src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecRFCut_VdwCSTab_GeomW4W4_c.c

   1 /*
   2  * Note: this file was generated by the Gromacs c kernel generator.
   3  *
   4  *                This source code is part of
   5  *
   6  *                 G   R   O   M   A   C   S
   7  *
   8  * Copyright (c) 2001-2012, The GROMACS Development Team
   9  *
  10  * Gromacs is a library for molecular simulation and trajectory analysis,
  11  * written by Erik Lindahl, David van der Spoel, Berk Hess, and others - for
  12  * a full list of developers and information, check out http://www.gromacs.org
  13  *
  14  * This program is free software; you can redistribute it and/or modify it under
  15  * the terms of the GNU Lesser General Public License as published by the Free
  16  * Software Foundation; either version 2 of the License, or (at your option) any
  17  * later version.
  18  *
  19  * To help fund GROMACS development, we humbly ask that you cite
  20  * the papers people have written on it - you can find them on the website.
  21  */
  22 #ifdef HAVE_CONFIG_H
  23 #include <config.h>
  24 #endif
  25
  26 #include <math.h>
  27
  28 #include "../nb_kernel.h"
  29 #include "types/simple.h"
  30 #include "vec.h"
  31 #include "nrnb.h"
  32
  33 /*
  34  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwCSTab_GeomW4W4_VF_c
  35  * Electrostatics interaction: ReactionField
  36  * VdW interaction:            CubicSplineTable
  37  * Geometry:                   Water4-Water4
  38  * Calculate force/pot:        PotentialAndForce
  39  */
  40 void
  41 nb_kernel_ElecRFCut_VdwCSTab_GeomW4W4_VF_c
  42                     (t_nblist * gmx_restrict                nlist,
  43                      rvec * gmx_restrict                    xx,
  44                      rvec * gmx_restrict                    ff,
  45                      t_forcerec * gmx_restrict              fr,
  46                      t_mdatoms * gmx_restrict               mdatoms,
  47                      nb_kernel_data_t * gmx_restrict        kernel_data,
  48                      t_nrnb * gmx_restrict                  nrnb)
  49 {
  50     int              i_shift_offset,i_coord_offset,j_coord_offset;
  51     int              j_index_start,j_index_end;
  52     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
  53     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
  54     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  55     real             *shiftvec,*fshift,*x,*f;
  56     int              vdwioffset0;
  57     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  58     int              vdwioffset1;
  59     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  60     int              vdwioffset2;
  61     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  62     int              vdwioffset3;
  63     real             ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  64     int              vdwjidx0;
  65     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  66     int              vdwjidx1;
  67     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  68     int              vdwjidx2;
  69     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  70     int              vdwjidx3;
  71     real             jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
  72     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
  73     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
  74     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
  75     real             dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13,cexp1_13,cexp2_13;
  76     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
  77     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
  78     real             dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23,cexp1_23,cexp2_23;
  79     real             dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31,cexp1_31,cexp2_31;
  80     real             dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32,cexp1_32,cexp2_32;
  81     real             dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33,cexp1_33,cexp2_33;
  82     real             velec,felec,velecsum,facel,crf,krf,krf2;
  83     real             *charge;
  84     int              nvdwtype;
  85     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
  86     int              *vdwtype;
  87     real             *vdwparam;
  88     int              vfitab;
  89     real             rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF;
  90     real             *vftab;
  91
  92     x                = xx[0];
  93     f                = ff[0];
  94
  95     nri              = nlist->nri;
  96     iinr             = nlist->iinr;
  97     jindex           = nlist->jindex;
  98     jjnr             = nlist->jjnr;
  99     shiftidx         = nlist->shift;
 100     gid              = nlist->gid;
 101     shiftvec         = fr->shift_vec[0];
 102     fshift           = fr->fshift[0];
 103     facel            = fr->epsfac;
 104     charge           = mdatoms->chargeA;
 105     krf              = fr->ic->k_rf;
 106     krf2             = krf*2.0;
 107     crf              = fr->ic->c_rf;
 108     nvdwtype         = fr->ntype;
 109     vdwparam         = fr->nbfp;
 110     vdwtype          = mdatoms->typeA;
 111
 112     vftab            = kernel_data->table_vdw->data;
 113     vftabscale       = kernel_data->table_vdw->scale;
 114
 115     /* Setup water-specific parameters */
 116     inr              = nlist->iinr[0];
 117     iq1              = facel*charge[inr+1];
 118     iq2              = facel*charge[inr+2];
 119     iq3              = facel*charge[inr+3];
 120     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 121
 122     jq1              = charge[inr+1];
 123     jq2              = charge[inr+2];
 124     jq3              = charge[inr+3];
 125     vdwjidx0         = 2*vdwtype[inr+0];
 126     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 127     c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 128     qq11             = iq1*jq1;
 129     qq12             = iq1*jq2;
 130     qq13             = iq1*jq3;
 131     qq21             = iq2*jq1;
 132     qq22             = iq2*jq2;
 133     qq23             = iq2*jq3;
 134     qq31             = iq3*jq1;
 135     qq32             = iq3*jq2;
 136     qq33             = iq3*jq3;
 137
 138     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 139     rcutoff          = fr->rcoulomb;
 140     rcutoff2         = rcutoff*rcutoff;
 141
 142     outeriter        = 0;
 143     inneriter        = 0;
 144
 145     /* Start outer loop over neighborlists */
 146     for(iidx=0; iidx<nri; iidx++)
 147     {
 148         /* Load shift vector for this list */
 149         i_shift_offset   = DIM*shiftidx[iidx];
 150         shX              = shiftvec[i_shift_offset+XX];
 151         shY              = shiftvec[i_shift_offset+YY];
 152         shZ              = shiftvec[i_shift_offset+ZZ];
 153
 154         /* Load limits for loop over neighbors */
 155         j_index_start    = jindex[iidx];
 156         j_index_end      = jindex[iidx+1];
 157
 158         /* Get outer coordinate index */
 159         inr              = iinr[iidx];
 160         i_coord_offset   = DIM*inr;
 161
 162         /* Load i particle coords and add shift vector */
 163         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 164         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 165         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 166         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 167         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 168         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 169         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 170         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 171         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 172         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 173         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 174         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 175
 176         fix0             = 0.0;
 177         fiy0             = 0.0;
 178         fiz0             = 0.0;
 179         fix1             = 0.0;
 180         fiy1             = 0.0;
 181         fiz1             = 0.0;
 182         fix2             = 0.0;
 183         fiy2             = 0.0;
 184         fiz2             = 0.0;
 185         fix3             = 0.0;
 186         fiy3             = 0.0;
 187         fiz3             = 0.0;
 188
 189         /* Reset potential sums */
 190         velecsum         = 0.0;
 191         vvdwsum          = 0.0;
 192
 193         /* Start inner kernel loop */
 194         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 195         {
 196             /* Get j neighbor index, and coordinate index */
 197             jnr              = jjnr[jidx];
 198             j_coord_offset   = DIM*jnr;
 199
 200             /* load j atom coordinates */
 201             jx0              = x[j_coord_offset+DIM*0+XX];
 202             jy0              = x[j_coord_offset+DIM*0+YY];
 203             jz0              = x[j_coord_offset+DIM*0+ZZ];
 204             jx1              = x[j_coord_offset+DIM*1+XX];
 205             jy1              = x[j_coord_offset+DIM*1+YY];
 206             jz1              = x[j_coord_offset+DIM*1+ZZ];
 207             jx2              = x[j_coord_offset+DIM*2+XX];
 208             jy2              = x[j_coord_offset+DIM*2+YY];
 209             jz2              = x[j_coord_offset+DIM*2+ZZ];
 210             jx3              = x[j_coord_offset+DIM*3+XX];
 211             jy3              = x[j_coord_offset+DIM*3+YY];
 212             jz3              = x[j_coord_offset+DIM*3+ZZ];
 213
 214             /* Calculate displacement vector */
 215             dx00             = ix0 - jx0;
 216             dy00             = iy0 - jy0;
 217             dz00             = iz0 - jz0;
 218             dx11             = ix1 - jx1;
 219             dy11             = iy1 - jy1;
 220             dz11             = iz1 - jz1;
 221             dx12             = ix1 - jx2;
 222             dy12             = iy1 - jy2;
 223             dz12             = iz1 - jz2;
 224             dx13             = ix1 - jx3;
 225             dy13             = iy1 - jy3;
 226             dz13             = iz1 - jz3;
 227             dx21             = ix2 - jx1;
 228             dy21             = iy2 - jy1;
 229             dz21             = iz2 - jz1;
 230             dx22             = ix2 - jx2;
 231             dy22             = iy2 - jy2;
 232             dz22             = iz2 - jz2;
 233             dx23             = ix2 - jx3;
 234             dy23             = iy2 - jy3;
 235             dz23             = iz2 - jz3;
 236             dx31             = ix3 - jx1;
 237             dy31             = iy3 - jy1;
 238             dz31             = iz3 - jz1;
 239             dx32             = ix3 - jx2;
 240             dy32             = iy3 - jy2;
 241             dz32             = iz3 - jz2;
 242             dx33             = ix3 - jx3;
 243             dy33             = iy3 - jy3;
 244             dz33             = iz3 - jz3;
 245
 246             /* Calculate squared distance and things based on it */
 247             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 248             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 249             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 250             rsq13            = dx13*dx13+dy13*dy13+dz13*dz13;
 251             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 252             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 253             rsq23            = dx23*dx23+dy23*dy23+dz23*dz23;
 254             rsq31            = dx31*dx31+dy31*dy31+dz31*dz31;
 255             rsq32            = dx32*dx32+dy32*dy32+dz32*dz32;
 256             rsq33            = dx33*dx33+dy33*dy33+dz33*dz33;
 257
 258             rinv00           = gmx_invsqrt(rsq00);
 259             rinv11           = gmx_invsqrt(rsq11);
 260             rinv12           = gmx_invsqrt(rsq12);
 261             rinv13           = gmx_invsqrt(rsq13);
 262             rinv21           = gmx_invsqrt(rsq21);
 263             rinv22           = gmx_invsqrt(rsq22);
 264             rinv23           = gmx_invsqrt(rsq23);
 265             rinv31           = gmx_invsqrt(rsq31);
 266             rinv32           = gmx_invsqrt(rsq32);
 267             rinv33           = gmx_invsqrt(rsq33);
 268
 269             rinvsq11         = rinv11*rinv11;
 270             rinvsq12         = rinv12*rinv12;
 271             rinvsq13         = rinv13*rinv13;
 272             rinvsq21         = rinv21*rinv21;
 273             rinvsq22         = rinv22*rinv22;
 274             rinvsq23         = rinv23*rinv23;
 275             rinvsq31         = rinv31*rinv31;
 276             rinvsq32         = rinv32*rinv32;
 277             rinvsq33         = rinv33*rinv33;
 278
 279             /**************************
 280              * CALCULATE INTERACTIONS *
 281              **************************/
 282
 283             if (rsq00<rcutoff2)
 284             {
 285
 286             r00              = rsq00*rinv00;
 287
 288             /* Calculate table index by multiplying r with table scale and truncate to integer */
 289             rt               = r00*vftabscale;
 290             vfitab           = rt;
 291             vfeps            = rt-vfitab;
 292             vfitab           = 2*4*vfitab;
 293
 294             /* CUBIC SPLINE TABLE DISPERSION */
 295             vfitab          += 0;
 296             Y                = vftab[vfitab];
 297             F                = vftab[vfitab+1];
 298             Geps             = vfeps*vftab[vfitab+2];
 299             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 300             Fp               = F+Geps+Heps2;
 301             VV               = Y+vfeps*Fp;
 302             vvdw6            = c6_00*VV;
 303             FF               = Fp+Geps+2.0*Heps2;
 304             fvdw6            = c6_00*FF;
 305
 306             /* CUBIC SPLINE TABLE REPULSION */
 307             Y                = vftab[vfitab+4];
 308             F                = vftab[vfitab+5];
 309             Geps             = vfeps*vftab[vfitab+6];
 310             Heps2            = vfeps*vfeps*vftab[vfitab+7];
 311             Fp               = F+Geps+Heps2;
 312             VV               = Y+vfeps*Fp;
 313             vvdw12           = c12_00*VV;
 314             FF               = Fp+Geps+2.0*Heps2;
 315             fvdw12           = c12_00*FF;
 316             vvdw             = vvdw12+vvdw6;
 317             fvdw             = -(fvdw6+fvdw12)*vftabscale*rinv00;
 318
 319             /* Update potential sums from outer loop */
 320             vvdwsum         += vvdw;
 321
 322             fscal            = fvdw;
 323
 324             /* Calculate temporary vectorial force */
 325             tx               = fscal*dx00;
 326             ty               = fscal*dy00;
 327             tz               = fscal*dz00;
 328
 329             /* Update vectorial force */
 330             fix0            += tx;
 331             fiy0            += ty;
 332             fiz0            += tz;
 333             f[j_coord_offset+DIM*0+XX] -= tx;
 334             f[j_coord_offset+DIM*0+YY] -= ty;
 335             f[j_coord_offset+DIM*0+ZZ] -= tz;
 336
 337             }
 338
 339             /**************************
 340              * CALCULATE INTERACTIONS *
 341              **************************/
 342
 343             if (rsq11<rcutoff2)
 344             {
 345
 346             /* REACTION-FIELD ELECTROSTATICS */
 347             velec            = qq11*(rinv11+krf*rsq11-crf);
 348             felec            = qq11*(rinv11*rinvsq11-krf2);
 349
 350             /* Update potential sums from outer loop */
 351             velecsum        += velec;
 352
 353             fscal            = felec;
 354
 355             /* Calculate temporary vectorial force */
 356             tx               = fscal*dx11;
 357             ty               = fscal*dy11;
 358             tz               = fscal*dz11;
 359
 360             /* Update vectorial force */
 361             fix1            += tx;
 362             fiy1            += ty;
 363             fiz1            += tz;
 364             f[j_coord_offset+DIM*1+XX] -= tx;
 365             f[j_coord_offset+DIM*1+YY] -= ty;
 366             f[j_coord_offset+DIM*1+ZZ] -= tz;
 367
 368             }
 369
 370             /**************************
 371              * CALCULATE INTERACTIONS *
 372              **************************/
 373
 374             if (rsq12<rcutoff2)
 375             {
 376
 377             /* REACTION-FIELD ELECTROSTATICS */
 378             velec            = qq12*(rinv12+krf*rsq12-crf);
 379             felec            = qq12*(rinv12*rinvsq12-krf2);
 380
 381             /* Update potential sums from outer loop */
 382             velecsum        += velec;
 383
 384             fscal            = felec;
 385
 386             /* Calculate temporary vectorial force */
 387             tx               = fscal*dx12;
 388             ty               = fscal*dy12;
 389             tz               = fscal*dz12;
 390
 391             /* Update vectorial force */
 392             fix1            += tx;
 393             fiy1            += ty;
 394             fiz1            += tz;
 395             f[j_coord_offset+DIM*2+XX] -= tx;
 396             f[j_coord_offset+DIM*2+YY] -= ty;
 397             f[j_coord_offset+DIM*2+ZZ] -= tz;
 398
 399             }
 400
 401             /**************************
 402              * CALCULATE INTERACTIONS *
 403              **************************/
 404
 405             if (rsq13<rcutoff2)
 406             {
 407
 408             /* REACTION-FIELD ELECTROSTATICS */
 409             velec            = qq13*(rinv13+krf*rsq13-crf);
 410             felec            = qq13*(rinv13*rinvsq13-krf2);
 411
 412             /* Update potential sums from outer loop */
 413             velecsum        += velec;
 414
 415             fscal            = felec;
 416
 417             /* Calculate temporary vectorial force */
 418             tx               = fscal*dx13;
 419             ty               = fscal*dy13;
 420             tz               = fscal*dz13;
 421
 422             /* Update vectorial force */
 423             fix1            += tx;
 424             fiy1            += ty;
 425             fiz1            += tz;
 426             f[j_coord_offset+DIM*3+XX] -= tx;
 427             f[j_coord_offset+DIM*3+YY] -= ty;
 428             f[j_coord_offset+DIM*3+ZZ] -= tz;
 429
 430             }
 431
 432             /**************************
 433              * CALCULATE INTERACTIONS *
 434              **************************/
 435
 436             if (rsq21<rcutoff2)
 437             {
 438
 439             /* REACTION-FIELD ELECTROSTATICS */
 440             velec            = qq21*(rinv21+krf*rsq21-crf);
 441             felec            = qq21*(rinv21*rinvsq21-krf2);
 442
 443             /* Update potential sums from outer loop */
 444             velecsum        += velec;
 445
 446             fscal            = felec;
 447
 448             /* Calculate temporary vectorial force */
 449             tx               = fscal*dx21;
 450             ty               = fscal*dy21;
 451             tz               = fscal*dz21;
 452
 453             /* Update vectorial force */
 454             fix2            += tx;
 455             fiy2            += ty;
 456             fiz2            += tz;
 457             f[j_coord_offset+DIM*1+XX] -= tx;
 458             f[j_coord_offset+DIM*1+YY] -= ty;
 459             f[j_coord_offset+DIM*1+ZZ] -= tz;
 460
 461             }
 462
 463             /**************************
 464              * CALCULATE INTERACTIONS *
 465              **************************/
 466
 467             if (rsq22<rcutoff2)
 468             {
 469
 470             /* REACTION-FIELD ELECTROSTATICS */
 471             velec            = qq22*(rinv22+krf*rsq22-crf);
 472             felec            = qq22*(rinv22*rinvsq22-krf2);
 473
 474             /* Update potential sums from outer loop */
 475             velecsum        += velec;
 476
 477             fscal            = felec;
 478
 479             /* Calculate temporary vectorial force */
 480             tx               = fscal*dx22;
 481             ty               = fscal*dy22;
 482             tz               = fscal*dz22;
 483
 484             /* Update vectorial force */
 485             fix2            += tx;
 486             fiy2            += ty;
 487             fiz2            += tz;
 488             f[j_coord_offset+DIM*2+XX] -= tx;
 489             f[j_coord_offset+DIM*2+YY] -= ty;
 490             f[j_coord_offset+DIM*2+ZZ] -= tz;
 491
 492             }
 493
 494             /**************************
 495              * CALCULATE INTERACTIONS *
 496              **************************/
 497
 498             if (rsq23<rcutoff2)
 499             {
 500
 501             /* REACTION-FIELD ELECTROSTATICS */
 502             velec            = qq23*(rinv23+krf*rsq23-crf);
 503             felec            = qq23*(rinv23*rinvsq23-krf2);
 504
 505             /* Update potential sums from outer loop */
 506             velecsum        += velec;
 507
 508             fscal            = felec;
 509
 510             /* Calculate temporary vectorial force */
 511             tx               = fscal*dx23;
 512             ty               = fscal*dy23;
 513             tz               = fscal*dz23;
 514
 515             /* Update vectorial force */
 516             fix2            += tx;
 517             fiy2            += ty;
 518             fiz2            += tz;
 519             f[j_coord_offset+DIM*3+XX] -= tx;
 520             f[j_coord_offset+DIM*3+YY] -= ty;
 521             f[j_coord_offset+DIM*3+ZZ] -= tz;
 522
 523             }
 524
 525             /**************************
 526              * CALCULATE INTERACTIONS *
 527              **************************/
 528
 529             if (rsq31<rcutoff2)
 530             {
 531
 532             /* REACTION-FIELD ELECTROSTATICS */
 533             velec            = qq31*(rinv31+krf*rsq31-crf);
 534             felec            = qq31*(rinv31*rinvsq31-krf2);
 535
 536             /* Update potential sums from outer loop */
 537             velecsum        += velec;
 538
 539             fscal            = felec;
 540
 541             /* Calculate temporary vectorial force */
 542             tx               = fscal*dx31;
 543             ty               = fscal*dy31;
 544             tz               = fscal*dz31;
 545
 546             /* Update vectorial force */
 547             fix3            += tx;
 548             fiy3            += ty;
 549             fiz3            += tz;
 550             f[j_coord_offset+DIM*1+XX] -= tx;
 551             f[j_coord_offset+DIM*1+YY] -= ty;
 552             f[j_coord_offset+DIM*1+ZZ] -= tz;
 553
 554             }
 555
 556             /**************************
 557              * CALCULATE INTERACTIONS *
 558              **************************/
 559
 560             if (rsq32<rcutoff2)
 561             {
 562
 563             /* REACTION-FIELD ELECTROSTATICS */
 564             velec            = qq32*(rinv32+krf*rsq32-crf);
 565             felec            = qq32*(rinv32*rinvsq32-krf2);
 566
 567             /* Update potential sums from outer loop */
 568             velecsum        += velec;
 569
 570             fscal            = felec;
 571
 572             /* Calculate temporary vectorial force */
 573             tx               = fscal*dx32;
 574             ty               = fscal*dy32;
 575             tz               = fscal*dz32;
 576
 577             /* Update vectorial force */
 578             fix3            += tx;
 579             fiy3            += ty;
 580             fiz3            += tz;
 581             f[j_coord_offset+DIM*2+XX] -= tx;
 582             f[j_coord_offset+DIM*2+YY] -= ty;
 583             f[j_coord_offset+DIM*2+ZZ] -= tz;
 584
 585             }
 586
 587             /**************************
 588              * CALCULATE INTERACTIONS *
 589              **************************/
 590
 591             if (rsq33<rcutoff2)
 592             {
 593
 594             /* REACTION-FIELD ELECTROSTATICS */
 595             velec            = qq33*(rinv33+krf*rsq33-crf);
 596             felec            = qq33*(rinv33*rinvsq33-krf2);
 597
 598             /* Update potential sums from outer loop */
 599             velecsum        += velec;
 600
 601             fscal            = felec;
 602
 603             /* Calculate temporary vectorial force */
 604             tx               = fscal*dx33;
 605             ty               = fscal*dy33;
 606             tz               = fscal*dz33;
 607
 608             /* Update vectorial force */
 609             fix3            += tx;
 610             fiy3            += ty;
 611             fiz3            += tz;
 612             f[j_coord_offset+DIM*3+XX] -= tx;
 613             f[j_coord_offset+DIM*3+YY] -= ty;
 614             f[j_coord_offset+DIM*3+ZZ] -= tz;
 615
 616             }
 617
 618             /* Inner loop uses 334 flops */
 619         }
 620         /* End of innermost loop */
 621
 622         tx = ty = tz = 0;
 623         f[i_coord_offset+DIM*0+XX] += fix0;
 624         f[i_coord_offset+DIM*0+YY] += fiy0;
 625         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 626         tx                         += fix0;
 627         ty                         += fiy0;
 628         tz                         += fiz0;
 629         f[i_coord_offset+DIM*1+XX] += fix1;
 630         f[i_coord_offset+DIM*1+YY] += fiy1;
 631         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 632         tx                         += fix1;
 633         ty                         += fiy1;
 634         tz                         += fiz1;
 635         f[i_coord_offset+DIM*2+XX] += fix2;
 636         f[i_coord_offset+DIM*2+YY] += fiy2;
 637         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 638         tx                         += fix2;
 639         ty                         += fiy2;
 640         tz                         += fiz2;
 641         f[i_coord_offset+DIM*3+XX] += fix3;
 642         f[i_coord_offset+DIM*3+YY] += fiy3;
 643         f[i_coord_offset+DIM*3+ZZ] += fiz3;
 644         tx                         += fix3;
 645         ty                         += fiy3;
 646         tz                         += fiz3;
 647         fshift[i_shift_offset+XX]  += tx;
 648         fshift[i_shift_offset+YY]  += ty;
 649         fshift[i_shift_offset+ZZ]  += tz;
 650
 651         ggid                        = gid[iidx];
 652         /* Update potential energies */
 653         kernel_data->energygrp_elec[ggid] += velecsum;
 654         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 655
 656         /* Increment number of inner iterations */
 657         inneriter                  += j_index_end - j_index_start;
 658
 659         /* Outer loop uses 41 flops */
 660     }
 661
 662     /* Increment number of outer iterations */
 663     outeriter        += nri;
 664
 665     /* Update outer/inner flops */
 666
 667     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*41 + inneriter*334);
 668 }
 669 /*
 670  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwCSTab_GeomW4W4_F_c
 671  * Electrostatics interaction: ReactionField
 672  * VdW interaction:            CubicSplineTable
 673  * Geometry:                   Water4-Water4
 674  * Calculate force/pot:        Force
 675  */
 676 void
 677 nb_kernel_ElecRFCut_VdwCSTab_GeomW4W4_F_c
 678                     (t_nblist * gmx_restrict                nlist,
 679                      rvec * gmx_restrict                    xx,
 680                      rvec * gmx_restrict                    ff,
 681                      t_forcerec * gmx_restrict              fr,
 682                      t_mdatoms * gmx_restrict               mdatoms,
 683                      nb_kernel_data_t * gmx_restrict        kernel_data,
 684                      t_nrnb * gmx_restrict                  nrnb)
 685 {
 686     int              i_shift_offset,i_coord_offset,j_coord_offset;
 687     int              j_index_start,j_index_end;
 688     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 689     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 690     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 691     real             *shiftvec,*fshift,*x,*f;
 692     int              vdwioffset0;
 693     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 694     int              vdwioffset1;
 695     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 696     int              vdwioffset2;
 697     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 698     int              vdwioffset3;
 699     real             ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 700     int              vdwjidx0;
 701     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 702     int              vdwjidx1;
 703     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
 704     int              vdwjidx2;
 705     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
 706     int              vdwjidx3;
 707     real             jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
 708     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 709     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
 710     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
 711     real             dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13,cexp1_13,cexp2_13;
 712     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
 713     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
 714     real             dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23,cexp1_23,cexp2_23;
 715     real             dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31,cexp1_31,cexp2_31;
 716     real             dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32,cexp1_32,cexp2_32;
 717     real             dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33,cexp1_33,cexp2_33;
 718     real             velec,felec,velecsum,facel,crf,krf,krf2;
 719     real             *charge;
 720     int              nvdwtype;
 721     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 722     int              *vdwtype;
 723     real             *vdwparam;
 724     int              vfitab;
 725     real             rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF;
 726     real             *vftab;
 727
 728     x                = xx[0];
 729     f                = ff[0];
 730
 731     nri              = nlist->nri;
 732     iinr             = nlist->iinr;
 733     jindex           = nlist->jindex;
 734     jjnr             = nlist->jjnr;
 735     shiftidx         = nlist->shift;
 736     gid              = nlist->gid;
 737     shiftvec         = fr->shift_vec[0];
 738     fshift           = fr->fshift[0];
 739     facel            = fr->epsfac;
 740     charge           = mdatoms->chargeA;
 741     krf              = fr->ic->k_rf;
 742     krf2             = krf*2.0;
 743     crf              = fr->ic->c_rf;
 744     nvdwtype         = fr->ntype;
 745     vdwparam         = fr->nbfp;
 746     vdwtype          = mdatoms->typeA;
 747
 748     vftab            = kernel_data->table_vdw->data;
 749     vftabscale       = kernel_data->table_vdw->scale;
 750
 751     /* Setup water-specific parameters */
 752     inr              = nlist->iinr[0];
 753     iq1              = facel*charge[inr+1];
 754     iq2              = facel*charge[inr+2];
 755     iq3              = facel*charge[inr+3];
 756     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 757
 758     jq1              = charge[inr+1];
 759     jq2              = charge[inr+2];
 760     jq3              = charge[inr+3];
 761     vdwjidx0         = 2*vdwtype[inr+0];
 762     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 763     c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 764     qq11             = iq1*jq1;
 765     qq12             = iq1*jq2;
 766     qq13             = iq1*jq3;
 767     qq21             = iq2*jq1;
 768     qq22             = iq2*jq2;
 769     qq23             = iq2*jq3;
 770     qq31             = iq3*jq1;
 771     qq32             = iq3*jq2;
 772     qq33             = iq3*jq3;
 773
 774     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 775     rcutoff          = fr->rcoulomb;
 776     rcutoff2         = rcutoff*rcutoff;
 777
 778     outeriter        = 0;
 779     inneriter        = 0;
 780
 781     /* Start outer loop over neighborlists */
 782     for(iidx=0; iidx<nri; iidx++)
 783     {
 784         /* Load shift vector for this list */
 785         i_shift_offset   = DIM*shiftidx[iidx];
 786         shX              = shiftvec[i_shift_offset+XX];
 787         shY              = shiftvec[i_shift_offset+YY];
 788         shZ              = shiftvec[i_shift_offset+ZZ];
 789
 790         /* Load limits for loop over neighbors */
 791         j_index_start    = jindex[iidx];
 792         j_index_end      = jindex[iidx+1];
 793
 794         /* Get outer coordinate index */
 795         inr              = iinr[iidx];
 796         i_coord_offset   = DIM*inr;
 797
 798         /* Load i particle coords and add shift vector */
 799         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 800         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 801         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 802         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 803         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 804         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 805         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 806         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 807         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 808         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 809         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 810         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 811
 812         fix0             = 0.0;
 813         fiy0             = 0.0;
 814         fiz0             = 0.0;
 815         fix1             = 0.0;
 816         fiy1             = 0.0;
 817         fiz1             = 0.0;
 818         fix2             = 0.0;
 819         fiy2             = 0.0;
 820         fiz2             = 0.0;
 821         fix3             = 0.0;
 822         fiy3             = 0.0;
 823         fiz3             = 0.0;
 824
 825         /* Start inner kernel loop */
 826         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 827         {
 828             /* Get j neighbor index, and coordinate index */
 829             jnr              = jjnr[jidx];
 830             j_coord_offset   = DIM*jnr;
 831
 832             /* load j atom coordinates */
 833             jx0              = x[j_coord_offset+DIM*0+XX];
 834             jy0              = x[j_coord_offset+DIM*0+YY];
 835             jz0              = x[j_coord_offset+DIM*0+ZZ];
 836             jx1              = x[j_coord_offset+DIM*1+XX];
 837             jy1              = x[j_coord_offset+DIM*1+YY];
 838             jz1              = x[j_coord_offset+DIM*1+ZZ];
 839             jx2              = x[j_coord_offset+DIM*2+XX];
 840             jy2              = x[j_coord_offset+DIM*2+YY];
 841             jz2              = x[j_coord_offset+DIM*2+ZZ];
 842             jx3              = x[j_coord_offset+DIM*3+XX];
 843             jy3              = x[j_coord_offset+DIM*3+YY];
 844             jz3              = x[j_coord_offset+DIM*3+ZZ];
 845
 846             /* Calculate displacement vector */
 847             dx00             = ix0 - jx0;
 848             dy00             = iy0 - jy0;
 849             dz00             = iz0 - jz0;
 850             dx11             = ix1 - jx1;
 851             dy11             = iy1 - jy1;
 852             dz11             = iz1 - jz1;
 853             dx12             = ix1 - jx2;
 854             dy12             = iy1 - jy2;
 855             dz12             = iz1 - jz2;
 856             dx13             = ix1 - jx3;
 857             dy13             = iy1 - jy3;
 858             dz13             = iz1 - jz3;
 859             dx21             = ix2 - jx1;
 860             dy21             = iy2 - jy1;
 861             dz21             = iz2 - jz1;
 862             dx22             = ix2 - jx2;
 863             dy22             = iy2 - jy2;
 864             dz22             = iz2 - jz2;
 865             dx23             = ix2 - jx3;
 866             dy23             = iy2 - jy3;
 867             dz23             = iz2 - jz3;
 868             dx31             = ix3 - jx1;
 869             dy31             = iy3 - jy1;
 870             dz31             = iz3 - jz1;
 871             dx32             = ix3 - jx2;
 872             dy32             = iy3 - jy2;
 873             dz32             = iz3 - jz2;
 874             dx33             = ix3 - jx3;
 875             dy33             = iy3 - jy3;
 876             dz33             = iz3 - jz3;
 877
 878             /* Calculate squared distance and things based on it */
 879             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 880             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 881             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 882             rsq13            = dx13*dx13+dy13*dy13+dz13*dz13;
 883             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 884             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 885             rsq23            = dx23*dx23+dy23*dy23+dz23*dz23;
 886             rsq31            = dx31*dx31+dy31*dy31+dz31*dz31;
 887             rsq32            = dx32*dx32+dy32*dy32+dz32*dz32;
 888             rsq33            = dx33*dx33+dy33*dy33+dz33*dz33;
 889
 890             rinv00           = gmx_invsqrt(rsq00);
 891             rinv11           = gmx_invsqrt(rsq11);
 892             rinv12           = gmx_invsqrt(rsq12);
 893             rinv13           = gmx_invsqrt(rsq13);
 894             rinv21           = gmx_invsqrt(rsq21);
 895             rinv22           = gmx_invsqrt(rsq22);
 896             rinv23           = gmx_invsqrt(rsq23);
 897             rinv31           = gmx_invsqrt(rsq31);
 898             rinv32           = gmx_invsqrt(rsq32);
 899             rinv33           = gmx_invsqrt(rsq33);
 900
 901             rinvsq11         = rinv11*rinv11;
 902             rinvsq12         = rinv12*rinv12;
 903             rinvsq13         = rinv13*rinv13;
 904             rinvsq21         = rinv21*rinv21;
 905             rinvsq22         = rinv22*rinv22;
 906             rinvsq23         = rinv23*rinv23;
 907             rinvsq31         = rinv31*rinv31;
 908             rinvsq32         = rinv32*rinv32;
 909             rinvsq33         = rinv33*rinv33;
 910
 911             /**************************
 912              * CALCULATE INTERACTIONS *
 913              **************************/
 914
 915             if (rsq00<rcutoff2)
 916             {
 917
 918             r00              = rsq00*rinv00;
 919
 920             /* Calculate table index by multiplying r with table scale and truncate to integer */
 921             rt               = r00*vftabscale;
 922             vfitab           = rt;
 923             vfeps            = rt-vfitab;
 924             vfitab           = 2*4*vfitab;
 925
 926             /* CUBIC SPLINE TABLE DISPERSION */
 927             vfitab          += 0;
 928             F                = vftab[vfitab+1];
 929             Geps             = vfeps*vftab[vfitab+2];
 930             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 931             Fp               = F+Geps+Heps2;
 932             FF               = Fp+Geps+2.0*Heps2;
 933             fvdw6            = c6_00*FF;
 934
 935             /* CUBIC SPLINE TABLE REPULSION */
 936             F                = vftab[vfitab+5];
 937             Geps             = vfeps*vftab[vfitab+6];
 938             Heps2            = vfeps*vfeps*vftab[vfitab+7];
 939             Fp               = F+Geps+Heps2;
 940             FF               = Fp+Geps+2.0*Heps2;
 941             fvdw12           = c12_00*FF;
 942             fvdw             = -(fvdw6+fvdw12)*vftabscale*rinv00;
 943
 944             fscal            = fvdw;
 945
 946             /* Calculate temporary vectorial force */
 947             tx               = fscal*dx00;
 948             ty               = fscal*dy00;
 949             tz               = fscal*dz00;
 950
 951             /* Update vectorial force */
 952             fix0            += tx;
 953             fiy0            += ty;
 954             fiz0            += tz;
 955             f[j_coord_offset+DIM*0+XX] -= tx;
 956             f[j_coord_offset+DIM*0+YY] -= ty;
 957             f[j_coord_offset+DIM*0+ZZ] -= tz;
 958
 959             }
 960
 961             /**************************
 962              * CALCULATE INTERACTIONS *
 963              **************************/
 964
 965             if (rsq11<rcutoff2)
 966             {
 967
 968             /* REACTION-FIELD ELECTROSTATICS */
 969             felec            = qq11*(rinv11*rinvsq11-krf2);
 970
 971             fscal            = felec;
 972
 973             /* Calculate temporary vectorial force */
 974             tx               = fscal*dx11;
 975             ty               = fscal*dy11;
 976             tz               = fscal*dz11;
 977
 978             /* Update vectorial force */
 979             fix1            += tx;
 980             fiy1            += ty;
 981             fiz1            += tz;
 982             f[j_coord_offset+DIM*1+XX] -= tx;
 983             f[j_coord_offset+DIM*1+YY] -= ty;
 984             f[j_coord_offset+DIM*1+ZZ] -= tz;
 985
 986             }
 987
 988             /**************************
 989              * CALCULATE INTERACTIONS *
 990              **************************/
 991
 992             if (rsq12<rcutoff2)
 993             {
 994
 995             /* REACTION-FIELD ELECTROSTATICS */
 996             felec            = qq12*(rinv12*rinvsq12-krf2);
 997
 998             fscal            = felec;
 999
1000             /* Calculate temporary vectorial force */
1001             tx               = fscal*dx12;
1002             ty               = fscal*dy12;
1003             tz               = fscal*dz12;
1004
1005             /* Update vectorial force */
1006             fix1            += tx;
1007             fiy1            += ty;
1008             fiz1            += tz;
1009             f[j_coord_offset+DIM*2+XX] -= tx;
1010             f[j_coord_offset+DIM*2+YY] -= ty;
1011             f[j_coord_offset+DIM*2+ZZ] -= tz;
1012
1013             }
1014
1015             /**************************
1016              * CALCULATE INTERACTIONS *
1017              **************************/
1018
1019             if (rsq13<rcutoff2)
1020             {
1021
1022             /* REACTION-FIELD ELECTROSTATICS */
1023             felec            = qq13*(rinv13*rinvsq13-krf2);
1024
1025             fscal            = felec;
1026
1027             /* Calculate temporary vectorial force */
1028             tx               = fscal*dx13;
1029             ty               = fscal*dy13;
1030             tz               = fscal*dz13;
1031
1032             /* Update vectorial force */
1033             fix1            += tx;
1034             fiy1            += ty;
1035             fiz1            += tz;
1036             f[j_coord_offset+DIM*3+XX] -= tx;
1037             f[j_coord_offset+DIM*3+YY] -= ty;
1038             f[j_coord_offset+DIM*3+ZZ] -= tz;
1039
1040             }
1041
1042             /**************************
1043              * CALCULATE INTERACTIONS *
1044              **************************/
1045
1046             if (rsq21<rcutoff2)
1047             {
1048
1049             /* REACTION-FIELD ELECTROSTATICS */
1050             felec            = qq21*(rinv21*rinvsq21-krf2);
1051
1052             fscal            = felec;
1053
1054             /* Calculate temporary vectorial force */
1055             tx               = fscal*dx21;
1056             ty               = fscal*dy21;
1057             tz               = fscal*dz21;
1058
1059             /* Update vectorial force */
1060             fix2            += tx;
1061             fiy2            += ty;
1062             fiz2            += tz;
1063             f[j_coord_offset+DIM*1+XX] -= tx;
1064             f[j_coord_offset+DIM*1+YY] -= ty;
1065             f[j_coord_offset+DIM*1+ZZ] -= tz;
1066
1067             }
1068
1069             /**************************
1070              * CALCULATE INTERACTIONS *
1071              **************************/
1072
1073             if (rsq22<rcutoff2)
1074             {
1075
1076             /* REACTION-FIELD ELECTROSTATICS */
1077             felec            = qq22*(rinv22*rinvsq22-krf2);
1078
1079             fscal            = felec;
1080
1081             /* Calculate temporary vectorial force */
1082             tx               = fscal*dx22;
1083             ty               = fscal*dy22;
1084             tz               = fscal*dz22;
1085
1086             /* Update vectorial force */
1087             fix2            += tx;
1088             fiy2            += ty;
1089             fiz2            += tz;
1090             f[j_coord_offset+DIM*2+XX] -= tx;
1091             f[j_coord_offset+DIM*2+YY] -= ty;
1092             f[j_coord_offset+DIM*2+ZZ] -= tz;
1093
1094             }
1095
1096             /**************************
1097              * CALCULATE INTERACTIONS *
1098              **************************/
1099
1100             if (rsq23<rcutoff2)
1101             {
1102
1103             /* REACTION-FIELD ELECTROSTATICS */
1104             felec            = qq23*(rinv23*rinvsq23-krf2);
1105
1106             fscal            = felec;
1107
1108             /* Calculate temporary vectorial force */
1109             tx               = fscal*dx23;
1110             ty               = fscal*dy23;
1111             tz               = fscal*dz23;
1112
1113             /* Update vectorial force */
1114             fix2            += tx;
1115             fiy2            += ty;
1116             fiz2            += tz;
1117             f[j_coord_offset+DIM*3+XX] -= tx;
1118             f[j_coord_offset+DIM*3+YY] -= ty;
1119             f[j_coord_offset+DIM*3+ZZ] -= tz;
1120
1121             }
1122
1123             /**************************
1124              * CALCULATE INTERACTIONS *
1125              **************************/
1126
1127             if (rsq31<rcutoff2)
1128             {
1129
1130             /* REACTION-FIELD ELECTROSTATICS */
1131             felec            = qq31*(rinv31*rinvsq31-krf2);
1132
1133             fscal            = felec;
1134
1135             /* Calculate temporary vectorial force */
1136             tx               = fscal*dx31;
1137             ty               = fscal*dy31;
1138             tz               = fscal*dz31;
1139
1140             /* Update vectorial force */
1141             fix3            += tx;
1142             fiy3            += ty;
1143             fiz3            += tz;
1144             f[j_coord_offset+DIM*1+XX] -= tx;
1145             f[j_coord_offset+DIM*1+YY] -= ty;
1146             f[j_coord_offset+DIM*1+ZZ] -= tz;
1147
1148             }
1149
1150             /**************************
1151              * CALCULATE INTERACTIONS *
1152              **************************/
1153
1154             if (rsq32<rcutoff2)
1155             {
1156
1157             /* REACTION-FIELD ELECTROSTATICS */
1158             felec            = qq32*(rinv32*rinvsq32-krf2);
1159
1160             fscal            = felec;
1161
1162             /* Calculate temporary vectorial force */
1163             tx               = fscal*dx32;
1164             ty               = fscal*dy32;
1165             tz               = fscal*dz32;
1166
1167             /* Update vectorial force */
1168             fix3            += tx;
1169             fiy3            += ty;
1170             fiz3            += tz;
1171             f[j_coord_offset+DIM*2+XX] -= tx;
1172             f[j_coord_offset+DIM*2+YY] -= ty;
1173             f[j_coord_offset+DIM*2+ZZ] -= tz;
1174
1175             }
1176
1177             /**************************
1178              * CALCULATE INTERACTIONS *
1179              **************************/
1180
1181             if (rsq33<rcutoff2)
1182             {
1183
1184             /* REACTION-FIELD ELECTROSTATICS */
1185             felec            = qq33*(rinv33*rinvsq33-krf2);
1186
1187             fscal            = felec;
1188
1189             /* Calculate temporary vectorial force */
1190             tx               = fscal*dx33;
1191             ty               = fscal*dy33;
1192             tz               = fscal*dz33;
1193
1194             /* Update vectorial force */
1195             fix3            += tx;
1196             fiy3            += ty;
1197             fiz3            += tz;
1198             f[j_coord_offset+DIM*3+XX] -= tx;
1199             f[j_coord_offset+DIM*3+YY] -= ty;
1200             f[j_coord_offset+DIM*3+ZZ] -= tz;
1201
1202             }
1203
1204             /* Inner loop uses 281 flops */
1205         }
1206         /* End of innermost loop */
1207
1208         tx = ty = tz = 0;
1209         f[i_coord_offset+DIM*0+XX] += fix0;
1210         f[i_coord_offset+DIM*0+YY] += fiy0;
1211         f[i_coord_offset+DIM*0+ZZ] += fiz0;
1212         tx                         += fix0;
1213         ty                         += fiy0;
1214         tz                         += fiz0;
1215         f[i_coord_offset+DIM*1+XX] += fix1;
1216         f[i_coord_offset+DIM*1+YY] += fiy1;
1217         f[i_coord_offset+DIM*1+ZZ] += fiz1;
1218         tx                         += fix1;
1219         ty                         += fiy1;
1220         tz                         += fiz1;
1221         f[i_coord_offset+DIM*2+XX] += fix2;
1222         f[i_coord_offset+DIM*2+YY] += fiy2;
1223         f[i_coord_offset+DIM*2+ZZ] += fiz2;
1224         tx                         += fix2;
1225         ty                         += fiy2;
1226         tz                         += fiz2;
1227         f[i_coord_offset+DIM*3+XX] += fix3;
1228         f[i_coord_offset+DIM*3+YY] += fiy3;
1229         f[i_coord_offset+DIM*3+ZZ] += fiz3;
1230         tx                         += fix3;
1231         ty                         += fiy3;
1232         tz                         += fiz3;
1233         fshift[i_shift_offset+XX]  += tx;
1234         fshift[i_shift_offset+YY]  += ty;
1235         fshift[i_shift_offset+ZZ]  += tz;
1236
1237         /* Increment number of inner iterations */
1238         inneriter                  += j_index_end - j_index_start;
1239
1240         /* Outer loop uses 39 flops */
1241     }
1242
1243     /* Increment number of outer iterations */
1244     outeriter        += nri;
1245
1246     /* Update outer/inner flops */
1247
1248     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*39 + inneriter*281);
1249 }