src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecCSTab_VdwLJ_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_VdwLJ_GeomW4W4_VF_c
  35  * Electrostatics interaction: CubicSplineTable
  36  * VdW interaction:            LennardJones
  37  * Geometry:                   Water4-Water4
  38  * Calculate force/pot:        PotentialAndForce
  39  */
  40 void
  41 nb_kernel_ElecCSTab_VdwLJ_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      = 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             rinv11           = gmx_invsqrt(rsq11);
 252             rinv12           = gmx_invsqrt(rsq12);
 253             rinv13           = gmx_invsqrt(rsq13);
 254             rinv21           = gmx_invsqrt(rsq21);
 255             rinv22           = gmx_invsqrt(rsq22);
 256             rinv23           = gmx_invsqrt(rsq23);
 257             rinv31           = gmx_invsqrt(rsq31);
 258             rinv32           = gmx_invsqrt(rsq32);
 259             rinv33           = gmx_invsqrt(rsq33);
 260
 261             rinvsq00         = 1.0/rsq00;
 262
 263             /**************************
 264              * CALCULATE INTERACTIONS *
 265              **************************/
 266
 267             /* LENNARD-JONES DISPERSION/REPULSION */
 268
 269             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 270             vvdw6            = c6_00*rinvsix;
 271             vvdw12           = c12_00*rinvsix*rinvsix;
 272             vvdw             = vvdw12*(1.0/12.0) - vvdw6*(1.0/6.0);
 273             fvdw             = (vvdw12-vvdw6)*rinvsq00;
 274
 275             /* Update potential sums from outer loop */
 276             vvdwsum         += vvdw;
 277
 278             fscal            = fvdw;
 279
 280             /* Calculate temporary vectorial force */
 281             tx               = fscal*dx00;
 282             ty               = fscal*dy00;
 283             tz               = fscal*dz00;
 284
 285             /* Update vectorial force */
 286             fix0            += tx;
 287             fiy0            += ty;
 288             fiz0            += tz;
 289             f[j_coord_offset+DIM*0+XX] -= tx;
 290             f[j_coord_offset+DIM*0+YY] -= ty;
 291             f[j_coord_offset+DIM*0+ZZ] -= tz;
 292
 293             /**************************
 294              * CALCULATE INTERACTIONS *
 295              **************************/
 296
 297             r11              = rsq11*rinv11;
 298
 299             /* Calculate table index by multiplying r with table scale and truncate to integer */
 300             rt               = r11*vftabscale;
 301             vfitab           = rt;
 302             vfeps            = rt-vfitab;
 303             vfitab           = 1*4*vfitab;
 304
 305             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 306             Y                = vftab[vfitab];
 307             F                = vftab[vfitab+1];
 308             Geps             = vfeps*vftab[vfitab+2];
 309             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 310             Fp               = F+Geps+Heps2;
 311             VV               = Y+vfeps*Fp;
 312             velec            = qq11*VV;
 313             FF               = Fp+Geps+2.0*Heps2;
 314             felec            = -qq11*FF*vftabscale*rinv11;
 315
 316             /* Update potential sums from outer loop */
 317             velecsum        += velec;
 318
 319             fscal            = felec;
 320
 321             /* Calculate temporary vectorial force */
 322             tx               = fscal*dx11;
 323             ty               = fscal*dy11;
 324             tz               = fscal*dz11;
 325
 326             /* Update vectorial force */
 327             fix1            += tx;
 328             fiy1            += ty;
 329             fiz1            += tz;
 330             f[j_coord_offset+DIM*1+XX] -= tx;
 331             f[j_coord_offset+DIM*1+YY] -= ty;
 332             f[j_coord_offset+DIM*1+ZZ] -= tz;
 333
 334             /**************************
 335              * CALCULATE INTERACTIONS *
 336              **************************/
 337
 338             r12              = rsq12*rinv12;
 339
 340             /* Calculate table index by multiplying r with table scale and truncate to integer */
 341             rt               = r12*vftabscale;
 342             vfitab           = rt;
 343             vfeps            = rt-vfitab;
 344             vfitab           = 1*4*vfitab;
 345
 346             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 347             Y                = vftab[vfitab];
 348             F                = vftab[vfitab+1];
 349             Geps             = vfeps*vftab[vfitab+2];
 350             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 351             Fp               = F+Geps+Heps2;
 352             VV               = Y+vfeps*Fp;
 353             velec            = qq12*VV;
 354             FF               = Fp+Geps+2.0*Heps2;
 355             felec            = -qq12*FF*vftabscale*rinv12;
 356
 357             /* Update potential sums from outer loop */
 358             velecsum        += velec;
 359
 360             fscal            = felec;
 361
 362             /* Calculate temporary vectorial force */
 363             tx               = fscal*dx12;
 364             ty               = fscal*dy12;
 365             tz               = fscal*dz12;
 366
 367             /* Update vectorial force */
 368             fix1            += tx;
 369             fiy1            += ty;
 370             fiz1            += tz;
 371             f[j_coord_offset+DIM*2+XX] -= tx;
 372             f[j_coord_offset+DIM*2+YY] -= ty;
 373             f[j_coord_offset+DIM*2+ZZ] -= tz;
 374
 375             /**************************
 376              * CALCULATE INTERACTIONS *
 377              **************************/
 378
 379             r13              = rsq13*rinv13;
 380
 381             /* Calculate table index by multiplying r with table scale and truncate to integer */
 382             rt               = r13*vftabscale;
 383             vfitab           = rt;
 384             vfeps            = rt-vfitab;
 385             vfitab           = 1*4*vfitab;
 386
 387             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 388             Y                = vftab[vfitab];
 389             F                = vftab[vfitab+1];
 390             Geps             = vfeps*vftab[vfitab+2];
 391             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 392             Fp               = F+Geps+Heps2;
 393             VV               = Y+vfeps*Fp;
 394             velec            = qq13*VV;
 395             FF               = Fp+Geps+2.0*Heps2;
 396             felec            = -qq13*FF*vftabscale*rinv13;
 397
 398             /* Update potential sums from outer loop */
 399             velecsum        += velec;
 400
 401             fscal            = felec;
 402
 403             /* Calculate temporary vectorial force */
 404             tx               = fscal*dx13;
 405             ty               = fscal*dy13;
 406             tz               = fscal*dz13;
 407
 408             /* Update vectorial force */
 409             fix1            += tx;
 410             fiy1            += ty;
 411             fiz1            += tz;
 412             f[j_coord_offset+DIM*3+XX] -= tx;
 413             f[j_coord_offset+DIM*3+YY] -= ty;
 414             f[j_coord_offset+DIM*3+ZZ] -= tz;
 415
 416             /**************************
 417              * CALCULATE INTERACTIONS *
 418              **************************/
 419
 420             r21              = rsq21*rinv21;
 421
 422             /* Calculate table index by multiplying r with table scale and truncate to integer */
 423             rt               = r21*vftabscale;
 424             vfitab           = rt;
 425             vfeps            = rt-vfitab;
 426             vfitab           = 1*4*vfitab;
 427
 428             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 429             Y                = vftab[vfitab];
 430             F                = vftab[vfitab+1];
 431             Geps             = vfeps*vftab[vfitab+2];
 432             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 433             Fp               = F+Geps+Heps2;
 434             VV               = Y+vfeps*Fp;
 435             velec            = qq21*VV;
 436             FF               = Fp+Geps+2.0*Heps2;
 437             felec            = -qq21*FF*vftabscale*rinv21;
 438
 439             /* Update potential sums from outer loop */
 440             velecsum        += velec;
 441
 442             fscal            = felec;
 443
 444             /* Calculate temporary vectorial force */
 445             tx               = fscal*dx21;
 446             ty               = fscal*dy21;
 447             tz               = fscal*dz21;
 448
 449             /* Update vectorial force */
 450             fix2            += tx;
 451             fiy2            += ty;
 452             fiz2            += tz;
 453             f[j_coord_offset+DIM*1+XX] -= tx;
 454             f[j_coord_offset+DIM*1+YY] -= ty;
 455             f[j_coord_offset+DIM*1+ZZ] -= tz;
 456
 457             /**************************
 458              * CALCULATE INTERACTIONS *
 459              **************************/
 460
 461             r22              = rsq22*rinv22;
 462
 463             /* Calculate table index by multiplying r with table scale and truncate to integer */
 464             rt               = r22*vftabscale;
 465             vfitab           = rt;
 466             vfeps            = rt-vfitab;
 467             vfitab           = 1*4*vfitab;
 468
 469             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 470             Y                = vftab[vfitab];
 471             F                = vftab[vfitab+1];
 472             Geps             = vfeps*vftab[vfitab+2];
 473             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 474             Fp               = F+Geps+Heps2;
 475             VV               = Y+vfeps*Fp;
 476             velec            = qq22*VV;
 477             FF               = Fp+Geps+2.0*Heps2;
 478             felec            = -qq22*FF*vftabscale*rinv22;
 479
 480             /* Update potential sums from outer loop */
 481             velecsum        += velec;
 482
 483             fscal            = felec;
 484
 485             /* Calculate temporary vectorial force */
 486             tx               = fscal*dx22;
 487             ty               = fscal*dy22;
 488             tz               = fscal*dz22;
 489
 490             /* Update vectorial force */
 491             fix2            += tx;
 492             fiy2            += ty;
 493             fiz2            += tz;
 494             f[j_coord_offset+DIM*2+XX] -= tx;
 495             f[j_coord_offset+DIM*2+YY] -= ty;
 496             f[j_coord_offset+DIM*2+ZZ] -= tz;
 497
 498             /**************************
 499              * CALCULATE INTERACTIONS *
 500              **************************/
 501
 502             r23              = rsq23*rinv23;
 503
 504             /* Calculate table index by multiplying r with table scale and truncate to integer */
 505             rt               = r23*vftabscale;
 506             vfitab           = rt;
 507             vfeps            = rt-vfitab;
 508             vfitab           = 1*4*vfitab;
 509
 510             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 511             Y                = vftab[vfitab];
 512             F                = vftab[vfitab+1];
 513             Geps             = vfeps*vftab[vfitab+2];
 514             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 515             Fp               = F+Geps+Heps2;
 516             VV               = Y+vfeps*Fp;
 517             velec            = qq23*VV;
 518             FF               = Fp+Geps+2.0*Heps2;
 519             felec            = -qq23*FF*vftabscale*rinv23;
 520
 521             /* Update potential sums from outer loop */
 522             velecsum        += velec;
 523
 524             fscal            = felec;
 525
 526             /* Calculate temporary vectorial force */
 527             tx               = fscal*dx23;
 528             ty               = fscal*dy23;
 529             tz               = fscal*dz23;
 530
 531             /* Update vectorial force */
 532             fix2            += tx;
 533             fiy2            += ty;
 534             fiz2            += tz;
 535             f[j_coord_offset+DIM*3+XX] -= tx;
 536             f[j_coord_offset+DIM*3+YY] -= ty;
 537             f[j_coord_offset+DIM*3+ZZ] -= tz;
 538
 539             /**************************
 540              * CALCULATE INTERACTIONS *
 541              **************************/
 542
 543             r31              = rsq31*rinv31;
 544
 545             /* Calculate table index by multiplying r with table scale and truncate to integer */
 546             rt               = r31*vftabscale;
 547             vfitab           = rt;
 548             vfeps            = rt-vfitab;
 549             vfitab           = 1*4*vfitab;
 550
 551             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 552             Y                = vftab[vfitab];
 553             F                = vftab[vfitab+1];
 554             Geps             = vfeps*vftab[vfitab+2];
 555             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 556             Fp               = F+Geps+Heps2;
 557             VV               = Y+vfeps*Fp;
 558             velec            = qq31*VV;
 559             FF               = Fp+Geps+2.0*Heps2;
 560             felec            = -qq31*FF*vftabscale*rinv31;
 561
 562             /* Update potential sums from outer loop */
 563             velecsum        += velec;
 564
 565             fscal            = felec;
 566
 567             /* Calculate temporary vectorial force */
 568             tx               = fscal*dx31;
 569             ty               = fscal*dy31;
 570             tz               = fscal*dz31;
 571
 572             /* Update vectorial force */
 573             fix3            += tx;
 574             fiy3            += ty;
 575             fiz3            += tz;
 576             f[j_coord_offset+DIM*1+XX] -= tx;
 577             f[j_coord_offset+DIM*1+YY] -= ty;
 578             f[j_coord_offset+DIM*1+ZZ] -= tz;
 579
 580             /**************************
 581              * CALCULATE INTERACTIONS *
 582              **************************/
 583
 584             r32              = rsq32*rinv32;
 585
 586             /* Calculate table index by multiplying r with table scale and truncate to integer */
 587             rt               = r32*vftabscale;
 588             vfitab           = rt;
 589             vfeps            = rt-vfitab;
 590             vfitab           = 1*4*vfitab;
 591
 592             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 593             Y                = vftab[vfitab];
 594             F                = vftab[vfitab+1];
 595             Geps             = vfeps*vftab[vfitab+2];
 596             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 597             Fp               = F+Geps+Heps2;
 598             VV               = Y+vfeps*Fp;
 599             velec            = qq32*VV;
 600             FF               = Fp+Geps+2.0*Heps2;
 601             felec            = -qq32*FF*vftabscale*rinv32;
 602
 603             /* Update potential sums from outer loop */
 604             velecsum        += velec;
 605
 606             fscal            = felec;
 607
 608             /* Calculate temporary vectorial force */
 609             tx               = fscal*dx32;
 610             ty               = fscal*dy32;
 611             tz               = fscal*dz32;
 612
 613             /* Update vectorial force */
 614             fix3            += tx;
 615             fiy3            += ty;
 616             fiz3            += tz;
 617             f[j_coord_offset+DIM*2+XX] -= tx;
 618             f[j_coord_offset+DIM*2+YY] -= ty;
 619             f[j_coord_offset+DIM*2+ZZ] -= tz;
 620
 621             /**************************
 622              * CALCULATE INTERACTIONS *
 623              **************************/
 624
 625             r33              = rsq33*rinv33;
 626
 627             /* Calculate table index by multiplying r with table scale and truncate to integer */
 628             rt               = r33*vftabscale;
 629             vfitab           = rt;
 630             vfeps            = rt-vfitab;
 631             vfitab           = 1*4*vfitab;
 632
 633             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 634             Y                = vftab[vfitab];
 635             F                = vftab[vfitab+1];
 636             Geps             = vfeps*vftab[vfitab+2];
 637             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 638             Fp               = F+Geps+Heps2;
 639             VV               = Y+vfeps*Fp;
 640             velec            = qq33*VV;
 641             FF               = Fp+Geps+2.0*Heps2;
 642             felec            = -qq33*FF*vftabscale*rinv33;
 643
 644             /* Update potential sums from outer loop */
 645             velecsum        += velec;
 646
 647             fscal            = felec;
 648
 649             /* Calculate temporary vectorial force */
 650             tx               = fscal*dx33;
 651             ty               = fscal*dy33;
 652             tz               = fscal*dz33;
 653
 654             /* Update vectorial force */
 655             fix3            += tx;
 656             fiy3            += ty;
 657             fiz3            += tz;
 658             f[j_coord_offset+DIM*3+XX] -= tx;
 659             f[j_coord_offset+DIM*3+YY] -= ty;
 660             f[j_coord_offset+DIM*3+ZZ] -= tz;
 661
 662             /* Inner loop uses 401 flops */
 663         }
 664         /* End of innermost loop */
 665
 666         tx = ty = tz = 0;
 667         f[i_coord_offset+DIM*0+XX] += fix0;
 668         f[i_coord_offset+DIM*0+YY] += fiy0;
 669         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 670         tx                         += fix0;
 671         ty                         += fiy0;
 672         tz                         += fiz0;
 673         f[i_coord_offset+DIM*1+XX] += fix1;
 674         f[i_coord_offset+DIM*1+YY] += fiy1;
 675         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 676         tx                         += fix1;
 677         ty                         += fiy1;
 678         tz                         += fiz1;
 679         f[i_coord_offset+DIM*2+XX] += fix2;
 680         f[i_coord_offset+DIM*2+YY] += fiy2;
 681         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 682         tx                         += fix2;
 683         ty                         += fiy2;
 684         tz                         += fiz2;
 685         f[i_coord_offset+DIM*3+XX] += fix3;
 686         f[i_coord_offset+DIM*3+YY] += fiy3;
 687         f[i_coord_offset+DIM*3+ZZ] += fiz3;
 688         tx                         += fix3;
 689         ty                         += fiy3;
 690         tz                         += fiz3;
 691         fshift[i_shift_offset+XX]  += tx;
 692         fshift[i_shift_offset+YY]  += ty;
 693         fshift[i_shift_offset+ZZ]  += tz;
 694
 695         ggid                        = gid[iidx];
 696         /* Update potential energies */
 697         kernel_data->energygrp_elec[ggid] += velecsum;
 698         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 699
 700         /* Increment number of inner iterations */
 701         inneriter                  += j_index_end - j_index_start;
 702
 703         /* Outer loop uses 41 flops */
 704     }
 705
 706     /* Increment number of outer iterations */
 707     outeriter        += nri;
 708
 709     /* Update outer/inner flops */
 710
 711     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*41 + inneriter*401);
 712 }
 713 /*
 714  * Gromacs nonbonded kernel:   nb_kernel_ElecCSTab_VdwLJ_GeomW4W4_F_c
 715  * Electrostatics interaction: CubicSplineTable
 716  * VdW interaction:            LennardJones
 717  * Geometry:                   Water4-Water4
 718  * Calculate force/pot:        Force
 719  */
 720 void
 721 nb_kernel_ElecCSTab_VdwLJ_GeomW4W4_F_c
 722                     (t_nblist * gmx_restrict                nlist,
 723                      rvec * gmx_restrict                    xx,
 724                      rvec * gmx_restrict                    ff,
 725                      t_forcerec * gmx_restrict              fr,
 726                      t_mdatoms * gmx_restrict               mdatoms,
 727                      nb_kernel_data_t * gmx_restrict        kernel_data,
 728                      t_nrnb * gmx_restrict                  nrnb)
 729 {
 730     int              i_shift_offset,i_coord_offset,j_coord_offset;
 731     int              j_index_start,j_index_end;
 732     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 733     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 734     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 735     real             *shiftvec,*fshift,*x,*f;
 736     int              vdwioffset0;
 737     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 738     int              vdwioffset1;
 739     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 740     int              vdwioffset2;
 741     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 742     int              vdwioffset3;
 743     real             ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 744     int              vdwjidx0;
 745     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 746     int              vdwjidx1;
 747     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
 748     int              vdwjidx2;
 749     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
 750     int              vdwjidx3;
 751     real             jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
 752     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 753     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
 754     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
 755     real             dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13,cexp1_13,cexp2_13;
 756     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
 757     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
 758     real             dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23,cexp1_23,cexp2_23;
 759     real             dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31,cexp1_31,cexp2_31;
 760     real             dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32,cexp1_32,cexp2_32;
 761     real             dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33,cexp1_33,cexp2_33;
 762     real             velec,felec,velecsum,facel,crf,krf,krf2;
 763     real             *charge;
 764     int              nvdwtype;
 765     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 766     int              *vdwtype;
 767     real             *vdwparam;
 768     int              vfitab;
 769     real             rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF;
 770     real             *vftab;
 771
 772     x                = xx[0];
 773     f                = ff[0];
 774
 775     nri              = nlist->nri;
 776     iinr             = nlist->iinr;
 777     jindex           = nlist->jindex;
 778     jjnr             = nlist->jjnr;
 779     shiftidx         = nlist->shift;
 780     gid              = nlist->gid;
 781     shiftvec         = fr->shift_vec[0];
 782     fshift           = fr->fshift[0];
 783     facel            = fr->epsfac;
 784     charge           = mdatoms->chargeA;
 785     nvdwtype         = fr->ntype;
 786     vdwparam         = fr->nbfp;
 787     vdwtype          = mdatoms->typeA;
 788
 789     vftab            = kernel_data->table_elec->data;
 790     vftabscale       = kernel_data->table_elec->scale;
 791
 792     /* Setup water-specific parameters */
 793     inr              = nlist->iinr[0];
 794     iq1              = facel*charge[inr+1];
 795     iq2              = facel*charge[inr+2];
 796     iq3              = facel*charge[inr+3];
 797     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 798
 799     jq1              = charge[inr+1];
 800     jq2              = charge[inr+2];
 801     jq3              = charge[inr+3];
 802     vdwjidx0         = 2*vdwtype[inr+0];
 803     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 804     c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 805     qq11             = iq1*jq1;
 806     qq12             = iq1*jq2;
 807     qq13             = iq1*jq3;
 808     qq21             = iq2*jq1;
 809     qq22             = iq2*jq2;
 810     qq23             = iq2*jq3;
 811     qq31             = iq3*jq1;
 812     qq32             = iq3*jq2;
 813     qq33             = iq3*jq3;
 814
 815     outeriter        = 0;
 816     inneriter        = 0;
 817
 818     /* Start outer loop over neighborlists */
 819     for(iidx=0; iidx<nri; iidx++)
 820     {
 821         /* Load shift vector for this list */
 822         i_shift_offset   = DIM*shiftidx[iidx];
 823         shX              = shiftvec[i_shift_offset+XX];
 824         shY              = shiftvec[i_shift_offset+YY];
 825         shZ              = shiftvec[i_shift_offset+ZZ];
 826
 827         /* Load limits for loop over neighbors */
 828         j_index_start    = jindex[iidx];
 829         j_index_end      = jindex[iidx+1];
 830
 831         /* Get outer coordinate index */
 832         inr              = iinr[iidx];
 833         i_coord_offset   = DIM*inr;
 834
 835         /* Load i particle coords and add shift vector */
 836         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 837         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 838         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 839         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 840         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 841         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 842         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 843         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 844         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 845         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 846         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 847         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 848
 849         fix0             = 0.0;
 850         fiy0             = 0.0;
 851         fiz0             = 0.0;
 852         fix1             = 0.0;
 853         fiy1             = 0.0;
 854         fiz1             = 0.0;
 855         fix2             = 0.0;
 856         fiy2             = 0.0;
 857         fiz2             = 0.0;
 858         fix3             = 0.0;
 859         fiy3             = 0.0;
 860         fiz3             = 0.0;
 861
 862         /* Start inner kernel loop */
 863         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 864         {
 865             /* Get j neighbor index, and coordinate index */
 866             jnr              = jjnr[jidx];
 867             j_coord_offset   = DIM*jnr;
 868
 869             /* load j atom coordinates */
 870             jx0              = x[j_coord_offset+DIM*0+XX];
 871             jy0              = x[j_coord_offset+DIM*0+YY];
 872             jz0              = x[j_coord_offset+DIM*0+ZZ];
 873             jx1              = x[j_coord_offset+DIM*1+XX];
 874             jy1              = x[j_coord_offset+DIM*1+YY];
 875             jz1              = x[j_coord_offset+DIM*1+ZZ];
 876             jx2              = x[j_coord_offset+DIM*2+XX];
 877             jy2              = x[j_coord_offset+DIM*2+YY];
 878             jz2              = x[j_coord_offset+DIM*2+ZZ];
 879             jx3              = x[j_coord_offset+DIM*3+XX];
 880             jy3              = x[j_coord_offset+DIM*3+YY];
 881             jz3              = x[j_coord_offset+DIM*3+ZZ];
 882
 883             /* Calculate displacement vector */
 884             dx00             = ix0 - jx0;
 885             dy00             = iy0 - jy0;
 886             dz00             = iz0 - jz0;
 887             dx11             = ix1 - jx1;
 888             dy11             = iy1 - jy1;
 889             dz11             = iz1 - jz1;
 890             dx12             = ix1 - jx2;
 891             dy12             = iy1 - jy2;
 892             dz12             = iz1 - jz2;
 893             dx13             = ix1 - jx3;
 894             dy13             = iy1 - jy3;
 895             dz13             = iz1 - jz3;
 896             dx21             = ix2 - jx1;
 897             dy21             = iy2 - jy1;
 898             dz21             = iz2 - jz1;
 899             dx22             = ix2 - jx2;
 900             dy22             = iy2 - jy2;
 901             dz22             = iz2 - jz2;
 902             dx23             = ix2 - jx3;
 903             dy23             = iy2 - jy3;
 904             dz23             = iz2 - jz3;
 905             dx31             = ix3 - jx1;
 906             dy31             = iy3 - jy1;
 907             dz31             = iz3 - jz1;
 908             dx32             = ix3 - jx2;
 909             dy32             = iy3 - jy2;
 910             dz32             = iz3 - jz2;
 911             dx33             = ix3 - jx3;
 912             dy33             = iy3 - jy3;
 913             dz33             = iz3 - jz3;
 914
 915             /* Calculate squared distance and things based on it */
 916             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 917             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 918             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 919             rsq13            = dx13*dx13+dy13*dy13+dz13*dz13;
 920             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 921             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 922             rsq23            = dx23*dx23+dy23*dy23+dz23*dz23;
 923             rsq31            = dx31*dx31+dy31*dy31+dz31*dz31;
 924             rsq32            = dx32*dx32+dy32*dy32+dz32*dz32;
 925             rsq33            = dx33*dx33+dy33*dy33+dz33*dz33;
 926
 927             rinv11           = gmx_invsqrt(rsq11);
 928             rinv12           = gmx_invsqrt(rsq12);
 929             rinv13           = gmx_invsqrt(rsq13);
 930             rinv21           = gmx_invsqrt(rsq21);
 931             rinv22           = gmx_invsqrt(rsq22);
 932             rinv23           = gmx_invsqrt(rsq23);
 933             rinv31           = gmx_invsqrt(rsq31);
 934             rinv32           = gmx_invsqrt(rsq32);
 935             rinv33           = gmx_invsqrt(rsq33);
 936
 937             rinvsq00         = 1.0/rsq00;
 938
 939             /**************************
 940              * CALCULATE INTERACTIONS *
 941              **************************/
 942
 943             /* LENNARD-JONES DISPERSION/REPULSION */
 944
 945             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 946             fvdw             = (c12_00*rinvsix-c6_00)*rinvsix*rinvsq00;
 947
 948             fscal            = fvdw;
 949
 950             /* Calculate temporary vectorial force */
 951             tx               = fscal*dx00;
 952             ty               = fscal*dy00;
 953             tz               = fscal*dz00;
 954
 955             /* Update vectorial force */
 956             fix0            += tx;
 957             fiy0            += ty;
 958             fiz0            += tz;
 959             f[j_coord_offset+DIM*0+XX] -= tx;
 960             f[j_coord_offset+DIM*0+YY] -= ty;
 961             f[j_coord_offset+DIM*0+ZZ] -= tz;
 962
 963             /**************************
 964              * CALCULATE INTERACTIONS *
 965              **************************/
 966
 967             r11              = rsq11*rinv11;
 968
 969             /* Calculate table index by multiplying r with table scale and truncate to integer */
 970             rt               = r11*vftabscale;
 971             vfitab           = rt;
 972             vfeps            = rt-vfitab;
 973             vfitab           = 1*4*vfitab;
 974
 975             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 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             felec            = -qq11*FF*vftabscale*rinv11;
 982
 983             fscal            = felec;
 984
 985             /* Calculate temporary vectorial force */
 986             tx               = fscal*dx11;
 987             ty               = fscal*dy11;
 988             tz               = fscal*dz11;
 989
 990             /* Update vectorial force */
 991             fix1            += tx;
 992             fiy1            += ty;
 993             fiz1            += tz;
 994             f[j_coord_offset+DIM*1+XX] -= tx;
 995             f[j_coord_offset+DIM*1+YY] -= ty;
 996             f[j_coord_offset+DIM*1+ZZ] -= tz;
 997
 998             /**************************
 999              * CALCULATE INTERACTIONS *
1000              **************************/
1001
1002             r12              = rsq12*rinv12;
1003
1004             /* Calculate table index by multiplying r with table scale and truncate to integer */
1005             rt               = r12*vftabscale;
1006             vfitab           = rt;
1007             vfeps            = rt-vfitab;
1008             vfitab           = 1*4*vfitab;
1009
1010             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1011             F                = vftab[vfitab+1];
1012             Geps             = vfeps*vftab[vfitab+2];
1013             Heps2            = vfeps*vfeps*vftab[vfitab+3];
1014             Fp               = F+Geps+Heps2;
1015             FF               = Fp+Geps+2.0*Heps2;
1016             felec            = -qq12*FF*vftabscale*rinv12;
1017
1018             fscal            = felec;
1019
1020             /* Calculate temporary vectorial force */
1021             tx               = fscal*dx12;
1022             ty               = fscal*dy12;
1023             tz               = fscal*dz12;
1024
1025             /* Update vectorial force */
1026             fix1            += tx;
1027             fiy1            += ty;
1028             fiz1            += tz;
1029             f[j_coord_offset+DIM*2+XX] -= tx;
1030             f[j_coord_offset+DIM*2+YY] -= ty;
1031             f[j_coord_offset+DIM*2+ZZ] -= tz;
1032
1033             /**************************
1034              * CALCULATE INTERACTIONS *
1035              **************************/
1036
1037             r13              = rsq13*rinv13;
1038
1039             /* Calculate table index by multiplying r with table scale and truncate to integer */
1040             rt               = r13*vftabscale;
1041             vfitab           = rt;
1042             vfeps            = rt-vfitab;
1043             vfitab           = 1*4*vfitab;
1044
1045             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1046             F                = vftab[vfitab+1];
1047             Geps             = vfeps*vftab[vfitab+2];
1048             Heps2            = vfeps*vfeps*vftab[vfitab+3];
1049             Fp               = F+Geps+Heps2;
1050             FF               = Fp+Geps+2.0*Heps2;
1051             felec            = -qq13*FF*vftabscale*rinv13;
1052
1053             fscal            = felec;
1054
1055             /* Calculate temporary vectorial force */
1056             tx               = fscal*dx13;
1057             ty               = fscal*dy13;
1058             tz               = fscal*dz13;
1059
1060             /* Update vectorial force */
1061             fix1            += tx;
1062             fiy1            += ty;
1063             fiz1            += tz;
1064             f[j_coord_offset+DIM*3+XX] -= tx;
1065             f[j_coord_offset+DIM*3+YY] -= ty;
1066             f[j_coord_offset+DIM*3+ZZ] -= tz;
1067
1068             /**************************
1069              * CALCULATE INTERACTIONS *
1070              **************************/
1071
1072             r21              = rsq21*rinv21;
1073
1074             /* Calculate table index by multiplying r with table scale and truncate to integer */
1075             rt               = r21*vftabscale;
1076             vfitab           = rt;
1077             vfeps            = rt-vfitab;
1078             vfitab           = 1*4*vfitab;
1079
1080             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1081             F                = vftab[vfitab+1];
1082             Geps             = vfeps*vftab[vfitab+2];
1083             Heps2            = vfeps*vfeps*vftab[vfitab+3];
1084             Fp               = F+Geps+Heps2;
1085             FF               = Fp+Geps+2.0*Heps2;
1086             felec            = -qq21*FF*vftabscale*rinv21;
1087
1088             fscal            = felec;
1089
1090             /* Calculate temporary vectorial force */
1091             tx               = fscal*dx21;
1092             ty               = fscal*dy21;
1093             tz               = fscal*dz21;
1094
1095             /* Update vectorial force */
1096             fix2            += tx;
1097             fiy2            += ty;
1098             fiz2            += tz;
1099             f[j_coord_offset+DIM*1+XX] -= tx;
1100             f[j_coord_offset+DIM*1+YY] -= ty;
1101             f[j_coord_offset+DIM*1+ZZ] -= tz;
1102
1103             /**************************
1104              * CALCULATE INTERACTIONS *
1105              **************************/
1106
1107             r22              = rsq22*rinv22;
1108
1109             /* Calculate table index by multiplying r with table scale and truncate to integer */
1110             rt               = r22*vftabscale;
1111             vfitab           = rt;
1112             vfeps            = rt-vfitab;
1113             vfitab           = 1*4*vfitab;
1114
1115             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1116             F                = vftab[vfitab+1];
1117             Geps             = vfeps*vftab[vfitab+2];
1118             Heps2            = vfeps*vfeps*vftab[vfitab+3];
1119             Fp               = F+Geps+Heps2;
1120             FF               = Fp+Geps+2.0*Heps2;
1121             felec            = -qq22*FF*vftabscale*rinv22;
1122
1123             fscal            = felec;
1124
1125             /* Calculate temporary vectorial force */
1126             tx               = fscal*dx22;
1127             ty               = fscal*dy22;
1128             tz               = fscal*dz22;
1129
1130             /* Update vectorial force */
1131             fix2            += tx;
1132             fiy2            += ty;
1133             fiz2            += tz;
1134             f[j_coord_offset+DIM*2+XX] -= tx;
1135             f[j_coord_offset+DIM*2+YY] -= ty;
1136             f[j_coord_offset+DIM*2+ZZ] -= tz;
1137
1138             /**************************
1139              * CALCULATE INTERACTIONS *
1140              **************************/
1141
1142             r23              = rsq23*rinv23;
1143
1144             /* Calculate table index by multiplying r with table scale and truncate to integer */
1145             rt               = r23*vftabscale;
1146             vfitab           = rt;
1147             vfeps            = rt-vfitab;
1148             vfitab           = 1*4*vfitab;
1149
1150             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1151             F                = vftab[vfitab+1];
1152             Geps             = vfeps*vftab[vfitab+2];
1153             Heps2            = vfeps*vfeps*vftab[vfitab+3];
1154             Fp               = F+Geps+Heps2;
1155             FF               = Fp+Geps+2.0*Heps2;
1156             felec            = -qq23*FF*vftabscale*rinv23;
1157
1158             fscal            = felec;
1159
1160             /* Calculate temporary vectorial force */
1161             tx               = fscal*dx23;
1162             ty               = fscal*dy23;
1163             tz               = fscal*dz23;
1164
1165             /* Update vectorial force */
1166             fix2            += tx;
1167             fiy2            += ty;
1168             fiz2            += tz;
1169             f[j_coord_offset+DIM*3+XX] -= tx;
1170             f[j_coord_offset+DIM*3+YY] -= ty;
1171             f[j_coord_offset+DIM*3+ZZ] -= tz;
1172
1173             /**************************
1174              * CALCULATE INTERACTIONS *
1175              **************************/
1176
1177             r31              = rsq31*rinv31;
1178
1179             /* Calculate table index by multiplying r with table scale and truncate to integer */
1180             rt               = r31*vftabscale;
1181             vfitab           = rt;
1182             vfeps            = rt-vfitab;
1183             vfitab           = 1*4*vfitab;
1184
1185             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1186             F                = vftab[vfitab+1];
1187             Geps             = vfeps*vftab[vfitab+2];
1188             Heps2            = vfeps*vfeps*vftab[vfitab+3];
1189             Fp               = F+Geps+Heps2;
1190             FF               = Fp+Geps+2.0*Heps2;
1191             felec            = -qq31*FF*vftabscale*rinv31;
1192
1193             fscal            = felec;
1194
1195             /* Calculate temporary vectorial force */
1196             tx               = fscal*dx31;
1197             ty               = fscal*dy31;
1198             tz               = fscal*dz31;
1199
1200             /* Update vectorial force */
1201             fix3            += tx;
1202             fiy3            += ty;
1203             fiz3            += tz;
1204             f[j_coord_offset+DIM*1+XX] -= tx;
1205             f[j_coord_offset+DIM*1+YY] -= ty;
1206             f[j_coord_offset+DIM*1+ZZ] -= tz;
1207
1208             /**************************
1209              * CALCULATE INTERACTIONS *
1210              **************************/
1211
1212             r32              = rsq32*rinv32;
1213
1214             /* Calculate table index by multiplying r with table scale and truncate to integer */
1215             rt               = r32*vftabscale;
1216             vfitab           = rt;
1217             vfeps            = rt-vfitab;
1218             vfitab           = 1*4*vfitab;
1219
1220             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1221             F                = vftab[vfitab+1];
1222             Geps             = vfeps*vftab[vfitab+2];
1223             Heps2            = vfeps*vfeps*vftab[vfitab+3];
1224             Fp               = F+Geps+Heps2;
1225             FF               = Fp+Geps+2.0*Heps2;
1226             felec            = -qq32*FF*vftabscale*rinv32;
1227
1228             fscal            = felec;
1229
1230             /* Calculate temporary vectorial force */
1231             tx               = fscal*dx32;
1232             ty               = fscal*dy32;
1233             tz               = fscal*dz32;
1234
1235             /* Update vectorial force */
1236             fix3            += tx;
1237             fiy3            += ty;
1238             fiz3            += tz;
1239             f[j_coord_offset+DIM*2+XX] -= tx;
1240             f[j_coord_offset+DIM*2+YY] -= ty;
1241             f[j_coord_offset+DIM*2+ZZ] -= tz;
1242
1243             /**************************
1244              * CALCULATE INTERACTIONS *
1245              **************************/
1246
1247             r33              = rsq33*rinv33;
1248
1249             /* Calculate table index by multiplying r with table scale and truncate to integer */
1250             rt               = r33*vftabscale;
1251             vfitab           = rt;
1252             vfeps            = rt-vfitab;
1253             vfitab           = 1*4*vfitab;
1254
1255             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1256             F                = vftab[vfitab+1];
1257             Geps             = vfeps*vftab[vfitab+2];
1258             Heps2            = vfeps*vfeps*vftab[vfitab+3];
1259             Fp               = F+Geps+Heps2;
1260             FF               = Fp+Geps+2.0*Heps2;
1261             felec            = -qq33*FF*vftabscale*rinv33;
1262
1263             fscal            = felec;
1264
1265             /* Calculate temporary vectorial force */
1266             tx               = fscal*dx33;
1267             ty               = fscal*dy33;
1268             tz               = fscal*dz33;
1269
1270             /* Update vectorial force */
1271             fix3            += tx;
1272             fiy3            += ty;
1273             fiz3            += tz;
1274             f[j_coord_offset+DIM*3+XX] -= tx;
1275             f[j_coord_offset+DIM*3+YY] -= ty;
1276             f[j_coord_offset+DIM*3+ZZ] -= tz;
1277
1278             /* Inner loop uses 360 flops */
1279         }
1280         /* End of innermost loop */
1281
1282         tx = ty = tz = 0;
1283         f[i_coord_offset+DIM*0+XX] += fix0;
1284         f[i_coord_offset+DIM*0+YY] += fiy0;
1285         f[i_coord_offset+DIM*0+ZZ] += fiz0;
1286         tx                         += fix0;
1287         ty                         += fiy0;
1288         tz                         += fiz0;
1289         f[i_coord_offset+DIM*1+XX] += fix1;
1290         f[i_coord_offset+DIM*1+YY] += fiy1;
1291         f[i_coord_offset+DIM*1+ZZ] += fiz1;
1292         tx                         += fix1;
1293         ty                         += fiy1;
1294         tz                         += fiz1;
1295         f[i_coord_offset+DIM*2+XX] += fix2;
1296         f[i_coord_offset+DIM*2+YY] += fiy2;
1297         f[i_coord_offset+DIM*2+ZZ] += fiz2;
1298         tx                         += fix2;
1299         ty                         += fiy2;
1300         tz                         += fiz2;
1301         f[i_coord_offset+DIM*3+XX] += fix3;
1302         f[i_coord_offset+DIM*3+YY] += fiy3;
1303         f[i_coord_offset+DIM*3+ZZ] += fiz3;
1304         tx                         += fix3;
1305         ty                         += fiy3;
1306         tz                         += fiz3;
1307         fshift[i_shift_offset+XX]  += tx;
1308         fshift[i_shift_offset+YY]  += ty;
1309         fshift[i_shift_offset+ZZ]  += tz;
1310
1311         /* Increment number of inner iterations */
1312         inneriter                  += j_index_end - j_index_start;
1313
1314         /* Outer loop uses 39 flops */
1315     }
1316
1317     /* Increment number of outer iterations */
1318     outeriter        += nri;
1319
1320     /* Update outer/inner flops */
1321
1322     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*39 + inneriter*360);
1323 }