YY] -= ty;
1133             f[j_coord_offset+DIM*3+ZZ] -= tz;
1134
1135             }
1136
1137             /**************************
1138              * CALCULATE INTERACTIONS *
1139              **************************/
1140
1141             if (rsq31<rcutoff2)
1142             {
1143
1144             /* REACTION-FIELD ELECTROSTATICS */
1145             felec            = qq31*(rinv31*rinvsq31-krf2);
1146
1147             fscal            = felec;
1148
1149             /* Calculate temporary vectorial force */
1150             tx               = fscal*dx31;
1151             ty               = fscal*dy31;
1152             tz               = fscal*dz31;
1153
1154             /* Update vectorial force */
1155             fix3            += tx;
1156             fiy3            += ty;
1157             fiz3            += tz;
1158             f[j_coord_offset+DIM*1+XX] -= tx;
1159             f[j_coord_offset+DIM*1+YY] -= ty;
1160             f[j_coord_offset+DIM*1+ZZ] -= tz;
1161
1162             }
1163
1164             /**************************
1165              * CALCULATE INTERACTIONS *
1166              **************************/
1167
1168             if (rsq32<rcutoff2)
1169             {
1170
1171             /* REACTION-FIELD ELECTROSTATICS */
1172             felec            = qq32*(rinv32*rinvsq32-krf2);
1173
1174             fscal            = felec;
1175
1176             /* Calculate temporary vectorial force */
1177             tx               = fscal*dx32;
1178             ty               = fscal*dy32;
1179             tz               = fscal*dz32;
1180
1181             /* Update vectorial force */
1182             fix3            += tx;
1183             fiy3            += ty;
1184             fiz3            += tz;
1185             f[j_coord_offset+DIM*2+XX] -= tx;
1186             f[j_coord_offset+DIM*2+YY] -= ty;
1187             f[j_coord_offset+DIM*2+ZZ] -= tz;
1188
1189             }
1190
1191             /**************************
1192              * CALCULATE INTERACTIONS *
1193              **************************/
1194
1195             if (rsq33<rcutoff2)
1196             {
1197
1198             /* REACTION-FIELD ELECTROSTATICS */
1199             felec            = qq33*(rinv33*rinvsq33-krf2);
1200
1201             fscal            = felec;
1202
1203             /* Calculate temporary vectorial force */
1204             tx               = fscal*dx33;
1205             ty               = fscal*dy33;
1206             tz               = fscal*dz33;
1207
1208             /* Update vectorial force */
1209             fix3            += tx;
1210             fiy3            += ty;
1211             fiz3            += tz;
1212             f[j_coord_offset+DIM*3+XX] -= tx;
1213             f[j_coord_offset+DIM*3+YY] -= ty;
1214             f[j_coord_offset+DIM*3+ZZ] -= tz;
1215
1216             }
1217
1218             /* Inner loop uses 281 flops */
1219         }
1220         /* End of innermost loop */
1221
1222         tx = ty = tz = 0;
1223         f[i_coord_offset+DIM*0+XX] += fix0;
1224         f[i_coord_offset+DIM*0+YY] += fiy0;
1225         f[i_coord_offset+DIM*0+ZZ] += fiz0;
1226         tx                         += fix0;
1227         ty                         += fiy0;
1228         tz                         += fiz0;
1229         f[i_coord_offset+DIM*1+XX] += fix1;
1230         f[i_coord_offset+DIM*1+YY] += fiy1;
1231         f[i_coord_offset+DIM*1+ZZ] += fiz1;
1232         tx                         += fix1;
1233         ty                         += fiy1;
1234         tz                         += fiz1;
1235         f[i_coord_offset+DIM*2+XX] += fix2;
1236         f[i_coord_offset+DIM*2+YY] += fiy2;
1237         f[i_coord_offset+DIM*2+ZZ] += fiz2;
1238         tx                         += fix2;
1239         ty                         += fiy2;
1240         tz                         += fiz2;
1241         f[i_coord_offset+DIM*3+XX] += fix3;
1242         f[i_coord_offset+DIM*3+YY] += fiy3;
1243         f[i_coord_offset+DIM*3+ZZ] += fiz3;
1244         tx                         += fix3;
1245         ty                         += fiy3;
1246         tz                         += fiz3;
1247         fshift[i_shift_offset+XX]  += tx;
1248         fshift[i_shift_offset+YY]  += ty;
1249         fshift[i_shift_offset+ZZ]  += tz;
1250
1251         /* Increment number of inner iterations */
1252         inneriter                  += j_index_end - j_index_start;
1253
1254         /* Outer loop uses 39 flops */
1255     }
1256
1257     /* Increment number of outer iterations */
1258     outeriter        += nri;
1259
1260     /* Update outer/inner flops */
1261
1262     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*39 + inneriter*281);
1263 }