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             r00              = rsq00*rinv00;
 284
 285             /* Calculate table index by multiplying r with table scale and truncate to integer */
 286             rt               = r00*vftabscale;
 287             vfitab           = rt;
 288             vfeps            = rt-vfitab;
 289             vfitab           = 2*4*vfitab;
 290
 291             /* CUBIC SPLINE TABLE DISPERSION */
 292             vfitab          += 0;
 293             Y                = vftab[vfitab];
 294             F                = vftab[vfitab+1];
 295             Geps             = vfeps*vftab[vfitab+2];
 296             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 297             Fp               = F+Geps+Heps2;
 298             VV               = Y+vfeps*Fp;
 299             vvdw6            = c6_00*VV;
 300             FF               = Fp+Geps+2.0*Heps2;
 301             fvdw6            = c6_00*FF;
 302
 303             /* CUBIC SPLINE TABLE REPULSION */
 304             Y                = vftab[vfitab+4];
 305             F                = vftab[vfitab+5];
 306             Geps             = vfeps*vftab[vfitab+6];
 307             Heps2            = vfeps*vfeps*vftab[vfitab+7];
 308             Fp               = F+Geps+Heps2;
 309             VV               = Y+vfeps*Fp;
 310             vvdw12           = c12_00*VV;
 311             FF               = Fp+Geps+2.0*Heps2;
 312             fvdw12           = c12_00*FF;
 313             vvdw             = vvdw12+vvdw6;
 314             fvdw             = -(fvdw6+fvdw12)*vftabscale*rinv00;
 315
 316             /* Update potential sums from outer loop */
 317             vvdwsum         += vvdw;
 318
 319             fscal            = fvdw;
 320
 321             /* Calculate temporary vectorial force */
 322             tx               = fscal*dx00;
 323             ty               = fscal*dy00;
 324             tz               = fscal*dz00;
 325
 326             /* Update vectorial force */
 327             fix0            += tx;
 328             fiy0            += ty;
 329             fiz0            += tz;
 330             f[j_coord_offset+DIM*0+XX] -= tx;
 331             f[j_coord_offset+DIM*0+YY] -= ty;
 332             f[j_coord_offset+DIM*0+ZZ] -= tz;
 333
 334             /**************************
 335              * CALCULATE INTERACTIONS *
 336              **************************/
 337
 338             if (rsq11<rcutoff2)
 339             {
 340
 341             /* REACTION-FIELD ELECTROSTATICS */
 342             velec            = qq11*(rinv11+krf*rsq11-crf);
 343             felec            = qq11*(rinv11*rinvsq11-krf2);
 344
 345             /* Update potential sums from outer loop */
 346             velecsum        += velec;
 347
 348             fscal            = felec;
 349
 350             /* Calculate temporary vectorial force */
 351             tx               = fscal*dx11;
 352             ty               = fscal*dy11;
 353             tz               = fscal*dz11;
 354
 355             /* Update vectorial force */
 356             fix1            += tx;
 357             fiy1            += ty;
 358             fiz1            += tz;
 359             f[j_coord_offset+DIM*1+XX] -= tx;
 360             f[j_coord_offset+DIM*1+YY] -= ty;
 361             f[j_coord_offset+DIM*1+ZZ] -= tz;
 362
 363             }
 364
 365             /**************************
 366              * CALCULATE INTERACTIONS *
 367              **************************/
 368
 369             if (rsq12<rcutoff2)
 370             {
 371
 372             /* REACTION-FIELD ELECTROSTATICS */
 373             velec            = qq12*(rinv12+krf*rsq12-crf);
 374             felec            = qq12*(rinv12*rinvsq12-krf2);
 375
 376             /* Update potential sums from outer loop */
 377             velecsum        += velec;
 378
 379             fscal            = felec;
 380
 381             /* Calculate temporary vectorial force */
 382             tx               = fscal*dx12;
 383             ty               = fscal*dy12;
 384             tz               = fscal*dz12;
 385
 386             /* Update vectorial force */
 387             fix1            += tx;
 388             fiy1            += ty;
 389             fiz1            += tz;
 390             f[j_coord_offset+DIM*2+XX] -= tx;
 391             f[j_coord_offset+DIM*2+YY] -= ty;
 392             f[j_coord_offset+DIM*2+ZZ] -= tz;
 393
 394             }
 395
 396             /**************************
 397              * CALCULATE INTERACTIONS *
 398              **************************/
 399
 400             if (rsq13<rcutoff2)
 401             {
 402
 403             /* REACTION-FIELD ELECTROSTATICS */
 404             velec            = qq13*(rinv13+krf*rsq13-crf);
 405             felec            = qq13*(rinv13*rinvsq13-krf2);
 406
 407             /* Update potential sums from outer loop */
 408             velecsum        += velec;
 409
 410             fscal            = felec;
 411
 412             /* Calculate temporary vectorial force */
 413             tx               = fscal*dx13;
 414             ty               = fscal*dy13;
 415             tz               = fscal*dz13;
 416
 417             /* Update vectorial force */
 418             fix1            += tx;
 419             fiy1            += ty;
 420             fiz1            += tz;
 421             f[j_coord_offset+DIM*3+XX] -= tx;
 422             f[j_coord_offset+DIM*3+YY] -= ty;
 423             f[j_coord_offset+DIM*3+ZZ] -= tz;
 424
 425             }
 426
 427             /**************************
 428              * CALCULATE INTERACTIONS *
 429              **************************/
 430
 431             if (rsq21<rcutoff2)
 432             {
 433
 434             /* REACTION-FIELD ELECTROSTATICS */
 435             velec            = qq21*(rinv21+krf*rsq21-crf);
 436             felec            = qq21*(rinv21*rinvsq21-krf2);
 437
 438             /* Update potential sums from outer loop */
 439             velecsum        += velec;
 440
 441             fscal            = felec;
 442
 443             /* Calculate temporary vectorial force */
 444             tx               = fscal*dx21;
 445             ty               = fscal*dy21;
 446             tz               = fscal*dz21;
 447
 448             /* Update vectorial force */
 449             fix2            += tx;
 450             fiy2            += ty;
 451             fiz2            += tz;
 452             f[j_coord_offset+DIM*1+XX] -= tx;
 453             f[j_coord_offset+DIM*1+YY] -= ty;
 454             f[j_coord_offset+DIM*1+ZZ] -= tz;
 455
 456             }
 457
 458             /**************************
 459              * CALCULATE INTERACTIONS *
 460              **************************/
 461
 462             if (rsq22<rcutoff2)
 463             {
 464
 465             /* REACTION-FIELD ELECTROSTATICS */
 466             velec            = qq22*(rinv22+krf*rsq22-crf);
 467             felec            = qq22*(rinv22*rinvsq22-krf2);
 468
 469             /* Update potential sums from outer loop */
 470             velecsum        += velec;
 471
 472             fscal            = felec;
 473
 474             /* Calculate temporary vectorial force */
 475             tx               = fscal*dx22;
 476             ty               = fscal*dy22;
 477             tz               = fscal*dz22;
 478
 479             /* Update vectorial force */
 480             fix2            += tx;
 481             fiy2            += ty;
 482             fiz2            += tz;
 483             f[j_coord_offset+DIM*2+XX] -= tx;
 484             f[j_coord_offset+DIM*2+YY] -= ty;
 485             f[j_coord_offset+DIM*2+ZZ] -= tz;
 486
 487             }
 488
 489             /**************************
 490              * CALCULATE INTERACTIONS *
 491              **************************/
 492
 493             if (rsq23<rcutoff2)
 494             {
 495
 496             /* REACTION-FIELD ELECTROSTATICS */
 497             velec            = qq23*(rinv23+krf*rsq23-crf);
 498             felec            = qq23*(rinv23*rinvsq23-krf2);
 499
 500             /* Update potential sums from outer loop */
 501             velecsum        += velec;
 502
 503             fscal            = felec;
 504
 505             /* Calculate temporary vectorial force */
 506             tx               = fscal*dx23;
 507             ty               = fscal*dy23;
 508             tz               = fscal*dz23;
 509
 510             /* Update vectorial force */
 511             fix2            += tx;
 512             fiy2            += ty;
 513             fiz2            += tz;
 514             f[j_coord_offset+DIM*3+XX] -= tx;
 515             f[j_coord_offset+DIM*3+YY] -= ty;
 516             f[j_coord_offset+DIM*3+ZZ] -= tz;
 517
 518             }
 519
 520             /**************************
 521              * CALCULATE INTERACTIONS *
 522              **************************/
 523
 524             if (rsq31<rcutoff2)
 525             {
 526
 527             /* REACTION-FIELD ELECTROSTATICS */
 528             velec            = qq31*(rinv31+krf*rsq31-crf);
 529             felec            = qq31*(rinv31*rinvsq31-krf2);
 530
 531             /* Update potential sums from outer loop */
 532             velecsum        += velec;
 533
 534             fscal            = felec;
 535
 536             /* Calculate temporary vectorial force */
 537             tx               = fscal*dx31;
 538             ty               = fscal*dy31;
 539             tz               = fscal*dz31;
 540
 541             /* Update vectorial force */
 542             fix3            += tx;
 543             fiy3            += ty;
 544             fiz3            += tz;
 545             f[j_coord_offset+DIM*1+XX] -= tx;
 546             f[j_coord_offset+DIM*1+YY] -= ty;
 547             f[j_coord_offset+DIM*1+ZZ] -= tz;
 548
 549             }
 550
 551             /**************************
 552              * CALCULATE INTERACTIONS *
 553              **************************/
 554
 555             if (rsq32<rcutoff2)
 556             {
 557
 558             /* REACTION-FIELD ELECTROSTATICS */
 559             velec            = qq32*(rinv32+krf*rsq32-crf);
 560             felec            = qq32*(rinv32*rinvsq32-krf2);
 561
 562             /* Update potential sums from outer loop */
 563             velecsum        += velec;
 564
 565             fscal            = felec;
 566
 567             /* Calculate temporary vectorial force */
 568             tx               = fscal*dx32;
 569             ty               = fscal*dy32;
 570             tz               = fscal*dz32;
 571
 572             /* Update vectorial force */
 573             fix3            += tx;
 574             fiy3            += ty;
 575             fiz3            += tz;
 576             f[j_coord_offset+DIM*2+XX] -= tx;
 577             f[j_coord_offset+DIM*2+YY] -= ty;
 578             f[j_coord_offset+DIM*2+ZZ] -= tz;
 579
 580             }
 581
 582             /**************************
 583              * CALCULATE INTERACTIONS *
 584              **************************/
 585
 586             if (rsq33<rcutoff2)
 587             {
 588
 589             /* REACTION-FIELD ELECTROSTATICS */
 590             velec            = qq33*(rinv33+krf*rsq33-crf);
 591             felec            = qq33*(rinv33*rinvsq33-krf2);
 592
 593             /* Update potential sums from outer loop */
 594             velecsum        += velec;
 595
 596             fscal            = felec;
 597
 598             /* Calculate temporary vectorial force */
 599             tx               = fscal*dx33;
 600             ty               = fscal*dy33;
 601             tz               = fscal*dz33;
 602
 603             /* Update vectorial force */
 604             fix3            += tx;
 605             fiy3            += ty;
 606             fiz3            += tz;
 607             f[j_coord_offset+DIM*3+XX] -= tx;
 608             f[j_coord_offset+DIM*3+YY] -= ty;
 609             f[j_coord_offset+DIM*3+ZZ] -= tz;
 610
 611             }
 612
 613             /* Inner loop uses 334 flops */
 614         }
 615         /* End of innermost loop */
 616
 617         tx = ty = tz = 0;
 618         f[i_coord_offset+DIM*0+XX] += fix0;
 619         f[i_coord_offset+DIM*0+YY] += fiy0;
 620         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 621         tx                         += fix0;
 622         ty                         += fiy0;
 623         tz                         += fiz0;
 624         f[i_coord_offset+DIM*1+XX] += fix1;
 625         f[i_coord_offset+DIM*1+YY] += fiy1;
 626         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 627         tx                         += fix1;
 628         ty                         += fiy1;
 629         tz                         += fiz1;
 630         f[i_coord_offset+DIM*2+XX] += fix2;
 631         f[i_coord_offset+DIM*2+YY] += fiy2;
 632         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 633         tx                         += fix2;
 634         ty                         += fiy2;
 635         tz                         += fiz2;
 636         f[i_coord_offset+DIM*3+XX] += fix3;
 637         f[i_coord_offset+DIM*3+YY] += fiy3;
 638         f[i_coord_offset+DIM*3+ZZ] += fiz3;
 639         tx                         += fix3;
 640         ty                         += fiy3;
 641         tz                         += fiz3;
 642         fshift[i_shift_offset+XX]  += tx;
 643         fshift[i_shift_offset+YY]  += ty;
 644         fshift[i_shift_offset+ZZ]  += tz;
 645
 646         ggid                        = gid[iidx];
 647         /* Update potential energies */
 648         kernel_data->energygrp_elec[ggid] += velecsum;
 649         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 650
 651         /* Increment number of inner iterations */
 652         inneriter                  += j_index_end - j_index_start;
 653
 654         /* Outer loop uses 41 flops */
 655     }
 656
 657     /* Increment number of outer iterations */
 658     outeriter        += nri;
 659
 660     /* Update outer/inner flops */
 661
 662     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*41 + inneriter*334);
 663 }
 664 /*
 665  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwCSTab_GeomW4W4_F_c
 666  * Electrostatics interaction: ReactionField
 667  * VdW interaction:            CubicSplineTable
 668  * Geometry:                   Water4-Water4
 669  * Calculate force/pot:        Force
 670  */
 671 void
 672 nb_kernel_ElecRFCut_VdwCSTab_GeomW4W4_F_c
 673                     (t_nblist * gmx_restrict                nlist,
 674                      rvec * gmx_restrict                    xx,
 675                      rvec * gmx_restrict                    ff,
 676                      t_forcerec * gmx_restrict              fr,
 677                      t_mdatoms * gmx_restrict               mdatoms,
 678                      nb_kernel_data_t * gmx_restrict        kernel_data,
 679                      t_nrnb * gmx_restrict                  nrnb)
 680 {
 681     int              i_shift_offset,i_coord_offset,j_coord_offset;
 682     int              j_index_start,j_index_end;
 683     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 684     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 685     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 686     real             *shiftvec,*fshift,*x,*f;
 687     int              vdwioffset0;
 688     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 689     int              vdwioffset1;
 690     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 691     int              vdwioffset2;
 692     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 693     int              vdwioffset3;
 694     real             ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 695     int              vdwjidx0;
 696     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 697     int              vdwjidx1;
 698     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
 699     int              vdwjidx2;
 700     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
 701     int              vdwjidx3;
 702     real             jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
 703     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 704     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
 705     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
 706     real             dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13,cexp1_13,cexp2_13;
 707     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
 708     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
 709     real             dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23,cexp1_23,cexp2_23;
 710     real             dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31,cexp1_31,cexp2_31;
 711     real             dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32,cexp1_32,cexp2_32;
 712     real             dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33,cexp1_33,cexp2_33;
 713     real             velec,felec,velecsum,facel,crf,krf,krf2;
 714     real             *charge;
 715     int              nvdwtype;
 716     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 717     int              *vdwtype;
 718     real             *vdwparam;
 719     int              vfitab;
 720     real             rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF;
 721     real             *vftab;
 722
 723     x                = xx[0];
 724     f                = ff[0];
 725
 726     nri              = nlist->nri;
 727     iinr             = nlist->iinr;
 728     jindex           = nlist->jindex;
 729     jjnr             = nlist->jjnr;
 730     shiftidx         = nlist->shift;
 731     gid              = nlist->gid;
 732     shiftvec         = fr->shift_vec[0];
 733     fshift           = fr->fshift[0];
 734     facel            = fr->epsfac;
 735     charge           = mdatoms->chargeA;
 736     krf              = fr->ic->k_rf;
 737     krf2             = krf*2.0;
 738     crf              = fr->ic->c_rf;
 739     nvdwtype         = fr->ntype;
 740     vdwparam         = fr->nbfp;
 741     vdwtype          = mdatoms->typeA;
 742
 743     vftab            = kernel_data->table_vdw->data;
 744     vftabscale       = kernel_data->table_vdw->scale;
 745
 746     /* Setup water-specific parameters */
 747     inr              = nlist->iinr[0];
 748     iq1              = facel*charge[inr+1];
 749     iq2              = facel*charge[inr+2];
 750     iq3              = facel*charge[inr+3];
 751     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 752
 753     jq1              = charge[inr+1];
 754     jq2              = charge[inr+2];
 755     jq3              = charge[inr+3];
 756     vdwjidx0         = 2*vdwtype[inr+0];
 757     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 758     c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 759     qq11             = iq1*jq1;
 760     qq12             = iq1*jq2;
 761     qq13             = iq1*jq3;
 762     qq21             = iq2*jq1;
 763     qq22             = iq2*jq2;
 764     qq23             = iq2*jq3;
 765     qq31             = iq3*jq1;
 766     qq32             = iq3*jq2;
 767     qq33             = iq3*jq3;
 768
 769     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 770     rcutoff          = fr->rcoulomb;
 771     rcutoff2         = rcutoff*rcutoff;
 772
 773     outeriter        = 0;
 774     inneriter        = 0;
 775
 776     /* Start outer loop over neighborlists */
 777     for(iidx=0; iidx<nri; iidx++)
 778     {
 779         /* Load shift vector for this list */
 780         i_shift_offset   = DIM*shiftidx[iidx];
 781         shX              = shiftvec[i_shift_offset+XX];
 782         shY              = shiftvec[i_shift_offset+YY];
 783         shZ              = shiftvec[i_shift_offset+ZZ];
 784
 785         /* Load limits for loop over neighbors */
 786         j_index_start    = jindex[iidx];
 787         j_index_end      = jindex[iidx+1];
 788
 789         /* Get outer coordinate index */
 790         inr              = iinr[iidx];
 791         i_coord_offset   = DIM*inr;
 792
 793         /* Load i particle coords and add shift vector */
 794         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 795         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 796         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 797         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 798         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 799         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 800         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 801         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 802         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 803         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 804         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 805         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 806
 807         fix0             = 0.0;
 808         fiy0             = 0.0;
 809         fiz0             = 0.0;
 810         fix1             = 0.0;
 811         fiy1             = 0.0;
 812         fiz1             = 0.0;
 813         fix2             = 0.0;
 814         fiy2             = 0.0;
 815         fiz2             = 0.0;
 816         fix3             = 0.0;
 817         fiy3             = 0.0;
 818         fiz3             = 0.0;
 819
 820         /* Start inner kernel loop */
 821         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 822         {
 823             /* Get j neighbor index, and coordinate index */
 824             jnr              = jjnr[jidx];
 825             j_coord_offset   = DIM*jnr;
 826
 827             /* load j atom coordinates */
 828             jx0              = x[j_coord_offset+DIM*0+XX];
 829             jy0              = x[j_coord_offset+DIM*0+YY];
 830             jz0              = x[j_coord_offset+DIM*0+ZZ];
 831             jx1              = x[j_coord_offset+DIM*1+XX];
 832             jy1              = x[j_coord_offset+DIM*1+YY];
 833             jz1              = x[j_coord_offset+DIM*1+ZZ];
 834             jx2              = x[j_coord_offset+DIM*2+XX];
 835             jy2              = x[j_coord_offset+DIM*2+YY];
 836             jz2              = x[j_coord_offset+DIM*2+ZZ];
 837             jx3              = x[j_coord_offset+DIM*3+XX];
 838             jy3              = x[j_coord_offset+DIM*3+YY];
 839             jz3              = x[j_coord_offset+DIM*3+ZZ];
 840
 841             /* Calculate displacement vector */
 842             dx00             = ix0 - jx0;
 843             dy00             = iy0 - jy0;
 844             dz00             = iz0 - jz0;
 845             dx11             = ix1 - jx1;
 846             dy11             = iy1 - jy1;
 847             dz11             = iz1 - jz1;
 848             dx12             = ix1 - jx2;
 849             dy12             = iy1 - jy2;
 850             dz12             = iz1 - jz2;
 851             dx13             = ix1 - jx3;
 852             dy13             = iy1 - jy3;
 853             dz13             = iz1 - jz3;
 854             dx21             = ix2 - jx1;
 855             dy21             = iy2 - jy1;
 856             dz21             = iz2 - jz1;
 857             dx22             = ix2 - jx2;
 858             dy22             = iy2 - jy2;
 859             dz22             = iz2 - jz2;
 860             dx23             = ix2 - jx3;
 861             dy23             = iy2 - jy3;
 862             dz23             = iz2 - jz3;
 863             dx31             = ix3 - jx1;
 864             dy31             = iy3 - jy1;
 865             dz31             = iz3 - jz1;
 866             dx32             = ix3 - jx2;
 867             dy32             = iy3 - jy2;
 868             dz32             = iz3 - jz2;
 869             dx33             = ix3 - jx3;
 870             dy33             = iy3 - jy3;
 871             dz33             = iz3 - jz3;
 872
 873             /* Calculate squared distance and things based on it */
 874             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 875             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 876             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 877             rsq13            = dx13*dx13+dy13*dy13+dz13*dz13;
 878             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 879             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 880             rsq23            = dx23*dx23+dy23*dy23+dz23*dz23;
 881             rsq31            = dx31*dx31+dy31*dy31+dz31*dz31;
 882             rsq32            = dx32*dx32+dy32*dy32+dz32*dz32;
 883             rsq33            = dx33*dx33+dy33*dy33+dz33*dz33;
 884
 885             rinv00           = gmx_invsqrt(rsq00);
 886             rinv11           = gmx_invsqrt(rsq11);
 887             rinv12           = gmx_invsqrt(rsq12);
 888             rinv13           = gmx_invsqrt(rsq13);
 889             rinv21           = gmx_invsqrt(rsq21);
 890             rinv22           = gmx_invsqrt(rsq22);
 891             rinv23           = gmx_invsqrt(rsq23);
 892             rinv31           = gmx_invsqrt(rsq31);
 893             rinv32           = gmx_invsqrt(rsq32);
 894             rinv33           = gmx_invsqrt(rsq33);
 895
 896             rinvsq11         = rinv11*rinv11;
 897             rinvsq12         = rinv12*rinv12;
 898             rinvsq13         = rinv13*rinv13;
 899             rinvsq21         = rinv21*rinv21;
 900             rinvsq22         = rinv22*rinv22;
 901             rinvsq23         = rinv23*rinv23;
 902             rinvsq31         = rinv31*rinv31;
 903             rinvsq32         = rinv32*rinv32;
 904             rinvsq33         = rinv33*rinv33;
 905
 906             /**************************
 907              * CALCULATE INTERACTIONS *
 908              **************************/
 909
 910             r00              = rsq00*rinv00;
 911
 912             /* Calculate table index by multiplying r with table scale and truncate to integer */
 913             rt               = r00*vftabscale;
 914             vfitab           = rt;
 915             vfeps            = rt-vfitab;
 916             vfitab           = 2*4*vfitab;
 917
 918             /* CUBIC SPLINE TABLE DISPERSION */
 919             vfitab          += 0;
 920             F                = vftab[vfitab+1];
 921             Geps             = vfeps*vftab[vfitab+2];
 922             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 923             Fp               = F+Geps+Heps2;
 924             FF               = Fp+Geps+2.0*Heps2;
 925             fvdw6            = c6_00*FF;
 926
 927             /* CUBIC SPLINE TABLE REPULSION */
 928             F                = vftab[vfitab+5];
 929             Geps             = vfeps*vftab[vfitab+6];
 930             Heps2            = vfeps*vfeps*vftab[vfitab+7];
 931             Fp               = F+Geps+Heps2;
 932             FF               = Fp+Geps+2.0*Heps2;
 933             fvdw12           = c12_00*FF;
 934             fvdw             = -(fvdw6+fvdw12)*vftabscale*rinv00;
 935
 936             fscal            = fvdw;
 937
 938             /* Calculate temporary vectorial force */
 939             tx               = fscal*dx00;
 940             ty               = fscal*dy00;
 941             tz               = fscal*dz00;
 942
 943             /* Update vectorial force */
 944             fix0            += tx;
 945             fiy0            += ty;
 946             fiz0            += tz;
 947             f[j_coord_offset+DIM*0+XX] -= tx;
 948             f[j_coord_offset+DIM*0+YY] -= ty;
 949             f[j_coord_offset+DIM*0+ZZ] -= tz;
 950
 951             /**************************
 952              * CALCULATE INTERACTIONS *
 953              **************************/
 954
 955             if (rsq11<rcutoff2)
 956             {
 957
 958             /* REACTION-FIELD ELECTROSTATICS */
 959             felec            = qq11*(rinv11*rinvsq11-krf2);
 960
 961             fscal            = felec;
 962
 963             /* Calculate temporary vectorial force */
 964             tx               = fscal*dx11;
 965             ty               = fscal*dy11;
 966             tz               = fscal*dz11;
 967
 968             /* Update vectorial force */
 969             fix1            += tx;
 970             fiy1            += ty;
 971             fiz1            += tz;
 972             f[j_coord_offset+DIM*1+XX] -= tx;
 973             f[j_coord_offset+DIM*1+YY] -= ty;
 974             f[j_coord_offset+DIM*1+ZZ] -= tz;
 975
 976             }
 977
 978             /**************************
 979              * CALCULATE INTERACTIONS *
 980              **************************/
 981
 982             if (rsq12<rcutoff2)
 983             {
 984
 985             /* REACTION-FIELD ELECTROSTATICS */
 986             felec            = qq12*(rinv12*rinvsq12-krf2);
 987
 988             fscal            = felec;
 989
 990             /* Calculate temporary vectorial force */
 991             tx               = fscal*dx12;
 992             ty               = fscal*dy12;
 993             tz               = fscal*dz12;
 994
 995             /* Update vectorial force */
 996             fix1            += tx;
 997             fiy1            += ty;
 998             fiz1            += tz;
 999             f[j_coord_offset+DIM*2+XX] -= tx;
1000             f[j_coord_offset+DIM*2+YY] -= ty;
1001             f[j_coord_offset+DIM*2+ZZ] -= tz;
1002
1003             }
1004
1005             /**************************
1006              * CALCULATE INTERACTIONS *
1007              **************************/
1008
1009             if (rsq13<rcutoff2)
1010             {
1011
1012             /* REACTION-FIELD ELECTROSTATICS */
1013             felec            = qq13*(rinv13*rinvsq13-krf2);
1014
1015             fscal            = felec;
1016
1017             /* Calculate temporary vectorial force */
1018             tx               = fscal*dx13;
1019             ty               = fscal*dy13;
1020             tz               = fscal*dz13;
1021
1022             /* Update vectorial force */
1023             fix1            += tx;
1024             fiy1            += ty;
1025             fiz1            += tz;
1026             f[j_coord_offset+DIM*3+XX] -= tx;
1027             f[j_coord_offset+DIM*3+YY] -= ty;
1028             f[j_coord_offset+DIM*3+ZZ] -= tz;
1029
1030             }
1031
1032             /**************************
1033              * CALCULATE INTERACTIONS *
1034              **************************/
1035
1036             if (rsq21<rcutoff2)
1037             {
1038
1039             /* REACTION-FIELD ELECTROSTATICS */
1040             felec            = qq21*(rinv21*rinvsq21-krf2);
1041
1042             fscal            = felec;
1043
1044             /* Calculate temporary vectorial force */
1045             tx               = fscal*dx21;
1046             ty               = fscal*dy21;
1047             tz               = fscal*dz21;
1048
1049             /* Update vectorial force */
1050             fix2            += tx;
1051             fiy2            += ty;
1052             fiz2            += tz;
1053             f[j_coord_offset+DIM*1+XX] -= tx;
1054             f[j_coord_offset+DIM*1+YY] -= ty;
1055             f[j_coord_offset+DIM*1+ZZ] -= tz;
1056
1057             }
1058
1059             /**************************
1060              * CALCULATE INTERACTIONS *
1061              **************************/
1062
1063             if (rsq22<rcutoff2)
1064             {
1065
1066             /* REACTION-FIELD ELECTROSTATICS */
1067             felec            = qq22*(rinv22*rinvsq22-krf2);
1068
1069             fscal            = felec;
1070
1071             /* Calculate temporary vectorial force */
1072             tx               = fscal*dx22;
1073             ty               = fscal*dy22;
1074             tz               = fscal*dz22;
1075
1076             /* Update vectorial force */
1077             fix2            += tx;
1078             fiy2            += ty;
1079             fiz2            += tz;
1080             f[j_coord_offset+DIM*2+XX] -= tx;
1081             f[j_coord_offset+DIM*2+YY] -= ty;
1082             f[j_coord_offset+DIM*2+ZZ] -= tz;
1083
1084             }
1085
1086             /**************************
1087              * CALCULATE INTERACTIONS *
1088              **************************/
1089
1090             if (rsq23<rcutoff2)
1091             {
1092
1093             /* REACTION-FIELD ELECTROSTATICS */
1094             felec            = qq23*(rinv23*rinvsq23-krf2);
1095
1096             fscal            = felec;
1097
1098             /* Calculate temporary vectorial force */
1099             tx               = fscal*dx23;
1100             ty               = fscal*dy23;
1101             tz               = fscal*dz23;
1102
1103             /* Update vectorial force */
1104             fix2            += tx;
1105             fiy2            += ty;
1106             fiz2            += tz;
1107             f[j_coord_offset+DIM*3+XX] -= tx;
1108             f[j_coord_offset+DIM*3+YY] -= ty;
1109             f[j_coord_offset+DIM*3+ZZ] -= tz;
1110
1111             }
1112
1113             /**************************
1114              * CALCULATE INTERACTIONS *
1115              **************************/
1116
1117             if (rsq31<rcutoff2)
1118             {
1119
1120             /* REACTION-FIELD ELECTROSTATICS */
1121             felec            = qq31*(rinv31*rinvsq31-krf2);
1122
1123             fscal            = felec;
1124
1125             /* Calculate temporary vectorial force */
1126             tx               = fscal*dx31;
1127             ty               = fscal*dy31;
1128             tz               = fscal*dz31;
1129
1130             /* Update vectorial force */
1131             fix3            += tx;
1132             fiy3            += ty;
1133             fiz3            += tz;
1134             f[j_coord_offset+DIM*1+XX] -= tx;
1135             f[j_coord_offset+DIM*1+YY] -= ty;
1136             f[j_coord_offset+DIM*1+ZZ] -= tz;
1137
1138             }
1139
1140             /**************************
1141              * CALCULATE INTERACTIONS *
1142              **************************/
1143
1144             if (rsq32<rcutoff2)
1145             {
1146
1147             /* REACTION-FIELD ELECTROSTATICS */
1148             felec            = qq32*(rinv32*rinvsq32-krf2);
1149
1150             fscal            = felec;
1151
1152             /* Calculate temporary vectorial force */
1153             tx               = fscal*dx32;
1154             ty               = fscal*dy32;
1155             tz               = fscal*dz32;
1156
1157             /* Update vectorial force */
1158             fix3            += tx;
1159             fiy3            += ty;
1160             fiz3            += tz;
1161             f[j_coord_offset+DIM*2+XX] -= tx;
1162             f[j_coord_offset+DIM*2+YY] -= ty;
1163             f[j_coord_offset+DIM*2+ZZ] -= tz;
1164
1165             }
1166
1167             /**************************
1168              * CALCULATE INTERACTIONS *
1169              **************************/
1170
1171             if (rsq33<rcutoff2)
1172             {
1173
1174             /* REACTION-FIELD ELECTROSTATICS */
1175             felec            = qq33*(rinv33*rinvsq33-krf2);
1176
1177             fscal            = felec;
1178
1179             /* Calculate temporary vectorial force */
1180             tx               = fscal*dx33;
1181             ty               = fscal*dy33;
1182             tz               = fscal*dz33;
1183
1184             /* Update vectorial force */
1185             fix3            += tx;
1186             fiy3            += ty;
1187             fiz3            += tz;
1188             f[j_coord_offset+DIM*3+XX] -= tx;
1189             f[j_coord_offset+DIM*3+YY] -= ty;
1190             f[j_coord_offset+DIM*3+ZZ] -= tz;
1191
1192             }
1193
1194             /* Inner loop uses 281 flops */
1195         }
1196         /* End of innermost loop */
1197
1198         tx = ty = tz = 0;
1199         f[i_coord_offset+DIM*0+XX] += fix0;
1200         f[i_coord_offset+DIM*0+YY] += fiy0;
1201         f[i_coord_offset+DIM*0+ZZ] += fiz0;
1202         tx                         += fix0;
1203         ty                         += fiy0;
1204         tz                         += fiz0;
1205         f[i_coord_offset+DIM*1+XX] += fix1;
1206         f[i_coord_offset+DIM*1+YY] += fiy1;
1207         f[i_coord_offset+DIM*1+ZZ] += fiz1;
1208         tx                         += fix1;
1209         ty                         += fiy1;
1210         tz                         += fiz1;
1211         f[i_coord_offset+DIM*2+XX] += fix2;
1212         f[i_coord_offset+DIM*2+YY] += fiy2;
1213         f[i_coord_offset+DIM*2+ZZ] += fiz2;
1214         tx                         += fix2;
1215         ty                         += fiy2;
1216         tz                         += fiz2;
1217         f[i_coord_offset+DIM*3+XX] += fix3;
1218         f[i_coord_offset+DIM*3+YY] += fiy3;
1219         f[i_coord_offset+DIM*3+ZZ] += fiz3;
1220         tx                         += fix3;
1221         ty                         += fiy3;
1222         tz                         += fiz3;
1223         fshift[i_shift_offset+XX]  += tx;
1224         fshift[i_shift_offset+YY]  += ty;
1225         fshift[i_shift_offset+ZZ]  += tz;
1226
1227         /* Increment number of inner iterations */
1228         inneriter                  += j_index_end - j_index_start;
1229
1230         /* Outer loop uses 39 flops */
1231     }
1232
1233     /* Increment number of outer iterations */
1234     outeriter        += nri;
1235
1236     /* Update outer/inner flops */
1237
1238     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*39 + inneriter*281);
1239 }