src/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecCSTab_VdwBham_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_VdwBham_GeomW4W4_VF_c
  35  * Electrostatics interaction: CubicSplineTable
  36  * VdW interaction:            Buckingham
  37  * Geometry:                   Water4-Water4
  38  * Calculate force/pot:        PotentialAndForce
  39  */
  40 void
  41 nb_kernel_ElecCSTab_VdwBham_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->data;
 110     vftabscale       = kernel_data->table_elec->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      = 3*nvdwtype*vdwtype[inr+0];
 118
 119     jq1              = charge[inr+1];
 120     jq2              = charge[inr+2];
 121     jq3              = charge[inr+3];
 122     vdwjidx0         = 3*vdwtype[inr+0];
 123     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 124     cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 125     cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 126     qq11             = iq1*jq1;
 127     qq12             = iq1*jq2;
 128     qq13             = iq1*jq3;
 129     qq21             = iq2*jq1;
 130     qq22             = iq2*jq2;
 131     qq23             = iq2*jq3;
 132     qq31             = iq3*jq1;
 133     qq32             = iq3*jq2;
 134     qq33             = iq3*jq3;
 135
 136     outeriter        = 0;
 137     inneriter        = 0;
 138
 139     /* Start outer loop over neighborlists */
 140     for(iidx=0; iidx<nri; iidx++)
 141     {
 142         /* Load shift vector for this list */
 143         i_shift_offset   = DIM*shiftidx[iidx];
 144         shX              = shiftvec[i_shift_offset+XX];
 145         shY              = shiftvec[i_shift_offset+YY];
 146         shZ              = shiftvec[i_shift_offset+ZZ];
 147
 148         /* Load limits for loop over neighbors */
 149         j_index_start    = jindex[iidx];
 150         j_index_end      = jindex[iidx+1];
 151
 152         /* Get outer coordinate index */
 153         inr              = iinr[iidx];
 154         i_coord_offset   = DIM*inr;
 155
 156         /* Load i particle coords and add shift vector */
 157         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 158         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 159         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 160         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 161         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 162         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 163         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 164         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 165         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 166         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 167         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 168         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 169
 170         fix0             = 0.0;
 171         fiy0             = 0.0;
 172         fiz0             = 0.0;
 173         fix1             = 0.0;
 174         fiy1             = 0.0;
 175         fiz1             = 0.0;
 176         fix2             = 0.0;
 177         fiy2             = 0.0;
 178         fiz2             = 0.0;
 179         fix3             = 0.0;
 180         fiy3             = 0.0;
 181         fiz3             = 0.0;
 182
 183         /* Reset potential sums */
 184         velecsum         = 0.0;
 185         vvdwsum          = 0.0;
 186
 187         /* Start inner kernel loop */
 188         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 189         {
 190             /* Get j neighbor index, and coordinate index */
 191             jnr              = jjnr[jidx];
 192             j_coord_offset   = DIM*jnr;
 193
 194             /* load j atom coordinates */
 195             jx0              = x[j_coord_offset+DIM*0+XX];
 196             jy0              = x[j_coord_offset+DIM*0+YY];
 197             jz0              = x[j_coord_offset+DIM*0+ZZ];
 198             jx1              = x[j_coord_offset+DIM*1+XX];
 199             jy1              = x[j_coord_offset+DIM*1+YY];
 200             jz1              = x[j_coord_offset+DIM*1+ZZ];
 201             jx2              = x[j_coord_offset+DIM*2+XX];
 202             jy2              = x[j_coord_offset+DIM*2+YY];
 203             jz2              = x[j_coord_offset+DIM*2+ZZ];
 204             jx3              = x[j_coord_offset+DIM*3+XX];
 205             jy3              = x[j_coord_offset+DIM*3+YY];
 206             jz3              = x[j_coord_offset+DIM*3+ZZ];
 207
 208             /* Calculate displacement vector */
 209             dx00             = ix0 - jx0;
 210             dy00             = iy0 - jy0;
 211             dz00             = iz0 - jz0;
 212             dx11             = ix1 - jx1;
 213             dy11             = iy1 - jy1;
 214             dz11             = iz1 - jz1;
 215             dx12             = ix1 - jx2;
 216             dy12             = iy1 - jy2;
 217             dz12             = iz1 - jz2;
 218             dx13             = ix1 - jx3;
 219             dy13             = iy1 - jy3;
 220             dz13             = iz1 - jz3;
 221             dx21             = ix2 - jx1;
 222             dy21             = iy2 - jy1;
 223             dz21             = iz2 - jz1;
 224             dx22             = ix2 - jx2;
 225             dy22             = iy2 - jy2;
 226             dz22             = iz2 - jz2;
 227             dx23             = ix2 - jx3;
 228             dy23             = iy2 - jy3;
 229             dz23             = iz2 - jz3;
 230             dx31             = ix3 - jx1;
 231             dy31             = iy3 - jy1;
 232             dz31             = iz3 - jz1;
 233             dx32             = ix3 - jx2;
 234             dy32             = iy3 - jy2;
 235             dz32             = iz3 - jz2;
 236             dx33             = ix3 - jx3;
 237             dy33             = iy3 - jy3;
 238             dz33             = iz3 - jz3;
 239
 240             /* Calculate squared distance and things based on it */
 241             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 242             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 243             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 244             rsq13            = dx13*dx13+dy13*dy13+dz13*dz13;
 245             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 246             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 247             rsq23            = dx23*dx23+dy23*dy23+dz23*dz23;
 248             rsq31            = dx31*dx31+dy31*dy31+dz31*dz31;
 249             rsq32            = dx32*dx32+dy32*dy32+dz32*dz32;
 250             rsq33            = dx33*dx33+dy33*dy33+dz33*dz33;
 251
 252             rinv00           = gmx_invsqrt(rsq00);
 253             rinv11           = gmx_invsqrt(rsq11);
 254             rinv12           = gmx_invsqrt(rsq12);
 255             rinv13           = gmx_invsqrt(rsq13);
 256             rinv21           = gmx_invsqrt(rsq21);
 257             rinv22           = gmx_invsqrt(rsq22);
 258             rinv23           = gmx_invsqrt(rsq23);
 259             rinv31           = gmx_invsqrt(rsq31);
 260             rinv32           = gmx_invsqrt(rsq32);
 261             rinv33           = gmx_invsqrt(rsq33);
 262
 263             rinvsq00         = rinv00*rinv00;
 264
 265             /**************************
 266              * CALCULATE INTERACTIONS *
 267              **************************/
 268
 269             r00              = rsq00*rinv00;
 270
 271             /* BUCKINGHAM DISPERSION/REPULSION */
 272             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 273             vvdw6            = c6_00*rinvsix;
 274             br               = cexp2_00*r00;
 275             vvdwexp          = cexp1_00*exp(-br);
 276             vvdw             = vvdwexp - vvdw6*(1.0/6.0);
 277             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 278
 279             /* Update potential sums from outer loop */
 280             vvdwsum         += vvdw;
 281
 282             fscal            = fvdw;
 283
 284             /* Calculate temporary vectorial force */
 285             tx               = fscal*dx00;
 286             ty               = fscal*dy00;
 287             tz               = fscal*dz00;
 288
 289             /* Update vectorial force */
 290             fix0            += tx;
 291             fiy0            += ty;
 292             fiz0            += tz;
 293             f[j_coord_offset+DIM*0+XX] -= tx;
 294             f[j_coord_offset+DIM*0+YY] -= ty;
 295             f[j_coord_offset+DIM*0+ZZ] -= tz;
 296
 297             /**************************
 298              * CALCULATE INTERACTIONS *
 299              **************************/
 300
 301             r11              = rsq11*rinv11;
 302
 303             /* Calculate table index by multiplying r with table scale and truncate to integer */
 304             rt               = r11*vftabscale;
 305             vfitab           = rt;
 306             vfeps            = rt-vfitab;
 307             vfitab           = 1*4*vfitab;
 308
 309             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 310             Y                = vftab[vfitab];
 311             F                = vftab[vfitab+1];
 312             Geps             = vfeps*vftab[vfitab+2];
 313             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 314             Fp               = F+Geps+Heps2;
 315             VV               = Y+vfeps*Fp;
 316             velec            = qq11*VV;
 317             FF               = Fp+Geps+2.0*Heps2;
 318             felec            = -qq11*FF*vftabscale*rinv11;
 319
 320             /* Update potential sums from outer loop */
 321             velecsum        += velec;
 322
 323             fscal            = felec;
 324
 325             /* Calculate temporary vectorial force */
 326             tx               = fscal*dx11;
 327             ty               = fscal*dy11;
 328             tz               = fscal*dz11;
 329
 330             /* Update vectorial force */
 331             fix1            += tx;
 332             fiy1            += ty;
 333             fiz1            += tz;
 334             f[j_coord_offset+DIM*1+XX] -= tx;
 335             f[j_coord_offset+DIM*1+YY] -= ty;
 336             f[j_coord_offset+DIM*1+ZZ] -= tz;
 337
 338             /**************************
 339              * CALCULATE INTERACTIONS *
 340              **************************/
 341
 342             r12              = rsq12*rinv12;
 343
 344             /* Calculate table index by multiplying r with table scale and truncate to integer */
 345             rt               = r12*vftabscale;
 346             vfitab           = rt;
 347             vfeps            = rt-vfitab;
 348             vfitab           = 1*4*vfitab;
 349
 350             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 351             Y                = vftab[vfitab];
 352             F                = vftab[vfitab+1];
 353             Geps             = vfeps*vftab[vfitab+2];
 354             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 355             Fp               = F+Geps+Heps2;
 356             VV               = Y+vfeps*Fp;
 357             velec            = qq12*VV;
 358             FF               = Fp+Geps+2.0*Heps2;
 359             felec            = -qq12*FF*vftabscale*rinv12;
 360
 361             /* Update potential sums from outer loop */
 362             velecsum        += velec;
 363
 364             fscal            = felec;
 365
 366             /* Calculate temporary vectorial force */
 367             tx               = fscal*dx12;
 368             ty               = fscal*dy12;
 369             tz               = fscal*dz12;
 370
 371             /* Update vectorial force */
 372             fix1            += tx;
 373             fiy1            += ty;
 374             fiz1            += tz;
 375             f[j_coord_offset+DIM*2+XX] -= tx;
 376             f[j_coord_offset+DIM*2+YY] -= ty;
 377             f[j_coord_offset+DIM*2+ZZ] -= tz;
 378
 379             /**************************
 380              * CALCULATE INTERACTIONS *
 381              **************************/
 382
 383             r13              = rsq13*rinv13;
 384
 385             /* Calculate table index by multiplying r with table scale and truncate to integer */
 386             rt               = r13*vftabscale;
 387             vfitab           = rt;
 388             vfeps            = rt-vfitab;
 389             vfitab           = 1*4*vfitab;
 390
 391             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 392             Y                = vftab[vfitab];
 393             F                = vftab[vfitab+1];
 394             Geps             = vfeps*vftab[vfitab+2];
 395             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 396             Fp               = F+Geps+Heps2;
 397             VV               = Y+vfeps*Fp;
 398             velec            = qq13*VV;
 399             FF               = Fp+Geps+2.0*Heps2;
 400             felec            = -qq13*FF*vftabscale*rinv13;
 401
 402             /* Update potential sums from outer loop */
 403             velecsum        += velec;
 404
 405             fscal            = felec;
 406
 407             /* Calculate temporary vectorial force */
 408             tx               = fscal*dx13;
 409             ty               = fscal*dy13;
 410             tz               = fscal*dz13;
 411
 412             /* Update vectorial force */
 413             fix1            += tx;
 414             fiy1            += ty;
 415             fiz1            += tz;
 416             f[j_coord_offset+DIM*3+XX] -= tx;
 417             f[j_coord_offset+DIM*3+YY] -= ty;
 418             f[j_coord_offset+DIM*3+ZZ] -= tz;
 419
 420             /**************************
 421              * CALCULATE INTERACTIONS *
 422              **************************/
 423
 424             r21              = rsq21*rinv21;
 425
 426             /* Calculate table index by multiplying r with table scale and truncate to integer */
 427             rt               = r21*vftabscale;
 428             vfitab           = rt;
 429             vfeps            = rt-vfitab;
 430             vfitab           = 1*4*vfitab;
 431
 432             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 433             Y                = vftab[vfitab];
 434             F                = vftab[vfitab+1];
 435             Geps             = vfeps*vftab[vfitab+2];
 436             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 437             Fp               = F+Geps+Heps2;
 438             VV               = Y+vfeps*Fp;
 439             velec            = qq21*VV;
 440             FF               = Fp+Geps+2.0*Heps2;
 441             felec            = -qq21*FF*vftabscale*rinv21;
 442
 443             /* Update potential sums from outer loop */
 444             velecsum        += velec;
 445
 446             fscal            = felec;
 447
 448             /* Calculate temporary vectorial force */
 449             tx               = fscal*dx21;
 450             ty               = fscal*dy21;
 451             tz               = fscal*dz21;
 452
 453             /* Update vectorial force */
 454             fix2            += tx;
 455             fiy2            += ty;
 456             fiz2            += tz;
 457             f[j_coord_offset+DIM*1+XX] -= tx;
 458             f[j_coord_offset+DIM*1+YY] -= ty;
 459             f[j_coord_offset+DIM*1+ZZ] -= tz;
 460
 461             /**************************
 462              * CALCULATE INTERACTIONS *
 463              **************************/
 464
 465             r22              = rsq22*rinv22;
 466
 467             /* Calculate table index by multiplying r with table scale and truncate to integer */
 468             rt               = r22*vftabscale;
 469             vfitab           = rt;
 470             vfeps            = rt-vfitab;
 471             vfitab           = 1*4*vfitab;
 472
 473             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 474             Y                = vftab[vfitab];
 475             F                = vftab[vfitab+1];
 476             Geps             = vfeps*vftab[vfitab+2];
 477             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 478             Fp               = F+Geps+Heps2;
 479             VV               = Y+vfeps*Fp;
 480             velec            = qq22*VV;
 481             FF               = Fp+Geps+2.0*Heps2;
 482             felec            = -qq22*FF*vftabscale*rinv22;
 483
 484             /* Update potential sums from outer loop */
 485             velecsum        += velec;
 486
 487             fscal            = felec;
 488
 489             /* Calculate temporary vectorial force */
 490             tx               = fscal*dx22;
 491             ty               = fscal*dy22;
 492             tz               = fscal*dz22;
 493
 494             /* Update vectorial force */
 495             fix2            += tx;
 496             fiy2            += ty;
 497             fiz2            += tz;
 498             f[j_coord_offset+DIM*2+XX] -= tx;
 499             f[j_coord_offset+DIM*2+YY] -= ty;
 500             f[j_coord_offset+DIM*2+ZZ] -= tz;
 501
 502             /**************************
 503              * CALCULATE INTERACTIONS *
 504              **************************/
 505
 506             r23              = rsq23*rinv23;
 507
 508             /* Calculate table index by multiplying r with table scale and truncate to integer */
 509             rt               = r23*vftabscale;
 510             vfitab           = rt;
 511             vfeps            = rt-vfitab;
 512             vfitab           = 1*4*vfitab;
 513
 514             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 515             Y                = vftab[vfitab];
 516             F                = vftab[vfitab+1];
 517             Geps             = vfeps*vftab[vfitab+2];
 518             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 519             Fp               = F+Geps+Heps2;
 520             VV               = Y+vfeps*Fp;
 521             velec            = qq23*VV;
 522             FF               = Fp+Geps+2.0*Heps2;
 523             felec            = -qq23*FF*vftabscale*rinv23;
 524
 525             /* Update potential sums from outer loop */
 526             velecsum        += velec;
 527
 528             fscal            = felec;
 529
 530             /* Calculate temporary vectorial force */
 531             tx               = fscal*dx23;
 532             ty               = fscal*dy23;
 533             tz               = fscal*dz23;
 534
 535             /* Update vectorial force */
 536             fix2            += tx;
 537             fiy2            += ty;
 538             fiz2            += tz;
 539             f[j_coord_offset+DIM*3+XX] -= tx;
 540             f[j_coord_offset+DIM*3+YY] -= ty;
 541             f[j_coord_offset+DIM*3+ZZ] -= tz;
 542
 543             /**************************
 544              * CALCULATE INTERACTIONS *
 545              **************************/
 546
 547             r31              = rsq31*rinv31;
 548
 549             /* Calculate table index by multiplying r with table scale and truncate to integer */
 550             rt               = r31*vftabscale;
 551             vfitab           = rt;
 552             vfeps            = rt-vfitab;
 553             vfitab           = 1*4*vfitab;
 554
 555             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 556             Y                = vftab[vfitab];
 557             F                = vftab[vfitab+1];
 558             Geps             = vfeps*vftab[vfitab+2];
 559             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 560             Fp               = F+Geps+Heps2;
 561             VV               = Y+vfeps*Fp;
 562             velec            = qq31*VV;
 563             FF               = Fp+Geps+2.0*Heps2;
 564             felec            = -qq31*FF*vftabscale*rinv31;
 565
 566             /* Update potential sums from outer loop */
 567             velecsum        += velec;
 568
 569             fscal            = felec;
 570
 571             /* Calculate temporary vectorial force */
 572             tx               = fscal*dx31;
 573             ty               = fscal*dy31;
 574             tz               = fscal*dz31;
 575
 576             /* Update vectorial force */
 577             fix3            += tx;
 578             fiy3            += ty;
 579             fiz3            += tz;
 580             f[j_coord_offset+DIM*1+XX] -= tx;
 581             f[j_coord_offset+DIM*1+YY] -= ty;
 582             f[j_coord_offset+DIM*1+ZZ] -= tz;
 583
 584             /**************************
 585              * CALCULATE INTERACTIONS *
 586              **************************/
 587
 588             r32              = rsq32*rinv32;
 589
 590             /* Calculate table index by multiplying r with table scale and truncate to integer */
 591             rt               = r32*vftabscale;
 592             vfitab           = rt;
 593             vfeps            = rt-vfitab;
 594             vfitab           = 1*4*vfitab;
 595
 596             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 597             Y                = vftab[vfitab];
 598             F                = vftab[vfitab+1];
 599             Geps             = vfeps*vftab[vfitab+2];
 600             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 601             Fp               = F+Geps+Heps2;
 602             VV               = Y+vfeps*Fp;
 603             velec            = qq32*VV;
 604             FF               = Fp+Geps+2.0*Heps2;
 605             felec            = -qq32*FF*vftabscale*rinv32;
 606
 607             /* Update potential sums from outer loop */
 608             velecsum        += velec;
 609
 610             fscal            = felec;
 611
 612             /* Calculate temporary vectorial force */
 613             tx               = fscal*dx32;
 614             ty               = fscal*dy32;
 615             tz               = fscal*dz32;
 616
 617             /* Update vectorial force */
 618             fix3            += tx;
 619             fiy3            += ty;
 620             fiz3            += tz;
 621             f[j_coord_offset+DIM*2+XX] -= tx;
 622             f[j_coord_offset+DIM*2+YY] -= ty;
 623             f[j_coord_offset+DIM*2+ZZ] -= tz;
 624
 625             /**************************
 626              * CALCULATE INTERACTIONS *
 627              **************************/
 628
 629             r33              = rsq33*rinv33;
 630
 631             /* Calculate table index by multiplying r with table scale and truncate to integer */
 632             rt               = r33*vftabscale;
 633             vfitab           = rt;
 634             vfeps            = rt-vfitab;
 635             vfitab           = 1*4*vfitab;
 636
 637             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 638             Y                = vftab[vfitab];
 639             F                = vftab[vfitab+1];
 640             Geps             = vfeps*vftab[vfitab+2];
 641             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 642             Fp               = F+Geps+Heps2;
 643             VV               = Y+vfeps*Fp;
 644             velec            = qq33*VV;
 645             FF               = Fp+Geps+2.0*Heps2;
 646             felec            = -qq33*FF*vftabscale*rinv33;
 647
 648             /* Update potential sums from outer loop */
 649             velecsum        += velec;
 650
 651             fscal            = felec;
 652
 653             /* Calculate temporary vectorial force */
 654             tx               = fscal*dx33;
 655             ty               = fscal*dy33;
 656             tz               = fscal*dz33;
 657
 658             /* Update vectorial force */
 659             fix3            += tx;
 660             fiy3            += ty;
 661             fiz3            += tz;
 662             f[j_coord_offset+DIM*3+XX] -= tx;
 663             f[j_coord_offset+DIM*3+YY] -= ty;
 664             f[j_coord_offset+DIM*3+ZZ] -= tz;
 665
 666             /* Inner loop uses 430 flops */
 667         }
 668         /* End of innermost loop */
 669
 670         tx = ty = tz = 0;
 671         f[i_coord_offset+DIM*0+XX] += fix0;
 672         f[i_coord_offset+DIM*0+YY] += fiy0;
 673         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 674         tx                         += fix0;
 675         ty                         += fiy0;
 676         tz                         += fiz0;
 677         f[i_coord_offset+DIM*1+XX] += fix1;
 678         f[i_coord_offset+DIM*1+YY] += fiy1;
 679         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 680         tx                         += fix1;
 681         ty                         += fiy1;
 682         tz                         += fiz1;
 683         f[i_coord_offset+DIM*2+XX] += fix2;
 684         f[i_coord_offset+DIM*2+YY] += fiy2;
 685         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 686         tx                         += fix2;
 687         ty                         += fiy2;
 688         tz                         += fiz2;
 689         f[i_coord_offset+DIM*3+XX] += fix3;
 690         f[i_coord_offset+DIM*3+YY] += fiy3;
 691         f[i_coord_offset+DIM*3+ZZ] += fiz3;
 692         tx                         += fix3;
 693         ty                         += fiy3;
 694         tz                         += fiz3;
 695         fshift[i_shift_offset+XX]  += tx;
 696         fshift[i_shift_offset+YY]  += ty;
 697         fshift[i_shift_offset+ZZ]  += tz;
 698
 699         ggid                        = gid[iidx];
 700         /* Update potential energies */
 701         kernel_data->energygrp_elec[ggid] += velecsum;
 702         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 703
 704         /* Increment number of inner iterations */
 705         inneriter                  += j_index_end - j_index_start;
 706
 707         /* Outer loop uses 41 flops */
 708     }
 709
 710     /* Increment number of outer iterations */
 711     outeriter        += nri;
 712
 713     /* Update outer/inner flops */
 714
 715     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*41 + inneriter*430);
 716 }
 717 /*
 718  * Gromacs nonbonded kernel:   nb_kernel_ElecCSTab_VdwBham_GeomW4W4_F_c
 719  * Electrostatics interaction: CubicSplineTable
 720  * VdW interaction:            Buckingham
 721  * Geometry:                   Water4-Water4
 722  * Calculate force/pot:        Force
 723  */
 724 void
 725 nb_kernel_ElecCSTab_VdwBham_GeomW4W4_F_c
 726                     (t_nblist * gmx_restrict                nlist,
 727                      rvec * gmx_restrict                    xx,
 728                      rvec * gmx_restrict                    ff,
 729                      t_forcerec * gmx_restrict              fr,
 730                      t_mdatoms * gmx_restrict               mdatoms,
 731                      nb_kernel_data_t * gmx_restrict        kernel_data,
 732                      t_nrnb * gmx_restrict                  nrnb)
 733 {
 734     int              i_shift_offset,i_coord_offset,j_coord_offset;
 735     int              j_index_start,j_index_end;
 736     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 737     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 738     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 739     real             *shiftvec,*fshift,*x,*f;
 740     int              vdwioffset0;
 741     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 742     int              vdwioffset1;
 743     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 744     int              vdwioffset2;
 745     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 746     int              vdwioffset3;
 747     real             ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 748     int              vdwjidx0;
 749     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 750     int              vdwjidx1;
 751     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
 752     int              vdwjidx2;
 753     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
 754     int              vdwjidx3;
 755     real             jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
 756     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 757     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
 758     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
 759     real             dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13,cexp1_13,cexp2_13;
 760     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
 761     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
 762     real             dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23,cexp1_23,cexp2_23;
 763     real             dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31,cexp1_31,cexp2_31;
 764     real             dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32,cexp1_32,cexp2_32;
 765     real             dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33,cexp1_33,cexp2_33;
 766     real             velec,felec,velecsum,facel,crf,krf,krf2;
 767     real             *charge;
 768     int              nvdwtype;
 769     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 770     int              *vdwtype;
 771     real             *vdwparam;
 772     int              vfitab;
 773     real             rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF;
 774     real             *vftab;
 775
 776     x                = xx[0];
 777     f                = ff[0];
 778
 779     nri              = nlist->nri;
 780     iinr             = nlist->iinr;
 781     jindex           = nlist->jindex;
 782     jjnr             = nlist->jjnr;
 783     shiftidx         = nlist->shift;
 784     gid              = nlist->gid;
 785     shiftvec         = fr->shift_vec[0];
 786     fshift           = fr->fshift[0];
 787     facel            = fr->epsfac;
 788     charge           = mdatoms->chargeA;
 789     nvdwtype         = fr->ntype;
 790     vdwparam         = fr->nbfp;
 791     vdwtype          = mdatoms->typeA;
 792
 793     vftab            = kernel_data->table_elec->data;
 794     vftabscale       = kernel_data->table_elec->scale;
 795
 796     /* Setup water-specific parameters */
 797     inr              = nlist->iinr[0];
 798     iq1              = facel*charge[inr+1];
 799     iq2              = facel*charge[inr+2];
 800     iq3              = facel*charge[inr+3];
 801     vdwioffset0      = 3*nvdwtype*vdwtype[inr+0];
 802
 803     jq1              = charge[inr+1];
 804     jq2              = charge[inr+2];
 805     jq3              = charge[inr+3];
 806     vdwjidx0         = 3*vdwtype[inr+0];
 807     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 808     cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 809     cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 810     qq11             = iq1*jq1;
 811     qq12             = iq1*jq2;
 812     qq13             = iq1*jq3;
 813     qq21             = iq2*jq1;
 814     qq22             = iq2*jq2;
 815     qq23             = iq2*jq3;
 816     qq31             = iq3*jq1;
 817     qq32             = iq3*jq2;
 818     qq33             = iq3*jq3;
 819
 820     outeriter        = 0;
 821     inneriter        = 0;
 822
 823     /* Start outer loop over neighborlists */
 824     for(iidx=0; iidx<nri; iidx++)
 825     {
 826         /* Load shift vector for this list */
 827         i_shift_offset   = DIM*shiftidx[iidx];
 828         shX              = shiftvec[i_shift_offset+XX];
 829         shY              = shiftvec[i_shift_offset+YY];
 830         shZ              = shiftvec[i_shift_offset+ZZ];
 831
 832         /* Load limits for loop over neighbors */
 833         j_index_start    = jindex[iidx];
 834         j_index_end      = jindex[iidx+1];
 835
 836         /* Get outer coordinate index */
 837         inr              = iinr[iidx];
 838         i_coord_offset   = DIM*inr;
 839
 840         /* Load i particle coords and add shift vector */
 841         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 842         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 843         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 844         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 845         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 846         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 847         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 848         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 849         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 850         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 851         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 852         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 853
 854         fix0             = 0.0;
 855         fiy0             = 0.0;
 856         fiz0             = 0.0;
 857         fix1             = 0.0;
 858         fiy1             = 0.0;
 859         fiz1             = 0.0;
 860         fix2             = 0.0;
 861         fiy2             = 0.0;
 862         fiz2             = 0.0;
 863         fix3             = 0.0;
 864         fiy3             = 0.0;
 865         fiz3             = 0.0;
 866
 867         /* Start inner kernel loop */
 868         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 869         {
 870             /* Get j neighbor index, and coordinate index */
 871             jnr              = jjnr[jidx];
 872             j_coord_offset   = DIM*jnr;
 873
 874             /* load j atom coordinates */
 875             jx0              = x[j_coord_offset+DIM*0+XX];
 876             jy0              = x[j_coord_offset+DIM*0+YY];
 877             jz0              = x[j_coord_offset+DIM*0+ZZ];
 878             jx1              = x[j_coord_offset+DIM*1+XX];
 879             jy1              = x[j_coord_offset+DIM*1+YY];
 880             jz1              = x[j_coord_offset+DIM*1+ZZ];
 881             jx2              = x[j_coord_offset+DIM*2+XX];
 882             jy2              = x[j_coord_offset+DIM*2+YY];
 883             jz2              = x[j_coord_offset+DIM*2+ZZ];
 884             jx3              = x[j_coord_offset+DIM*3+XX];
 885             jy3              = x[j_coord_offset+DIM*3+YY];
 886             jz3              = x[j_coord_offset+DIM*3+ZZ];
 887
 888             /* Calculate displacement vector */
 889             dx00             = ix0 - jx0;
 890             dy00             = iy0 - jy0;
 891             dz00             = iz0 - jz0;
 892             dx11             = ix1 - jx1;
 893             dy11             = iy1 - jy1;
 894             dz11             = iz1 - jz1;
 895             dx12             = ix1 - jx2;
 896             dy12             = iy1 - jy2;
 897             dz12             = iz1 - jz2;
 898             dx13             = ix1 - jx3;
 899             dy13             = iy1 - jy3;
 900             dz13             = iz1 - jz3;
 901             dx21             = ix2 - jx1;
 902             dy21             = iy2 - jy1;
 903             dz21             = iz2 - jz1;
 904             dx22             = ix2 - jx2;
 905             dy22             = iy2 - jy2;
 906             dz22             = iz2 - jz2;
 907             dx23             = ix2 - jx3;
 908             dy23             = iy2 - jy3;
 909             dz23             = iz2 - jz3;
 910             dx31             = ix3 - jx1;
 911             dy31             = iy3 - jy1;
 912             dz31             = iz3 - jz1;
 913             dx32             = ix3 - jx2;
 914             dy32             = iy3 - jy2;
 915             dz32             = iz3 - jz2;
 916             dx33             = ix3 - jx3;
 917             dy33             = iy3 - jy3;
 918             dz33             = iz3 - jz3;
 919
 920             /* Calculate squared distance and things based on it */
 921             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 922             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 923             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 924             rsq13            = dx13*dx13+dy13*dy13+dz13*dz13;
 925             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 926             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 927             rsq23            = dx23*dx23+dy23*dy23+dz23*dz23;
 928             rsq31            = dx31*dx31+dy31*dy31+dz31*dz31;
 929             rsq32            = dx32*dx32+dy32*dy32+dz32*dz32;
 930             rsq33            = dx33*dx33+dy33*dy33+dz33*dz33;
 931
 932             rinv00           = gmx_invsqrt(rsq00);
 933             rinv11           = gmx_invsqrt(rsq11);
 934             rinv12           = gmx_invsqrt(rsq12);
 935             rinv13           = gmx_invsqrt(rsq13);
 936             rinv21           = gmx_invsqrt(rsq21);
 937             rinv22           = gmx_invsqrt(rsq22);
 938             rinv23           = gmx_invsqrt(rsq23);
 939             rinv31           = gmx_invsqrt(rsq31);
 940             rinv32           = gmx_invsqrt(rsq32);
 941             rinv33           = gmx_invsqrt(rsq33);
 942
 943             rinvsq00         = rinv00*rinv00;
 944
 945             /**************************
 946              * CALCULATE INTERACTIONS *
 947              **************************/
 948
 949             r00              = rsq00*rinv00;
 950
 951             /* BUCKINGHAM DISPERSION/REPULSION */
 952             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 953             vvdw6            = c6_00*rinvsix;
 954             br               = cexp2_00*r00;
 955             vvdwexp          = cexp1_00*exp(-br);
 956             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 957
 958             fscal            = fvdw;
 959
 960             /* Calculate temporary vectorial force */
 961             tx               = fscal*dx00;
 962             ty               = fscal*dy00;
 963             tz               = fscal*dz00;
 964
 965             /* Update vectorial force */
 966             fix0            += tx;
 967             fiy0            += ty;
 968             fiz0            += tz;
 969             f[j_coord_offset+DIM*0+XX] -= tx;
 970             f[j_coord_offset+DIM*0+YY] -= ty;
 971             f[j_coord_offset+DIM*0+ZZ] -= tz;
 972
 973             /**************************
 974              * CALCULATE INTERACTIONS *
 975              **************************/
 976
 977             r11              = rsq11*rinv11;
 978
 979             /* Calculate table index by multiplying r with table scale and truncate to integer */
 980             rt               = r11*vftabscale;
 981             vfitab           = rt;
 982             vfeps            = rt-vfitab;
 983             vfitab           = 1*4*vfitab;
 984
 985             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 986             Y                = vftab[vfitab];
 987             F                = vftab[vfitab+1];
 988             Geps             = vfeps*vftab[vfitab+2];
 989             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 990             Fp               = F+Geps+Heps2;
 991             FF               = Fp+Geps+2.0*Heps2;
 992             felec            = -qq11*FF*vftabscale*rinv11;
 993
 994             fscal            = felec;
 995
 996             /* Calculate temporary vectorial force */
 997             tx               = fscal*dx11;
 998             ty               = fscal*dy11;
 999             tz               = fscal*dz11;
1000
1001             /* Update vectorial force */
1002             fix1            += tx;
1003             fiy1            += ty;
1004             fiz1            += tz;
1005             f[j_coord_offset+DIM*1+XX] -= tx;
1006             f[j_coord_offset+DIM*1+YY] -= ty;
1007             f[j_coord_offset+DIM*1+ZZ] -= tz;
1008
1009             /**************************
1010              * CALCULATE INTERACTIONS *
1011              **************************/
1012
1013             r12              = rsq12*rinv12;
1014
1015             /* Calculate table index by multiplying r with table scale and truncate to integer */
1016             rt               = r12*vftabscale;
1017             vfitab           = rt;
1018             vfeps            = rt-vfitab;
1019             vfitab           = 1*4*vfitab;
1020
1021             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1022             Y                = vftab[vfitab];
1023             F                = vftab[vfitab+1];
1024             Geps             = vfeps*vftab[vfitab+2];
1025             Heps2            = vfeps*vfeps*vftab[vfitab+3];
1026             Fp               = F+Geps+Heps2;
1027             FF               = Fp+Geps+2.0*Heps2;
1028             felec            = -qq12*FF*vftabscale*rinv12;
1029
1030             fscal            = felec;
1031
1032             /* Calculate temporary vectorial force */
1033             tx               = fscal*dx12;
1034             ty               = fscal*dy12;
1035             tz               = fscal*dz12;
1036
1037             /* Update vectorial force */
1038             fix1            += tx;
1039             fiy1            += ty;
1040             fiz1            += tz;
1041             f[j_coord_offset+DIM*2+XX] -= tx;
1042             f[j_coord_offset+DIM*2+YY] -= ty;
1043             f[j_coord_offset+DIM*2+ZZ] -= tz;
1044
1045             /**************************
1046              * CALCULATE INTERACTIONS *
1047              **************************/
1048
1049             r13              = rsq13*rinv13;
1050
1051             /* Calculate table index by multiplying r with table scale and truncate to integer */
1052             rt               = r13*vftabscale;
1053             vfitab           = rt;
1054             vfeps            = rt-vfitab;
1055             vfitab           = 1*4*vfitab;
1056
1057             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1058             Y                = vftab[vfitab];
1059             F                = vftab[vfitab+1];
1060             Geps             = vfeps*vftab[vfitab+2];
1061             Heps2            = vfeps*vfeps*vftab[vfitab+3];
1062             Fp               = F+Geps+Heps2;
1063             FF               = Fp+Geps+2.0*Heps2;
1064             felec            = -qq13*FF*vftabscale*rinv13;
1065
1066             fscal            = felec;
1067
1068             /* Calculate temporary vectorial force */
1069             tx               = fscal*dx13;
1070             ty               = fscal*dy13;
1071             tz               = fscal*dz13;
1072
1073             /* Update vectorial force */
1074             fix1            += tx;
1075             fiy1            += ty;
1076             fiz1            += tz;
1077             f[j_coord_offset+DIM*3+XX] -= tx;
1078             f[j_coord_offset+DIM*3+YY] -= ty;
1079             f[j_coord_offset+DIM*3+ZZ] -= tz;
1080
1081             /**************************
1082              * CALCULATE INTERACTIONS *
1083              **************************/
1084
1085             r21              = rsq21*rinv21;
1086
1087             /* Calculate table index by multiplying r with table scale and truncate to integer */
1088             rt               = r21*vftabscale;
1089             vfitab           = rt;
1090             vfeps            = rt-vfitab;
1091             vfitab           = 1*4*vfitab;
1092
1093             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1094             Y                = vftab[vfitab];
1095             F                = vftab[vfitab+1];
1096             Geps             = vfeps*vftab[vfitab+2];
1097             Heps2            = vfeps*vfeps*vftab[vfitab+3];
1098             Fp               = F+Geps+Heps2;
1099             FF               = Fp+Geps+2.0*Heps2;
1100             felec            = -qq21*FF*vftabscale*rinv21;
1101
1102             fscal            = felec;
1103
1104             /* Calculate temporary vectorial force */
1105             tx               = fscal*dx21;
1106             ty               = fscal*dy21;
1107             tz               = fscal*dz21;
1108
1109             /* Update vectorial force */
1110             fix2            += tx;
1111             fiy2            += ty;
1112             fiz2            += tz;
1113             f[j_coord_offset+DIM*1+XX] -= tx;
1114             f[j_coord_offset+DIM*1+YY] -= ty;
1115             f[j_coord_offset+DIM*1+ZZ] -= tz;
1116
1117             /**************************
1118              * CALCULATE INTERACTIONS *
1119              **************************/
1120
1121             r22              = rsq22*rinv22;
1122
1123             /* Calculate table index by multiplying r with table scale and truncate to integer */
1124             rt               = r22*vftabscale;
1125             vfitab           = rt;
1126             vfeps            = rt-vfitab;
1127             vfitab           = 1*4*vfitab;
1128
1129             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1130             Y                = vftab[vfitab];
1131             F                = vftab[vfitab+1];
1132             Geps             = vfeps*vftab[vfitab+2];
1133             Heps2            = vfeps*vfeps*vftab[vfitab+3];
1134             Fp               = F+Geps+Heps2;
1135             FF               = Fp+Geps+2.0*Heps2;
1136             felec            = -qq22*FF*vftabscale*rinv22;
1137
1138             fscal            = felec;
1139
1140             /* Calculate temporary vectorial force */
1141             tx               = fscal*dx22;
1142             ty               = fscal*dy22;
1143             tz               = fscal*dz22;
1144
1145             /* Update vectorial force */
1146             fix2            += tx;
1147             fiy2            += ty;
1148             fiz2            += tz;
1149             f[j_coord_offset+DIM*2+XX] -= tx;
1150             f[j_coord_offset+DIM*2+YY] -= ty;
1151             f[j_coord_offset+DIM*2+ZZ] -= tz;
1152
1153             /**************************
1154              * CALCULATE INTERACTIONS *
1155              **************************/
1156
1157             r23              = rsq23*rinv23;
1158
1159             /* Calculate table index by multiplying r with table scale and truncate to integer */
1160             rt               = r23*vftabscale;
1161             vfitab           = rt;
1162             vfeps            = rt-vfitab;
1163             vfitab           = 1*4*vfitab;
1164
1165             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1166             Y                = vftab[vfitab];
1167             F                = vftab[vfitab+1];
1168             Geps             = vfeps*vftab[vfitab+2];
1169             Heps2            = vfeps*vfeps*vftab[vfitab+3];
1170             Fp               = F+Geps+Heps2;
1171             FF               = Fp+Geps+2.0*Heps2;
1172             felec            = -qq23*FF*vftabscale*rinv23;
1173
1174             fscal            = felec;
1175
1176             /* Calculate temporary vectorial force */
1177             tx               = fscal*dx23;
1178             ty               = fscal*dy23;
1179             tz               = fscal*dz23;
1180
1181             /* Update vectorial force */
1182             fix2            += tx;
1183             fiy2            += ty;
1184             fiz2            += tz;
1185             f[j_coord_offset+DIM*3+XX] -= tx;
1186             f[j_coord_offset+DIM*3+YY] -= ty;
1187             f[j_coord_offset+DIM*3+ZZ] -= tz;
1188
1189             /**************************
1190              * CALCULATE INTERACTIONS *
1191              **************************/
1192
1193             r31              = rsq31*rinv31;
1194
1195             /* Calculate table index by multiplying r with table scale and truncate to integer */
1196             rt               = r31*vftabscale;
1197             vfitab           = rt;
1198             vfeps            = rt-vfitab;
1199             vfitab           = 1*4*vfitab;
1200
1201             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1202             Y                = vftab[vfitab];
1203             F                = vftab[vfitab+1];
1204             Geps             = vfeps*vftab[vfitab+2];
1205             Heps2            = vfeps*vfeps*vftab[vfitab+3];
1206             Fp               = F+Geps+Heps2;
1207             FF               = Fp+Geps+2.0*Heps2;
1208             felec            = -qq31*FF*vftabscale*rinv31;
1209
1210             fscal            = felec;
1211
1212             /* Calculate temporary vectorial force */
1213             tx               = fscal*dx31;
1214             ty               = fscal*dy31;
1215             tz               = fscal*dz31;
1216
1217             /* Update vectorial force */
1218             fix3            += tx;
1219             fiy3            += ty;
1220             fiz3            += tz;
1221             f[j_coord_offset+DIM*1+XX] -= tx;
1222             f[j_coord_offset+DIM*1+YY] -= ty;
1223             f[j_coord_offset+DIM*1+ZZ] -= tz;
1224
1225             /**************************
1226              * CALCULATE INTERACTIONS *
1227              **************************/
1228
1229             r32              = rsq32*rinv32;
1230
1231             /* Calculate table index by multiplying r with table scale and truncate to integer */
1232             rt               = r32*vftabscale;
1233             vfitab           = rt;
1234             vfeps            = rt-vfitab;
1235             vfitab           = 1*4*vfitab;
1236
1237             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1238             Y                = vftab[vfitab];
1239             F                = vftab[vfitab+1];
1240             Geps             = vfeps*vftab[vfitab+2];
1241             Heps2            = vfeps*vfeps*vftab[vfitab+3];
1242             Fp               = F+Geps+Heps2;
1243             FF               = Fp+Geps+2.0*Heps2;
1244             felec            = -qq32*FF*vftabscale*rinv32;
1245
1246             fscal            = felec;
1247
1248             /* Calculate temporary vectorial force */
1249             tx               = fscal*dx32;
1250             ty               = fscal*dy32;
1251             tz               = fscal*dz32;
1252
1253             /* Update vectorial force */
1254             fix3            += tx;
1255             fiy3            += ty;
1256             fiz3            += tz;
1257             f[j_coord_offset+DIM*2+XX] -= tx;
1258             f[j_coord_offset+DIM*2+YY] -= ty;
1259             f[j_coord_offset+DIM*2+ZZ] -= tz;
1260
1261             /**************************
1262              * CALCULATE INTERACTIONS *
1263              **************************/
1264
1265             r33              = rsq33*rinv33;
1266
1267             /* Calculate table index by multiplying r with table scale and truncate to integer */
1268             rt               = r33*vftabscale;
1269             vfitab           = rt;
1270             vfeps            = rt-vfitab;
1271             vfitab           = 1*4*vfitab;
1272
1273             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1274             Y                = vftab[vfitab];
1275             F                = vftab[vfitab+1];
1276             Geps             = vfeps*vftab[vfitab+2];
1277             Heps2            = vfeps*vfeps*vftab[vfitab+3];
1278             Fp               = F+Geps+Heps2;
1279             FF               = Fp+Geps+2.0*Heps2;
1280             felec            = -qq33*FF*vftabscale*rinv33;
1281
1282             fscal            = felec;
1283
1284             /* Calculate temporary vectorial force */
1285             tx               = fscal*dx33;
1286             ty               = fscal*dy33;
1287             tz               = fscal*dz33;
1288
1289             /* Update vectorial force */
1290             fix3            += tx;
1291             fiy3            += ty;
1292             fiz3            += tz;
1293             f[j_coord_offset+DIM*3+XX] -= tx;
1294             f[j_coord_offset+DIM*3+YY] -= ty;
1295             f[j_coord_offset+DIM*3+ZZ] -= tz;
1296
1297             /* Inner loop uses 391 flops */
1298         }
1299         /* End of innermost loop */
1300
1301         tx = ty = tz = 0;
1302         f[i_coord_offset+DIM*0+XX] += fix0;
1303         f[i_coord_offset+DIM*0+YY] += fiy0;
1304         f[i_coord_offset+DIM*0+ZZ] += fiz0;
1305         tx                         += fix0;
1306         ty                         += fiy0;
1307         tz                         += fiz0;
1308         f[i_coord_offset+DIM*1+XX] += fix1;
1309         f[i_coord_offset+DIM*1+YY] += fiy1;
1310         f[i_coord_offset+DIM*1+ZZ] += fiz1;
1311         tx                         += fix1;
1312         ty                         += fiy1;
1313         tz                         += fiz1;
1314         f[i_coord_offset+DIM*2+XX] += fix2;
1315         f[i_coord_offset+DIM*2+YY] += fiy2;
1316         f[i_coord_offset+DIM*2+ZZ] += fiz2;
1317         tx                         += fix2;
1318         ty                         += fiy2;
1319         tz                         += fiz2;
1320         f[i_coord_offset+DIM*3+XX] += fix3;
1321         f[i_coord_offset+DIM*3+YY] += fiy3;
1322         f[i_coord_offset+DIM*3+ZZ] += fiz3;
1323         tx                         += fix3;
1324         ty                         += fiy3;
1325         tz                         += fiz3;
1326         fshift[i_shift_offset+XX]  += tx;
1327         fshift[i_shift_offset+YY]  += ty;
1328         fshift[i_shift_offset+ZZ]  += tz;
1329
1330         /* Increment number of inner iterations */
1331         inneriter                  += j_index_end - j_index_start;
1332
1333         /* Outer loop uses 39 flops */
1334     }
1335
1336     /* Increment number of outer iterations */
1337     outeriter        += nri;
1338
1339     /* Update outer/inner flops */
1340
1341     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*39 + inneriter*391);
1342 }