src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecCSTab_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_ElecCSTab_VdwCSTab_GeomW4W4_VF_c
  35  * Electrostatics interaction: CubicSplineTable
  36  * VdW interaction:            CubicSplineTable
  37  * Geometry:                   Water4-Water4
  38  * Calculate force/pot:        PotentialAndForce
  39  */
  40 void
  41 nb_kernel_ElecCSTab_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     nvdwtype         = fr->ntype;
 106     vdwparam         = fr->nbfp;
 107     vdwtype          = mdatoms->typeA;
 108
 109     vftab            = kernel_data->table_elec_vdw->data;
 110     vftabscale       = kernel_data->table_elec_vdw->scale;
 111
 112     /* Setup water-specific parameters */
 113     inr              = nlist->iinr[0];
 114     iq1              = facel*charge[inr+1];
 115     iq2              = facel*charge[inr+2];
 116     iq3              = facel*charge[inr+3];
 117     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 118
 119     jq1              = charge[inr+1];
 120     jq2              = charge[inr+2];
 121     jq3              = charge[inr+3];
 122     vdwjidx0         = 2*vdwtype[inr+0];
 123     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 124     c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 125     qq11             = iq1*jq1;
 126     qq12             = iq1*jq2;
 127     qq13             = iq1*jq3;
 128     qq21             = iq2*jq1;
 129     qq22             = iq2*jq2;
 130     qq23             = iq2*jq3;
 131     qq31             = iq3*jq1;
 132     qq32             = iq3*jq2;
 133     qq33             = iq3*jq3;
 134
 135     outeriter        = 0;
 136     inneriter        = 0;
 137
 138     /* Start outer loop over neighborlists */
 139     for(iidx=0; iidx<nri; iidx++)
 140     {
 141         /* Load shift vector for this list */
 142         i_shift_offset   = DIM*shiftidx[iidx];
 143         shX              = shiftvec[i_shift_offset+XX];
 144         shY              = shiftvec[i_shift_offset+YY];
 145         shZ              = shiftvec[i_shift_offset+ZZ];
 146
 147         /* Load limits for loop over neighbors */
 148         j_index_start    = jindex[iidx];
 149         j_index_end      = jindex[iidx+1];
 150
 151         /* Get outer coordinate index */
 152         inr              = iinr[iidx];
 153         i_coord_offset   = DIM*inr;
 154
 155         /* Load i particle coords and add shift vector */
 156         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 157         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 158         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 159         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 160         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 161         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 162         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 163         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 164         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 165         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 166         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 167         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 168
 169         fix0             = 0.0;
 170         fiy0             = 0.0;
 171         fiz0             = 0.0;
 172         fix1             = 0.0;
 173         fiy1             = 0.0;
 174         fiz1             = 0.0;
 175         fix2             = 0.0;
 176         fiy2             = 0.0;
 177         fiz2             = 0.0;
 178         fix3             = 0.0;
 179         fiy3             = 0.0;
 180         fiz3             = 0.0;
 181
 182         /* Reset potential sums */
 183         velecsum         = 0.0;
 184         vvdwsum          = 0.0;
 185
 186         /* Start inner kernel loop */
 187         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 188         {
 189             /* Get j neighbor index, and coordinate index */
 190             jnr              = jjnr[jidx];
 191             j_coord_offset   = DIM*jnr;
 192
 193             /* load j atom coordinates */
 194             jx0              = x[j_coord_offset+DIM*0+XX];
 195             jy0              = x[j_coord_offset+DIM*0+YY];
 196             jz0              = x[j_coord_offset+DIM*0+ZZ];
 197             jx1              = x[j_coord_offset+DIM*1+XX];
 198             jy1              = x[j_coord_offset+DIM*1+YY];
 199             jz1              = x[j_coord_offset+DIM*1+ZZ];
 200             jx2              = x[j_coord_offset+DIM*2+XX];
 201             jy2              = x[j_coord_offset+DIM*2+YY];
 202             jz2              = x[j_coord_offset+DIM*2+ZZ];
 203             jx3              = x[j_coord_offset+DIM*3+XX];
 204             jy3              = x[j_coord_offset+DIM*3+YY];
 205             jz3              = x[j_coord_offset+DIM*3+ZZ];
 206
 207             /* Calculate displacement vector */
 208             dx00             = ix0 - jx0;
 209             dy00             = iy0 - jy0;
 210             dz00             = iz0 - jz0;
 211             dx11             = ix1 - jx1;
 212             dy11             = iy1 - jy1;
 213             dz11             = iz1 - jz1;
 214             dx12             = ix1 - jx2;
 215             dy12             = iy1 - jy2;
 216             dz12             = iz1 - jz2;
 217             dx13             = ix1 - jx3;
 218             dy13             = iy1 - jy3;
 219             dz13             = iz1 - jz3;
 220             dx21             = ix2 - jx1;
 221             dy21             = iy2 - jy1;
 222             dz21             = iz2 - jz1;
 223             dx22             = ix2 - jx2;
 224             dy22             = iy2 - jy2;
 225             dz22             = iz2 - jz2;
 226             dx23             = ix2 - jx3;
 227             dy23             = iy2 - jy3;
 228             dz23             = iz2 - jz3;
 229             dx31             = ix3 - jx1;
 230             dy31             = iy3 - jy1;
 231             dz31             = iz3 - jz1;
 232             dx32             = ix3 - jx2;
 233             dy32             = iy3 - jy2;
 234             dz32             = iz3 - jz2;
 235             dx33             = ix3 - jx3;
 236             dy33             = iy3 - jy3;
 237             dz33             = iz3 - jz3;
 238
 239             /* Calculate squared distance and things based on it */
 240             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 241             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 242             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 243             rsq13            = dx13*dx13+dy13*dy13+dz13*dz13;
 244             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 245             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 246             rsq23            = dx23*dx23+dy23*dy23+dz23*dz23;
 247             rsq31            = dx31*dx31+dy31*dy31+dz31*dz31;
 248             rsq32            = dx32*dx32+dy32*dy32+dz32*dz32;
 249             rsq33            = dx33*dx33+dy33*dy33+dz33*dz33;
 250
 251             rinv00           = gmx_invsqrt(rsq00);
 252             rinv11           = gmx_invsqrt(rsq11);
 253             rinv12           = gmx_invsqrt(rsq12);
 254             rinv13           = gmx_invsqrt(rsq13);
 255             rinv21           = gmx_invsqrt(rsq21);
 256             rinv22           = gmx_invsqrt(rsq22);
 257             rinv23           = gmx_invsqrt(rsq23);
 258             rinv31           = gmx_invsqrt(rsq31);
 259             rinv32           = gmx_invsqrt(rsq32);
 260             rinv33           = gmx_invsqrt(rsq33);
 261
 262             /**************************
 263              * CALCULATE INTERACTIONS *
 264              **************************/
 265
 266             r00              = rsq00*rinv00;
 267
 268             /* Calculate table index by multiplying r with table scale and truncate to integer */
 269             rt               = r00*vftabscale;
 270             vfitab           = rt;
 271             vfeps            = rt-vfitab;
 272             vfitab           = 3*4*vfitab;
 273
 274             /* CUBIC SPLINE TABLE DISPERSION */
 275             vfitab          += 4;
 276             Y                = vftab[vfitab];
 277             F                = vftab[vfitab+1];
 278             Geps             = vfeps*vftab[vfitab+2];
 279             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 280             Fp               = F+Geps+Heps2;
 281             VV               = Y+vfeps*Fp;
 282             vvdw6            = c6_00*VV;
 283             FF               = Fp+Geps+2.0*Heps2;
 284             fvdw6            = c6_00*FF;
 285
 286             /* CUBIC SPLINE TABLE REPULSION */
 287             Y                = vftab[vfitab+4];
 288             F                = vftab[vfitab+5];
 289             Geps             = vfeps*vftab[vfitab+6];
 290             Heps2            = vfeps*vfeps*vftab[vfitab+7];
 291             Fp               = F+Geps+Heps2;
 292             VV               = Y+vfeps*Fp;
 293             vvdw12           = c12_00*VV;
 294             FF               = Fp+Geps+2.0*Heps2;
 295             fvdw12           = c12_00*FF;
 296             vvdw             = vvdw12+vvdw6;
 297             fvdw             = -(fvdw6+fvdw12)*vftabscale*rinv00;
 298
 299             /* Update potential sums from outer loop */
 300             vvdwsum         += vvdw;
 301
 302             fscal            = fvdw;
 303
 304             /* Calculate temporary vectorial force */
 305             tx               = fscal*dx00;
 306             ty               = fscal*dy00;
 307             tz               = fscal*dz00;
 308
 309             /* Update vectorial force */
 310             fix0            += tx;
 311             fiy0            += ty;
 312             fiz0            += tz;
 313             f[j_coord_offset+DIM*0+XX] -= tx;
 314             f[j_coord_offset+DIM*0+YY] -= ty;
 315             f[j_coord_offset+DIM*0+ZZ] -= tz;
 316
 317             /**************************
 318              * CALCULATE INTERACTIONS *
 319              **************************/
 320
 321             r11              = rsq11*rinv11;
 322
 323             /* Calculate table index by multiplying r with table scale and truncate to integer */
 324             rt               = r11*vftabscale;
 325             vfitab           = rt;
 326             vfeps            = rt-vfitab;
 327             vfitab           = 3*4*vfitab;
 328
 329             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 330             Y                = vftab[vfitab];
 331             F                = vftab[vfitab+1];
 332             Geps             = vfeps*vftab[vfitab+2];
 333             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 334             Fp               = F+Geps+Heps2;
 335             VV               = Y+vfeps*Fp;
 336             velec            = qq11*VV;
 337             FF               = Fp+Geps+2.0*Heps2;
 338             felec            = -qq11*FF*vftabscale*rinv11;
 339
 340             /* Update potential sums from outer loop */
 341             velecsum        += velec;
 342
 343             fscal            = felec;
 344
 345             /* Calculate temporary vectorial force */
 346             tx               = fscal*dx11;
 347             ty               = fscal*dy11;
 348             tz               = fscal*dz11;
 349
 350             /* Update vectorial force */
 351             fix1            += tx;
 352             fiy1            += ty;
 353             fiz1            += tz;
 354             f[j_coord_offset+DIM*1+XX] -= tx;
 355             f[j_coord_offset+DIM*1+YY] -= ty;
 356             f[j_coord_offset+DIM*1+ZZ] -= tz;
 357
 358             /**************************
 359              * CALCULATE INTERACTIONS *
 360              **************************/
 361
 362             r12              = rsq12*rinv12;
 363
 364             /* Calculate table index by multiplying r with table scale and truncate to integer */
 365             rt               = r12*vftabscale;
 366             vfitab           = rt;
 367             vfeps            = rt-vfitab;
 368             vfitab           = 3*4*vfitab;
 369
 370             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 371             Y                = vftab[vfitab];
 372             F                = vftab[vfitab+1];
 373             Geps             = vfeps*vftab[vfitab+2];
 374             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 375             Fp               = F+Geps+Heps2;
 376             VV               = Y+vfeps*Fp;
 377             velec            = qq12*VV;
 378             FF               = Fp+Geps+2.0*Heps2;
 379             felec            = -qq12*FF*vftabscale*rinv12;
 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              * CALCULATE INTERACTIONS *
 401              **************************/
 402
 403             r13              = rsq13*rinv13;
 404
 405             /* Calculate table index by multiplying r with table scale and truncate to integer */
 406             rt               = r13*vftabscale;
 407             vfitab           = rt;
 408             vfeps            = rt-vfitab;
 409             vfitab           = 3*4*vfitab;
 410
 411             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 412             Y                = vftab[vfitab];
 413             F                = vftab[vfitab+1];
 414             Geps             = vfeps*vftab[vfitab+2];
 415             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 416             Fp               = F+Geps+Heps2;
 417             VV               = Y+vfeps*Fp;
 418             velec            = qq13*VV;
 419             FF               = Fp+Geps+2.0*Heps2;
 420             felec            = -qq13*FF*vftabscale*rinv13;
 421
 422             /* Update potential sums from outer loop */
 423             velecsum        += velec;
 424
 425             fscal            = felec;
 426
 427             /* Calculate temporary vectorial force */
 428             tx               = fscal*dx13;
 429             ty               = fscal*dy13;
 430             tz               = fscal*dz13;
 431
 432             /* Update vectorial force */
 433             fix1            += tx;
 434             fiy1            += ty;
 435             fiz1            += tz;
 436             f[j_coord_offset+DIM*3+XX] -= tx;
 437             f[j_coord_offset+DIM*3+YY] -= ty;
 438             f[j_coord_offset+DIM*3+ZZ] -= tz;
 439
 440             /**************************
 441              * CALCULATE INTERACTIONS *
 442              **************************/
 443
 444             r21              = rsq21*rinv21;
 445
 446             /* Calculate table index by multiplying r with table scale and truncate to integer */
 447             rt               = r21*vftabscale;
 448             vfitab           = rt;
 449             vfeps            = rt-vfitab;
 450             vfitab           = 3*4*vfitab;
 451
 452             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 453             Y                = vftab[vfitab];
 454             F                = vftab[vfitab+1];
 455             Geps             = vfeps*vftab[vfitab+2];
 456             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 457             Fp               = F+Geps+Heps2;
 458             VV               = Y+vfeps*Fp;
 459             velec            = qq21*VV;
 460             FF               = Fp+Geps+2.0*Heps2;
 461             felec            = -qq21*FF*vftabscale*rinv21;
 462
 463             /* Update potential sums from outer loop */
 464             velecsum        += velec;
 465
 466             fscal            = felec;
 467
 468             /* Calculate temporary vectorial force */
 469             tx               = fscal*dx21;
 470             ty               = fscal*dy21;
 471             tz               = fscal*dz21;
 472
 473             /* Update vectorial force */
 474             fix2            += tx;
 475             fiy2            += ty;
 476             fiz2            += tz;
 477             f[j_coord_offset+DIM*1+XX] -= tx;
 478             f[j_coord_offset+DIM*1+YY] -= ty;
 479             f[j_coord_offset+DIM*1+ZZ] -= tz;
 480
 481             /**************************
 482              * CALCULATE INTERACTIONS *
 483              **************************/
 484
 485             r22              = rsq22*rinv22;
 486
 487             /* Calculate table index by multiplying r with table scale and truncate to integer */
 488             rt               = r22*vftabscale;
 489             vfitab           = rt;
 490             vfeps            = rt-vfitab;
 491             vfitab           = 3*4*vfitab;
 492
 493             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 494             Y                = vftab[vfitab];
 495             F                = vftab[vfitab+1];
 496             Geps             = vfeps*vftab[vfitab+2];
 497             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 498             Fp               = F+Geps+Heps2;
 499             VV               = Y+vfeps*Fp;
 500             velec            = qq22*VV;
 501             FF               = Fp+Geps+2.0*Heps2;
 502             felec            = -qq22*FF*vftabscale*rinv22;
 503
 504             /* Update potential sums from outer loop */
 505             velecsum        += velec;
 506
 507             fscal            = felec;
 508
 509             /* Calculate temporary vectorial force */
 510             tx               = fscal*dx22;
 511             ty               = fscal*dy22;
 512             tz               = fscal*dz22;
 513
 514             /* Update vectorial force */
 515             fix2            += tx;
 516             fiy2            += ty;
 517             fiz2            += tz;
 518             f[j_coord_offset+DIM*2+XX] -= tx;
 519             f[j_coord_offset+DIM*2+YY] -= ty;
 520             f[j_coord_offset+DIM*2+ZZ] -= tz;
 521
 522             /**************************
 523              * CALCULATE INTERACTIONS *
 524              **************************/
 525
 526             r23              = rsq23*rinv23;
 527
 528             /* Calculate table index by multiplying r with table scale and truncate to integer */
 529             rt               = r23*vftabscale;
 530             vfitab           = rt;
 531             vfeps            = rt-vfitab;
 532             vfitab           = 3*4*vfitab;
 533
 534             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 535             Y                = vftab[vfitab];
 536             F                = vftab[vfitab+1];
 537             Geps             = vfeps*vftab[vfitab+2];
 538             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 539             Fp               = F+Geps+Heps2;
 540             VV               = Y+vfeps*Fp;
 541             velec            = qq23*VV;
 542             FF               = Fp+Geps+2.0*Heps2;
 543             felec            = -qq23*FF*vftabscale*rinv23;
 544
 545             /* Update potential sums from outer loop */
 546             velecsum        += velec;
 547
 548             fscal            = felec;
 549
 550             /* Calculate temporary vectorial force */
 551             tx               = fscal*dx23;
 552             ty               = fscal*dy23;
 553             tz               = fscal*dz23;
 554
 555             /* Update vectorial force */
 556             fix2            += tx;
 557             fiy2            += ty;
 558             fiz2            += tz;
 559             f[j_coord_offset+DIM*3+XX] -= tx;
 560             f[j_coord_offset+DIM*3+YY] -= ty;
 561             f[j_coord_offset+DIM*3+ZZ] -= tz;
 562
 563             /**************************
 564              * CALCULATE INTERACTIONS *
 565              **************************/
 566
 567             r31              = rsq31*rinv31;
 568
 569             /* Calculate table index by multiplying r with table scale and truncate to integer */
 570             rt               = r31*vftabscale;
 571             vfitab           = rt;
 572             vfeps            = rt-vfitab;
 573             vfitab           = 3*4*vfitab;
 574
 575             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 576             Y                = vftab[vfitab];
 577             F                = vftab[vfitab+1];
 578             Geps             = vfeps*vftab[vfitab+2];
 579             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 580             Fp               = F+Geps+Heps2;
 581             VV               = Y+vfeps*Fp;
 582             velec            = qq31*VV;
 583             FF               = Fp+Geps+2.0*Heps2;
 584             felec            = -qq31*FF*vftabscale*rinv31;
 585
 586             /* Update potential sums from outer loop */
 587             velecsum        += velec;
 588
 589             fscal            = felec;
 590
 591             /* Calculate temporary vectorial force */
 592             tx               = fscal*dx31;
 593             ty               = fscal*dy31;
 594             tz               = fscal*dz31;
 595
 596             /* Update vectorial force */
 597             fix3            += tx;
 598             fiy3            += ty;
 599             fiz3            += tz;
 600             f[j_coord_offset+DIM*1+XX] -= tx;
 601             f[j_coord_offset+DIM*1+YY] -= ty;
 602             f[j_coord_offset+DIM*1+ZZ] -= tz;
 603
 604             /**************************
 605              * CALCULATE INTERACTIONS *
 606              **************************/
 607
 608             r32              = rsq32*rinv32;
 609
 610             /* Calculate table index by multiplying r with table scale and truncate to integer */
 611             rt               = r32*vftabscale;
 612             vfitab           = rt;
 613             vfeps            = rt-vfitab;
 614             vfitab           = 3*4*vfitab;
 615
 616             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 617             Y                = vftab[vfitab];
 618             F                = vftab[vfitab+1];
 619             Geps             = vfeps*vftab[vfitab+2];
 620             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 621             Fp               = F+Geps+Heps2;
 622             VV               = Y+vfeps*Fp;
 623             velec            = qq32*VV;
 624             FF               = Fp+Geps+2.0*Heps2;
 625             felec            = -qq32*FF*vftabscale*rinv32;
 626
 627             /* Update potential sums from outer loop */
 628             velecsum        += velec;
 629
 630             fscal            = felec;
 631
 632             /* Calculate temporary vectorial force */
 633             tx               = fscal*dx32;
 634             ty               = fscal*dy32;
 635             tz               = fscal*dz32;
 636
 637             /* Update vectorial force */
 638             fix3            += tx;
 639             fiy3            += ty;
 640             fiz3            += tz;
 641             f[j_coord_offset+DIM*2+XX] -= tx;
 642             f[j_coord_offset+DIM*2+YY] -= ty;
 643             f[j_coord_offset+DIM*2+ZZ] -= tz;
 644
 645             /**************************
 646              * CALCULATE INTERACTIONS *
 647              **************************/
 648
 649             r33              = rsq33*rinv33;
 650
 651             /* Calculate table index by multiplying r with table scale and truncate to integer */
 652             rt               = r33*vftabscale;
 653             vfitab           = rt;
 654             vfeps            = rt-vfitab;
 655             vfitab           = 3*4*vfitab;
 656
 657             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 658             Y                = vftab[vfitab];
 659             F                = vftab[vfitab+1];
 660             Geps             = vfeps*vftab[vfitab+2];
 661             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 662             Fp               = F+Geps+Heps2;
 663             VV               = Y+vfeps*Fp;
 664             velec            = qq33*VV;
 665             FF               = Fp+Geps+2.0*Heps2;
 666             felec            = -qq33*FF*vftabscale*rinv33;
 667
 668             /* Update potential sums from outer loop */
 669             velecsum        += velec;
 670
 671             fscal            = felec;
 672
 673             /* Calculate temporary vectorial force */
 674             tx               = fscal*dx33;
 675             ty               = fscal*dy33;
 676             tz               = fscal*dz33;
 677
 678             /* Update vectorial force */
 679             fix3            += tx;
 680             fiy3            += ty;
 681             fiz3            += tz;
 682             f[j_coord_offset+DIM*3+XX] -= tx;
 683             f[j_coord_offset+DIM*3+YY] -= ty;
 684             f[j_coord_offset+DIM*3+ZZ] -= tz;
 685
 686             /* Inner loop uses 424 flops */
 687         }
 688         /* End of innermost loop */
 689
 690         tx = ty = tz = 0;
 691         f[i_coord_offset+DIM*0+XX] += fix0;
 692         f[i_coord_offset+DIM*0+YY] += fiy0;
 693         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 694         tx                         += fix0;
 695         ty                         += fiy0;
 696         tz                         += fiz0;
 697         f[i_coord_offset+DIM*1+XX] += fix1;
 698         f[i_coord_offset+DIM*1+YY] += fiy1;
 699         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 700         tx                         += fix1;
 701         ty                         += fiy1;
 702         tz                         += fiz1;
 703         f[i_coord_offset+DIM*2+XX] += fix2;
 704         f[i_coord_offset+DIM*2+YY] += fiy2;
 705         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 706         tx                         += fix2;
 707         ty                         += fiy2;
 708         tz                         += fiz2;
 709         f[i_coord_offset+DIM*3+XX] += fix3;
 710         f[i_coord_offset+DIM*3+YY] += fiy3;
 711         f[i_coord_offset+DIM*3+ZZ] += fiz3;
 712         tx                         += fix3;
 713         ty                         += fiy3;
 714         tz                         += fiz3;
 715         fshift[i_shift_offset+XX]  += tx;
 716         fshift[i_shift_offset+YY]  += ty;
 717         fshift[i_shift_offset+ZZ]  += tz;
 718
 719         ggid                        = gid[iidx];
 720         /* Update potential energies */
 721         kernel_data->energygrp_elec[ggid] += velecsum;
 722         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 723
 724         /* Increment number of inner iterations */
 725         inneriter                  += j_index_end - j_index_start;
 726
 727         /* Outer loop uses 41 flops */
 728     }
 729
 730     /* Increment number of outer iterations */
 731     outeriter        += nri;
 732
 733     /* Update outer/inner flops */
 734
 735     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*41 + inneriter*424);
 736 }
 737 /*
 738  * Gromacs nonbonded kernel:   nb_kernel_ElecCSTab_VdwCSTab_GeomW4W4_F_c
 739  * Electrostatics interaction: CubicSplineTable
 740  * VdW interaction:            CubicSplineTable
 741  * Geometry:                   Water4-Water4
 742  * Calculate force/pot:        Force
 743  */
 744 void
 745 nb_kernel_ElecCSTab_VdwCSTab_GeomW4W4_F_c
 746                     (t_nblist * gmx_restrict                nlist,
 747                      rvec * gmx_restrict                    xx,
 748                      rvec * gmx_restrict                    ff,
 749                      t_forcerec * gmx_restrict              fr,
 750                      t_mdatoms * gmx_restrict               mdatoms,
 751                      nb_kernel_data_t * gmx_restrict        kernel_data,
 752                      t_nrnb * gmx_restrict                  nrnb)
 753 {
 754     int              i_shift_offset,i_coord_offset,j_coord_offset;
 755     int              j_index_start,j_index_end;
 756     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 757     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 758     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 759     real             *shiftvec,*fshift,*x,*f;
 760     int              vdwioffset0;
 761     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 762     int              vdwioffset1;
 763     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 764     int              vdwioffset2;
 765     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 766     int              vdwioffset3;
 767     real             ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 768     int              vdwjidx0;
 769     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 770     int              vdwjidx1;
 771     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
 772     int              vdwjidx2;
 773     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
 774     int              vdwjidx3;
 775     real             jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
 776     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 777     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
 778     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
 779     real             dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13,cexp1_13,cexp2_13;
 780     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
 781     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
 782     real             dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23,cexp1_23,cexp2_23;
 783     real             dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31,cexp1_31,cexp2_31;
 784     real             dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32,cexp1_32,cexp2_32;
 785     real             dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33,cexp1_33,cexp2_33;
 786     real             velec,felec,velecsum,facel,crf,krf,krf2;
 787     real             *charge;
 788     int              nvdwtype;
 789     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 790     int              *vdwtype;
 791     real             *vdwparam;
 792     int              vfitab;
 793     real             rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF;
 794     real             *vftab;
 795
 796     x                = xx[0];
 797     f                = ff[0];
 798
 799     nri              = nlist->nri;
 800     iinr             = nlist->iinr;
 801     jindex           = nlist->jindex;
 802     jjnr             = nlist->jjnr;
 803     shiftidx         = nlist->shift;
 804     gid              = nlist->gid;
 805     shiftvec         = fr->shift_vec[0];
 806     fshift           = fr->fshift[0];
 807     facel            = fr->epsfac;
 808     charge           = mdatoms->chargeA;
 809     nvdwtype         = fr->ntype;
 810     vdwparam         = fr->nbfp;
 811     vdwtype          = mdatoms->typeA;
 812
 813     vftab            = kernel_data->table_elec_vdw->data;
 814     vftabscale       = kernel_data->table_elec_vdw->scale;
 815
 816     /* Setup water-specific parameters */
 817     inr              = nlist->iinr[0];
 818     iq1              = facel*charge[inr+1];
 819     iq2              = facel*charge[inr+2];
 820     iq3              = facel*charge[inr+3];
 821     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 822
 823     jq1              = charge[inr+1];
 824     jq2              = charge[inr+2];
 825     jq3              = charge[inr+3];
 826     vdwjidx0         = 2*vdwtype[inr+0];
 827     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 828     c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 829     qq11             = iq1*jq1;
 830     qq12             = iq1*jq2;
 831     qq13             = iq1*jq3;
 832     qq21             = iq2*jq1;
 833     qq22             = iq2*jq2;
 834     qq23             = iq2*jq3;
 835     qq31             = iq3*jq1;
 836     qq32             = iq3*jq2;
 837     qq33             = iq3*jq3;
 838
 839     outeriter        = 0;
 840     inneriter        = 0;
 841
 842     /* Start outer loop over neighborlists */
 843     for(iidx=0; iidx<nri; iidx++)
 844     {
 845         /* Load shift vector for this list */
 846         i_shift_offset   = DIM*shiftidx[iidx];
 847         shX              = shiftvec[i_shift_offset+XX];
 848         shY              = shiftvec[i_shift_offset+YY];
 849         shZ              = shiftvec[i_shift_offset+ZZ];
 850
 851         /* Load limits for loop over neighbors */
 852         j_index_start    = jindex[iidx];
 853         j_index_end      = jindex[iidx+1];
 854
 855         /* Get outer coordinate index */
 856         inr              = iinr[iidx];
 857         i_coord_offset   = DIM*inr;
 858
 859         /* Load i particle coords and add shift vector */
 860         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 861         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 862         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 863         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 864         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 865         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 866         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 867         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 868         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 869         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 870         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 871         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 872
 873         fix0             = 0.0;
 874         fiy0             = 0.0;
 875         fiz0             = 0.0;
 876         fix1             = 0.0;
 877         fiy1             = 0.0;
 878         fiz1             = 0.0;
 879         fix2             = 0.0;
 880         fiy2             = 0.0;
 881         fiz2             = 0.0;
 882         fix3             = 0.0;
 883         fiy3             = 0.0;
 884         fiz3             = 0.0;
 885
 886         /* Start inner kernel loop */
 887         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 888         {
 889             /* Get j neighbor index, and coordinate index */
 890             jnr              = jjnr[jidx];
 891             j_coord_offset   = DIM*jnr;
 892
 893             /* load j atom coordinates */
 894             jx0              = x[j_coord_offset+DIM*0+XX];
 895             jy0              = x[j_coord_offset+DIM*0+YY];
 896             jz0              = x[j_coord_offset+DIM*0+ZZ];
 897             jx1              = x[j_coord_offset+DIM*1+XX];
 898             jy1              = x[j_coord_offset+DIM*1+YY];
 899             jz1              = x[j_coord_offset+DIM*1+ZZ];
 900             jx2              = x[j_coord_offset+DIM*2+XX];
 901             jy2              = x[j_coord_offset+DIM*2+YY];
 902             jz2              = x[j_coord_offset+DIM*2+ZZ];
 903             jx3              = x[j_coord_offset+DIM*3+XX];
 904             jy3              = x[j_coord_offset+DIM*3+YY];
 905             jz3              = x[j_coord_offset+DIM*3+ZZ];
 906
 907             /* Calculate displacement vector */
 908             dx00             = ix0 - jx0;
 909             dy00             = iy0 - jy0;
 910             dz00             = iz0 - jz0;
 911             dx11             = ix1 - jx1;
 912             dy11             = iy1 - jy1;
 913             dz11             = iz1 - jz1;
 914             dx12             = ix1 - jx2;
 915             dy12             = iy1 - jy2;
 916             dz12             = iz1 - jz2;
 917             dx13             = ix1 - jx3;
 918             dy13             = iy1 - jy3;
 919             dz13             = iz1 - jz3;
 920             dx21             = ix2 - jx1;
 921             dy21             = iy2 - jy1;
 922             dz21             = iz2 - jz1;
 923             dx22             = ix2 - jx2;
 924             dy22             = iy2 - jy2;
 925             dz22             = iz2 - jz2;
 926             dx23             = ix2 - jx3;
 927             dy23             = iy2 - jy3;
 928             dz23             = iz2 - jz3;
 929             dx31             = ix3 - jx1;
 930             dy31             = iy3 - jy1;
 931             dz31             = iz3 - jz1;
 932             dx32             = ix3 - jx2;
 933             dy32             = iy3 - jy2;
 934             dz32             = iz3 - jz2;
 935             dx33             = ix3 - jx3;
 936             dy33             = iy3 - jy3;
 937             dz33             = iz3 - jz3;
 938
 939             /* Calculate squared distance and things based on it */
 940             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 941             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 942             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 943             rsq13            = dx13*dx13+dy13*dy13+dz13*dz13;
 944             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 945             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 946             rsq23            = dx23*dx23+dy23*dy23+dz23*dz23;
 947             rsq31            = dx31*dx31+dy31*dy31+dz31*dz31;
 948             rsq32            = dx32*dx32+dy32*dy32+dz32*dz32;
 949             rsq33            = dx33*dx33+dy33*dy33+dz33*dz33;
 950
 951             rinv00           = gmx_invsqrt(rsq00);
 952             rinv11           = gmx_invsqrt(rsq11);
 953             rinv12           = gmx_invsqrt(rsq12);
 954             rinv13           = gmx_invsqrt(rsq13);
 955             rinv21           = gmx_invsqrt(rsq21);
 956             rinv22           = gmx_invsqrt(rsq22);
 957             rinv23           = gmx_invsqrt(rsq23);
 958             rinv31           = gmx_invsqrt(rsq31);
 959             rinv32           = gmx_invsqrt(rsq32);
 960             rinv33           = gmx_invsqrt(rsq33);
 961
 962             /**************************
 963              * CALCULATE INTERACTIONS *
 964              **************************/
 965
 966             r00              = rsq00*rinv00;
 967
 968             /* Calculate table index by multiplying r with table scale and truncate to integer */
 969             rt               = r00*vftabscale;
 970             vfitab           = rt;
 971             vfeps            = rt-vfitab;
 972             vfitab           = 3*4*vfitab;
 973
 974             /* CUBIC SPLINE TABLE DISPERSION */
 975             vfitab          += 4;
 976             F                = vftab[vfitab+1];
 977             Geps             = vfeps*vftab[vfitab+2];
 978             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 979             Fp               = F+Geps+Heps2;
 980             FF               = Fp+Geps+2.0*Heps2;
 981             fvdw6            = c6_00*FF;
 982
 983             /* CUBIC SPLINE TABLE REPULSION */
 984             F                = vftab[vfitab+5];
 985             Geps             = vfeps*vftab[vfitab+6];
 986             Heps2            = vfeps*vfeps*vftab[vfitab+7];
 987             Fp               = F+Geps+Heps2;
 988             FF               = Fp+Geps+2.0*Heps2;
 989             fvdw12           = c12_00*FF;
 990             fvdw             = -(fvdw6+fvdw12)*vftabscale*rinv00;
 991
 992             fscal            = fvdw;
 993
 994             /* Calculate temporary vectorial force */
 995             tx               = fscal*dx00;
 996             ty               = fscal*dy00;
 997             tz               = fscal*dz00;
 998
 999             /* Update vectorial force */
1000             fix0            += tx;
1001             fiy0            += ty;
1002             fiz0            += tz;
1003             f[j_coord_offset+DIM*0+XX] -= tx;
1004             f[j_coord_offset+DIM*0+YY] -= ty;
1005             f[j_coord_offset+DIM*0+ZZ] -= tz;
1006
1007             /**************************
1008              * CALCULATE INTERACTIONS *
1009              **************************/
1010
1011             r11              = rsq11*rinv11;
1012
1013             /* Calculate table index by multiplying r with table scale and truncate to integer */
1014             rt               = r11*vftabscale;
1015             vfitab           = rt;
1016             vfeps            = rt-vfitab;
1017             vfitab           = 3*4*vfitab;
1018
1019             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1020             F                = vftab[vfitab+1];
1021             Geps             = vfeps*vftab[vfitab+2];
1022             Heps2            = vfeps*vfeps*vftab[vfitab+3];
1023             Fp               = F+Geps+Heps2;
1024             FF               = Fp+Geps+2.0*Heps2;
1025             felec            = -qq11*FF*vftabscale*rinv11;
1026
1027             fscal            = felec;
1028
1029             /* Calculate temporary vectorial force */
1030             tx               = fscal*dx11;
1031             ty               = fscal*dy11;
1032             tz               = fscal*dz11;
1033
1034             /* Update vectorial force */
1035             fix1            += tx;
1036             fiy1            += ty;
1037             fiz1            += tz;
1038             f[j_coord_offset+DIM*1+XX] -= tx;
1039             f[j_coord_offset+DIM*1+YY] -= ty;
1040             f[j_coord_offset+DIM*1+ZZ] -= tz;
1041
1042             /**************************
1043              * CALCULATE INTERACTIONS *
1044              **************************/
1045
1046             r12              = rsq12*rinv12;
1047
1048             /* Calculate table index by multiplying r with table scale and truncate to integer */
1049             rt               = r12*vftabscale;
1050             vfitab           = rt;
1051             vfeps            = rt-vfitab;
1052             vfitab           = 3*4*vfitab;
1053
1054             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1055             F                = vftab[vfitab+1];
1056             Geps             = vfeps*vftab[vfitab+2];
1057             Heps2            = vfeps*vfeps*vftab[vfitab+3];
1058             Fp               = F+Geps+Heps2;
1059             FF               = Fp+Geps+2.0*Heps2;
1060             felec            = -qq12*FF*vftabscale*rinv12;
1061
1062             fscal            = felec;
1063
1064             /* Calculate temporary vectorial force */
1065             tx               = fscal*dx12;
1066             ty               = fscal*dy12;
1067             tz               = fscal*dz12;
1068
1069             /* Update vectorial force */
1070             fix1            += tx;
1071             fiy1            += ty;
1072             fiz1            += tz;
1073             f[j_coord_offset+DIM*2+XX] -= tx;
1074             f[j_coord_offset+DIM*2+YY] -= ty;
1075             f[j_coord_offset+DIM*2+ZZ] -= tz;
1076
1077             /**************************
1078              * CALCULATE INTERACTIONS *
1079              **************************/
1080
1081             r13              = rsq13*rinv13;
1082
1083             /* Calculate table index by multiplying r with table scale and truncate to integer */
1084             rt               = r13*vftabscale;
1085             vfitab           = rt;
1086             vfeps            = rt-vfitab;
1087             vfitab           = 3*4*vfitab;
1088
1089             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1090             F                = vftab[vfitab+1];
1091             Geps             = vfeps*vftab[vfitab+2];
1092             Heps2            = vfeps*vfeps*vftab[vfitab+3];
1093             Fp               = F+Geps+Heps2;
1094             FF               = Fp+Geps+2.0*Heps2;
1095             felec            = -qq13*FF*vftabscale*rinv13;
1096
1097             fscal            = felec;
1098
1099             /* Calculate temporary vectorial force */
1100             tx               = fscal*dx13;
1101             ty               = fscal*dy13;
1102             tz               = fscal*dz13;
1103
1104             /* Update vectorial force */
1105             fix1            += tx;
1106             fiy1            += ty;
1107             fiz1            += tz;
1108             f[j_coord_offset+DIM*3+XX] -= tx;
1109             f[j_coord_offset+DIM*3+YY] -= ty;
1110             f[j_coord_offset+DIM*3+ZZ] -= tz;
1111
1112             /**************************
1113              * CALCULATE INTERACTIONS *
1114              **************************/
1115
1116             r21              = rsq21*rinv21;
1117
1118             /* Calculate table index by multiplying r with table scale and truncate to integer */
1119             rt               = r21*vftabscale;
1120             vfitab           = rt;
1121             vfeps            = rt-vfitab;
1122             vfitab           = 3*4*vfitab;
1123
1124             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1125             F                = vftab[vfitab+1];
1126             Geps             = vfeps*vftab[vfitab+2];
1127             Heps2            = vfeps*vfeps*vftab[vfitab+3];
1128             Fp               = F+Geps+Heps2;
1129             FF               = Fp+Geps+2.0*Heps2;
1130             felec            = -qq21*FF*vftabscale*rinv21;
1131
1132             fscal            = felec;
1133
1134             /* Calculate temporary vectorial force */
1135             tx               = fscal*dx21;
1136             ty               = fscal*dy21;
1137             tz               = fscal*dz21;
1138
1139             /* Update vectorial force */
1140             fix2            += tx;
1141             fiy2            += ty;
1142             fiz2            += tz;
1143             f[j_coord_offset+DIM*1+XX] -= tx;
1144             f[j_coord_offset+DIM*1+YY] -= ty;
1145             f[j_coord_offset+DIM*1+ZZ] -= tz;
1146
1147             /**************************
1148              * CALCULATE INTERACTIONS *
1149              **************************/
1150
1151             r22              = rsq22*rinv22;
1152
1153             /* Calculate table index by multiplying r with table scale and truncate to integer */
1154             rt               = r22*vftabscale;
1155             vfitab           = rt;
1156             vfeps            = rt-vfitab;
1157             vfitab           = 3*4*vfitab;
1158
1159             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1160             F                = vftab[vfitab+1];
1161             Geps             = vfeps*vftab[vfitab+2];
1162             Heps2            = vfeps*vfeps*vftab[vfitab+3];
1163             Fp               = F+Geps+Heps2;
1164             FF               = Fp+Geps+2.0*Heps2;
1165             felec            = -qq22*FF*vftabscale*rinv22;
1166
1167             fscal            = felec;
1168
1169             /* Calculate temporary vectorial force */
1170             tx               = fscal*dx22;
1171             ty               = fscal*dy22;
1172             tz               = fscal*dz22;
1173
1174             /* Update vectorial force */
1175             fix2            += tx;
1176             fiy2            += ty;
1177             fiz2            += tz;
1178             f[j_coord_offset+DIM*2+XX] -= tx;
1179             f[j_coord_offset+DIM*2+YY] -= ty;
1180             f[j_coord_offset+DIM*2+ZZ] -= tz;
1181
1182             /**************************
1183              * CALCULATE INTERACTIONS *
1184              **************************/
1185
1186             r23              = rsq23*rinv23;
1187
1188             /* Calculate table index by multiplying r with table scale and truncate to integer */
1189             rt               = r23*vftabscale;
1190             vfitab           = rt;
1191             vfeps            = rt-vfitab;
1192             vfitab           = 3*4*vfitab;
1193
1194             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1195             F                = vftab[vfitab+1];
1196             Geps             = vfeps*vftab[vfitab+2];
1197             Heps2            = vfeps*vfeps*vftab[vfitab+3];
1198             Fp               = F+Geps+Heps2;
1199             FF               = Fp+Geps+2.0*Heps2;
1200             felec            = -qq23*FF*vftabscale*rinv23;
1201
1202             fscal            = felec;
1203
1204             /* Calculate temporary vectorial force */
1205             tx               = fscal*dx23;
1206             ty               = fscal*dy23;
1207             tz               = fscal*dz23;
1208
1209             /* Update vectorial force */
1210             fix2            += tx;
1211             fiy2            += ty;
1212             fiz2            += tz;
1213             f[j_coord_offset+DIM*3+XX] -= tx;
1214             f[j_coord_offset+DIM*3+YY] -= ty;
1215             f[j_coord_offset+DIM*3+ZZ] -= tz;
1216
1217             /**************************
1218              * CALCULATE INTERACTIONS *
1219              **************************/
1220
1221             r31              = rsq31*rinv31;
1222
1223             /* Calculate table index by multiplying r with table scale and truncate to integer */
1224             rt               = r31*vftabscale;
1225             vfitab           = rt;
1226             vfeps            = rt-vfitab;
1227             vfitab           = 3*4*vfitab;
1228
1229             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1230             F                = vftab[vfitab+1];
1231             Geps             = vfeps*vftab[vfitab+2];
1232             Heps2            = vfeps*vfeps*vftab[vfitab+3];
1233             Fp               = F+Geps+Heps2;
1234             FF               = Fp+Geps+2.0*Heps2;
1235             felec            = -qq31*FF*vftabscale*rinv31;
1236
1237             fscal            = felec;
1238
1239             /* Calculate temporary vectorial force */
1240             tx               = fscal*dx31;
1241             ty               = fscal*dy31;
1242             tz               = fscal*dz31;
1243
1244             /* Update vectorial force */
1245             fix3            += tx;
1246             fiy3            += ty;
1247             fiz3            += tz;
1248             f[j_coord_offset+DIM*1+XX] -= tx;
1249             f[j_coord_offset+DIM*1+YY] -= ty;
1250             f[j_coord_offset+DIM*1+ZZ] -= tz;
1251
1252             /**************************
1253              * CALCULATE INTERACTIONS *
1254              **************************/
1255
1256             r32              = rsq32*rinv32;
1257
1258             /* Calculate table index by multiplying r with table scale and truncate to integer */
1259             rt               = r32*vftabscale;
1260             vfitab           = rt;
1261             vfeps            = rt-vfitab;
1262             vfitab           = 3*4*vfitab;
1263
1264             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1265             F                = vftab[vfitab+1];
1266             Geps             = vfeps*vftab[vfitab+2];
1267             Heps2            = vfeps*vfeps*vftab[vfitab+3];
1268             Fp               = F+Geps+Heps2;
1269             FF               = Fp+Geps+2.0*Heps2;
1270             felec            = -qq32*FF*vftabscale*rinv32;
1271
1272             fscal            = felec;
1273
1274             /* Calculate temporary vectorial force */
1275             tx               = fscal*dx32;
1276             ty               = fscal*dy32;
1277             tz               = fscal*dz32;
1278
1279             /* Update vectorial force */
1280             fix3            += tx;
1281             fiy3            += ty;
1282             fiz3            += tz;
1283             f[j_coord_offset+DIM*2+XX] -= tx;
1284             f[j_coord_offset+DIM*2+YY] -= ty;
1285             f[j_coord_offset+DIM*2+ZZ] -= tz;
1286
1287             /**************************
1288              * CALCULATE INTERACTIONS *
1289              **************************/
1290
1291             r33              = rsq33*rinv33;
1292
1293             /* Calculate table index by multiplying r with table scale and truncate to integer */
1294             rt               = r33*vftabscale;
1295             vfitab           = rt;
1296             vfeps            = rt-vfitab;
1297             vfitab           = 3*4*vfitab;
1298
1299             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1300             F                = vftab[vfitab+1];
1301             Geps             = vfeps*vftab[vfitab+2];
1302             Heps2            = vfeps*vfeps*vftab[vfitab+3];
1303             Fp               = F+Geps+Heps2;
1304             FF               = Fp+Geps+2.0*Heps2;
1305             felec            = -qq33*FF*vftabscale*rinv33;
1306
1307             fscal            = felec;
1308
1309             /* Calculate temporary vectorial force */
1310             tx               = fscal*dx33;
1311             ty               = fscal*dy33;
1312             tz               = fscal*dz33;
1313
1314             /* Update vectorial force */
1315             fix3            += tx;
1316             fiy3            += ty;
1317             fiz3            += tz;
1318             f[j_coord_offset+DIM*3+XX] -= tx;
1319             f[j_coord_offset+DIM*3+YY] -= ty;
1320             f[j_coord_offset+DIM*3+ZZ] -= tz;
1321
1322             /* Inner loop uses 380 flops */
1323         }
1324         /* End of innermost loop */
1325
1326         tx = ty = tz = 0;
1327         f[i_coord_offset+DIM*0+XX] += fix0;
1328         f[i_coord_offset+DIM*0+YY] += fiy0;
1329         f[i_coord_offset+DIM*0+ZZ] += fiz0;
1330         tx                         += fix0;
1331         ty                         += fiy0;
1332         tz                         += fiz0;
1333         f[i_coord_offset+DIM*1+XX] += fix1;
1334         f[i_coord_offset+DIM*1+YY] += fiy1;
1335         f[i_coord_offset+DIM*1+ZZ] += fiz1;
1336         tx                         += fix1;
1337         ty                         += fiy1;
1338         tz                         += fiz1;
1339         f[i_coord_offset+DIM*2+XX] += fix2;
1340         f[i_coord_offset+DIM*2+YY] += fiy2;
1341         f[i_coord_offset+DIM*2+ZZ] += fiz2;
1342         tx                         += fix2;
1343         ty                         += fiy2;
1344         tz                         += fiz2;
1345         f[i_coord_offset+DIM*3+XX] += fix3;
1346         f[i_coord_offset+DIM*3+YY] += fiy3;
1347         f[i_coord_offset+DIM*3+ZZ] += fiz3;
1348         tx                         += fix3;
1349         ty                         += fiy3;
1350         tz                         += fiz3;
1351         fshift[i_shift_offset+XX]  += tx;
1352         fshift[i_shift_offset+YY]  += ty;
1353         fshift[i_shift_offset+ZZ]  += tz;
1354
1355         /* Increment number of inner iterations */
1356         inneriter                  += j_index_end - j_index_start;
1357
1358         /* Outer loop uses 39 flops */
1359     }
1360
1361     /* Increment number of outer iterations */
1362     outeriter        += nri;
1363
1364     /* Update outer/inner flops */
1365
1366     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*39 + inneriter*380);
1367 }