src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecCSTab_VdwCSTab_GeomW4W4_c.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
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  17  * Lesser General Public License for more details.
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  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS c kernel generator.
  37  */
  38 #include "config.h"
  39
  40 #include <math.h>
  41
  42 #include "../nb_kernel.h"
  43 #include "gromacs/legacyheaders/types/simple.h"
  44 #include "gromacs/math/vec.h"
  45 #include "gromacs/legacyheaders/nrnb.h"
  46
  47 /*
  48  * Gromacs nonbonded kernel:   nb_kernel_ElecCSTab_VdwCSTab_GeomW4W4_VF_c
  49  * Electrostatics interaction: CubicSplineTable
  50  * VdW interaction:            CubicSplineTable
  51  * Geometry:                   Water4-Water4
  52  * Calculate force/pot:        PotentialAndForce
  53  */
  54 void
  55 nb_kernel_ElecCSTab_VdwCSTab_GeomW4W4_VF_c
  56                     (t_nblist                    * gmx_restrict       nlist,
  57                      rvec                        * gmx_restrict          xx,
  58                      rvec                        * gmx_restrict          ff,
  59                      t_forcerec                  * gmx_restrict          fr,
  60                      t_mdatoms                   * gmx_restrict     mdatoms,
  61                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  62                      t_nrnb                      * gmx_restrict        nrnb)
  63 {
  64     int              i_shift_offset,i_coord_offset,j_coord_offset;
  65     int              j_index_start,j_index_end;
  66     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
  67     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
  68     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  69     real             *shiftvec,*fshift,*x,*f;
  70     int              vdwioffset0;
  71     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  72     int              vdwioffset1;
  73     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  74     int              vdwioffset2;
  75     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  76     int              vdwioffset3;
  77     real             ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  78     int              vdwjidx0;
  79     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  80     int              vdwjidx1;
  81     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  82     int              vdwjidx2;
  83     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  84     int              vdwjidx3;
  85     real             jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
  86     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
  87     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
  88     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
  89     real             dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13,cexp1_13,cexp2_13;
  90     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
  91     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
  92     real             dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23,cexp1_23,cexp2_23;
  93     real             dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31,cexp1_31,cexp2_31;
  94     real             dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32,cexp1_32,cexp2_32;
  95     real             dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33,cexp1_33,cexp2_33;
  96     real             velec,felec,velecsum,facel,crf,krf,krf2;
  97     real             *charge;
  98     int              nvdwtype;
  99     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 100     int              *vdwtype;
 101     real             *vdwparam;
 102     int              vfitab;
 103     real             rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF;
 104     real             *vftab;
 105
 106     x                = xx[0];
 107     f                = ff[0];
 108
 109     nri              = nlist->nri;
 110     iinr             = nlist->iinr;
 111     jindex           = nlist->jindex;
 112     jjnr             = nlist->jjnr;
 113     shiftidx         = nlist->shift;
 114     gid              = nlist->gid;
 115     shiftvec         = fr->shift_vec[0];
 116     fshift           = fr->fshift[0];
 117     facel            = fr->epsfac;
 118     charge           = mdatoms->chargeA;
 119     nvdwtype         = fr->ntype;
 120     vdwparam         = fr->nbfp;
 121     vdwtype          = mdatoms->typeA;
 122
 123     vftab            = kernel_data->table_elec_vdw->data;
 124     vftabscale       = kernel_data->table_elec_vdw->scale;
 125
 126     /* Setup water-specific parameters */
 127     inr              = nlist->iinr[0];
 128     iq1              = facel*charge[inr+1];
 129     iq2              = facel*charge[inr+2];
 130     iq3              = facel*charge[inr+3];
 131     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 132
 133     jq1              = charge[inr+1];
 134     jq2              = charge[inr+2];
 135     jq3              = charge[inr+3];
 136     vdwjidx0         = 2*vdwtype[inr+0];
 137     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 138     c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 139     qq11             = iq1*jq1;
 140     qq12             = iq1*jq2;
 141     qq13             = iq1*jq3;
 142     qq21             = iq2*jq1;
 143     qq22             = iq2*jq2;
 144     qq23             = iq2*jq3;
 145     qq31             = iq3*jq1;
 146     qq32             = iq3*jq2;
 147     qq33             = iq3*jq3;
 148
 149     outeriter        = 0;
 150     inneriter        = 0;
 151
 152     /* Start outer loop over neighborlists */
 153     for(iidx=0; iidx<nri; iidx++)
 154     {
 155         /* Load shift vector for this list */
 156         i_shift_offset   = DIM*shiftidx[iidx];
 157         shX              = shiftvec[i_shift_offset+XX];
 158         shY              = shiftvec[i_shift_offset+YY];
 159         shZ              = shiftvec[i_shift_offset+ZZ];
 160
 161         /* Load limits for loop over neighbors */
 162         j_index_start    = jindex[iidx];
 163         j_index_end      = jindex[iidx+1];
 164
 165         /* Get outer coordinate index */
 166         inr              = iinr[iidx];
 167         i_coord_offset   = DIM*inr;
 168
 169         /* Load i particle coords and add shift vector */
 170         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 171         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 172         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 173         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 174         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 175         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 176         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 177         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 178         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 179         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 180         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 181         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 182
 183         fix0             = 0.0;
 184         fiy0             = 0.0;
 185         fiz0             = 0.0;
 186         fix1             = 0.0;
 187         fiy1             = 0.0;
 188         fiz1             = 0.0;
 189         fix2             = 0.0;
 190         fiy2             = 0.0;
 191         fiz2             = 0.0;
 192         fix3             = 0.0;
 193         fiy3             = 0.0;
 194         fiz3             = 0.0;
 195
 196         /* Reset potential sums */
 197         velecsum         = 0.0;
 198         vvdwsum          = 0.0;
 199
 200         /* Start inner kernel loop */
 201         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 202         {
 203             /* Get j neighbor index, and coordinate index */
 204             jnr              = jjnr[jidx];
 205             j_coord_offset   = DIM*jnr;
 206
 207             /* load j atom coordinates */
 208             jx0              = x[j_coord_offset+DIM*0+XX];
 209             jy0              = x[j_coord_offset+DIM*0+YY];
 210             jz0              = x[j_coord_offset+DIM*0+ZZ];
 211             jx1              = x[j_coord_offset+DIM*1+XX];
 212             jy1              = x[j_coord_offset+DIM*1+YY];
 213             jz1              = x[j_coord_offset+DIM*1+ZZ];
 214             jx2              = x[j_coord_offset+DIM*2+XX];
 215             jy2              = x[j_coord_offset+DIM*2+YY];
 216             jz2              = x[j_coord_offset+DIM*2+ZZ];
 217             jx3              = x[j_coord_offset+DIM*3+XX];
 218             jy3              = x[j_coord_offset+DIM*3+YY];
 219             jz3              = x[j_coord_offset+DIM*3+ZZ];
 220
 221             /* Calculate displacement vector */
 222             dx00             = ix0 - jx0;
 223             dy00             = iy0 - jy0;
 224             dz00             = iz0 - jz0;
 225             dx11             = ix1 - jx1;
 226             dy11             = iy1 - jy1;
 227             dz11             = iz1 - jz1;
 228             dx12             = ix1 - jx2;
 229             dy12             = iy1 - jy2;
 230             dz12             = iz1 - jz2;
 231             dx13             = ix1 - jx3;
 232             dy13             = iy1 - jy3;
 233             dz13             = iz1 - jz3;
 234             dx21             = ix2 - jx1;
 235             dy21             = iy2 - jy1;
 236             dz21             = iz2 - jz1;
 237             dx22             = ix2 - jx2;
 238             dy22             = iy2 - jy2;
 239             dz22             = iz2 - jz2;
 240             dx23             = ix2 - jx3;
 241             dy23             = iy2 - jy3;
 242             dz23             = iz2 - jz3;
 243             dx31             = ix3 - jx1;
 244             dy31             = iy3 - jy1;
 245             dz31             = iz3 - jz1;
 246             dx32             = ix3 - jx2;
 247             dy32             = iy3 - jy2;
 248             dz32             = iz3 - jz2;
 249             dx33             = ix3 - jx3;
 250             dy33             = iy3 - jy3;
 251             dz33             = iz3 - jz3;
 252
 253             /* Calculate squared distance and things based on it */
 254             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 255             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 256             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 257             rsq13            = dx13*dx13+dy13*dy13+dz13*dz13;
 258             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 259             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 260             rsq23            = dx23*dx23+dy23*dy23+dz23*dz23;
 261             rsq31            = dx31*dx31+dy31*dy31+dz31*dz31;
 262             rsq32            = dx32*dx32+dy32*dy32+dz32*dz32;
 263             rsq33            = dx33*dx33+dy33*dy33+dz33*dz33;
 264
 265             rinv00           = gmx_invsqrt(rsq00);
 266             rinv11           = gmx_invsqrt(rsq11);
 267             rinv12           = gmx_invsqrt(rsq12);
 268             rinv13           = gmx_invsqrt(rsq13);
 269             rinv21           = gmx_invsqrt(rsq21);
 270             rinv22           = gmx_invsqrt(rsq22);
 271             rinv23           = gmx_invsqrt(rsq23);
 272             rinv31           = gmx_invsqrt(rsq31);
 273             rinv32           = gmx_invsqrt(rsq32);
 274             rinv33           = gmx_invsqrt(rsq33);
 275
 276             /**************************
 277              * CALCULATE INTERACTIONS *
 278              **************************/
 279
 280             r00              = rsq00*rinv00;
 281
 282             /* Calculate table index by multiplying r with table scale and truncate to integer */
 283             rt               = r00*vftabscale;
 284             vfitab           = rt;
 285             vfeps            = rt-vfitab;
 286             vfitab           = 3*4*vfitab;
 287
 288             /* CUBIC SPLINE TABLE DISPERSION */
 289             vfitab          += 4;
 290             Y                = vftab[vfitab];
 291             F                = vftab[vfitab+1];
 292             Geps             = vfeps*vftab[vfitab+2];
 293             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 294             Fp               = F+Geps+Heps2;
 295             VV               = Y+vfeps*Fp;
 296             vvdw6            = c6_00*VV;
 297             FF               = Fp+Geps+2.0*Heps2;
 298             fvdw6            = c6_00*FF;
 299
 300             /* CUBIC SPLINE TABLE REPULSION */
 301             Y                = vftab[vfitab+4];
 302             F                = vftab[vfitab+5];
 303             Geps             = vfeps*vftab[vfitab+6];
 304             Heps2            = vfeps*vfeps*vftab[vfitab+7];
 305             Fp               = F+Geps+Heps2;
 306             VV               = Y+vfeps*Fp;
 307             vvdw12           = c12_00*VV;
 308             FF               = Fp+Geps+2.0*Heps2;
 309             fvdw12           = c12_00*FF;
 310             vvdw             = vvdw12+vvdw6;
 311             fvdw             = -(fvdw6+fvdw12)*vftabscale*rinv00;
 312
 313             /* Update potential sums from outer loop */
 314             vvdwsum         += vvdw;
 315
 316             fscal            = fvdw;
 317
 318             /* Calculate temporary vectorial force */
 319             tx               = fscal*dx00;
 320             ty               = fscal*dy00;
 321             tz               = fscal*dz00;
 322
 323             /* Update vectorial force */
 324             fix0            += tx;
 325             fiy0            += ty;
 326             fiz0            += tz;
 327             f[j_coord_offset+DIM*0+XX] -= tx;
 328             f[j_coord_offset+DIM*0+YY] -= ty;
 329             f[j_coord_offset+DIM*0+ZZ] -= tz;
 330
 331             /**************************
 332              * CALCULATE INTERACTIONS *
 333              **************************/
 334
 335             r11              = rsq11*rinv11;
 336
 337             /* Calculate table index by multiplying r with table scale and truncate to integer */
 338             rt               = r11*vftabscale;
 339             vfitab           = rt;
 340             vfeps            = rt-vfitab;
 341             vfitab           = 3*4*vfitab;
 342
 343             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 344             Y                = vftab[vfitab];
 345             F                = vftab[vfitab+1];
 346             Geps             = vfeps*vftab[vfitab+2];
 347             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 348             Fp               = F+Geps+Heps2;
 349             VV               = Y+vfeps*Fp;
 350             velec            = qq11*VV;
 351             FF               = Fp+Geps+2.0*Heps2;
 352             felec            = -qq11*FF*vftabscale*rinv11;
 353
 354             /* Update potential sums from outer loop */
 355             velecsum        += velec;
 356
 357             fscal            = felec;
 358
 359             /* Calculate temporary vectorial force */
 360             tx               = fscal*dx11;
 361             ty               = fscal*dy11;
 362             tz               = fscal*dz11;
 363
 364             /* Update vectorial force */
 365             fix1            += tx;
 366             fiy1            += ty;
 367             fiz1            += tz;
 368             f[j_coord_offset+DIM*1+XX] -= tx;
 369             f[j_coord_offset+DIM*1+YY] -= ty;
 370             f[j_coord_offset+DIM*1+ZZ] -= tz;
 371
 372             /**************************
 373              * CALCULATE INTERACTIONS *
 374              **************************/
 375
 376             r12              = rsq12*rinv12;
 377
 378             /* Calculate table index by multiplying r with table scale and truncate to integer */
 379             rt               = r12*vftabscale;
 380             vfitab           = rt;
 381             vfeps            = rt-vfitab;
 382             vfitab           = 3*4*vfitab;
 383
 384             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 385             Y                = vftab[vfitab];
 386             F                = vftab[vfitab+1];
 387             Geps             = vfeps*vftab[vfitab+2];
 388             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 389             Fp               = F+Geps+Heps2;
 390             VV               = Y+vfeps*Fp;
 391             velec            = qq12*VV;
 392             FF               = Fp+Geps+2.0*Heps2;
 393             felec            = -qq12*FF*vftabscale*rinv12;
 394
 395             /* Update potential sums from outer loop */
 396             velecsum        += velec;
 397
 398             fscal            = felec;
 399
 400             /* Calculate temporary vectorial force */
 401             tx               = fscal*dx12;
 402             ty               = fscal*dy12;
 403             tz               = fscal*dz12;
 404
 405             /* Update vectorial force */
 406             fix1            += tx;
 407             fiy1            += ty;
 408             fiz1            += tz;
 409             f[j_coord_offset+DIM*2+XX] -= tx;
 410             f[j_coord_offset+DIM*2+YY] -= ty;
 411             f[j_coord_offset+DIM*2+ZZ] -= tz;
 412
 413             /**************************
 414              * CALCULATE INTERACTIONS *
 415              **************************/
 416
 417             r13              = rsq13*rinv13;
 418
 419             /* Calculate table index by multiplying r with table scale and truncate to integer */
 420             rt               = r13*vftabscale;
 421             vfitab           = rt;
 422             vfeps            = rt-vfitab;
 423             vfitab           = 3*4*vfitab;
 424
 425             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 426             Y                = vftab[vfitab];
 427             F                = vftab[vfitab+1];
 428             Geps             = vfeps*vftab[vfitab+2];
 429             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 430             Fp               = F+Geps+Heps2;
 431             VV               = Y+vfeps*Fp;
 432             velec            = qq13*VV;
 433             FF               = Fp+Geps+2.0*Heps2;
 434             felec            = -qq13*FF*vftabscale*rinv13;
 435
 436             /* Update potential sums from outer loop */
 437             velecsum        += velec;
 438
 439             fscal            = felec;
 440
 441             /* Calculate temporary vectorial force */
 442             tx               = fscal*dx13;
 443             ty               = fscal*dy13;
 444             tz               = fscal*dz13;
 445
 446             /* Update vectorial force */
 447             fix1            += tx;
 448             fiy1            += ty;
 449             fiz1            += tz;
 450             f[j_coord_offset+DIM*3+XX] -= tx;
 451             f[j_coord_offset+DIM*3+YY] -= ty;
 452             f[j_coord_offset+DIM*3+ZZ] -= tz;
 453
 454             /**************************
 455              * CALCULATE INTERACTIONS *
 456              **************************/
 457
 458             r21              = rsq21*rinv21;
 459
 460             /* Calculate table index by multiplying r with table scale and truncate to integer */
 461             rt               = r21*vftabscale;
 462             vfitab           = rt;
 463             vfeps            = rt-vfitab;
 464             vfitab           = 3*4*vfitab;
 465
 466             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 467             Y                = vftab[vfitab];
 468             F                = vftab[vfitab+1];
 469             Geps             = vfeps*vftab[vfitab+2];
 470             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 471             Fp               = F+Geps+Heps2;
 472             VV               = Y+vfeps*Fp;
 473             velec            = qq21*VV;
 474             FF               = Fp+Geps+2.0*Heps2;
 475             felec            = -qq21*FF*vftabscale*rinv21;
 476
 477             /* Update potential sums from outer loop */
 478             velecsum        += velec;
 479
 480             fscal            = felec;
 481
 482             /* Calculate temporary vectorial force */
 483             tx               = fscal*dx21;
 484             ty               = fscal*dy21;
 485             tz               = fscal*dz21;
 486
 487             /* Update vectorial force */
 488             fix2            += tx;
 489             fiy2            += ty;
 490             fiz2            += tz;
 491             f[j_coord_offset+DIM*1+XX] -= tx;
 492             f[j_coord_offset+DIM*1+YY] -= ty;
 493             f[j_coord_offset+DIM*1+ZZ] -= tz;
 494
 495             /**************************
 496              * CALCULATE INTERACTIONS *
 497              **************************/
 498
 499             r22              = rsq22*rinv22;
 500
 501             /* Calculate table index by multiplying r with table scale and truncate to integer */
 502             rt               = r22*vftabscale;
 503             vfitab           = rt;
 504             vfeps            = rt-vfitab;
 505             vfitab           = 3*4*vfitab;
 506
 507             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 508             Y                = vftab[vfitab];
 509             F                = vftab[vfitab+1];
 510             Geps             = vfeps*vftab[vfitab+2];
 511             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 512             Fp               = F+Geps+Heps2;
 513             VV               = Y+vfeps*Fp;
 514             velec            = qq22*VV;
 515             FF               = Fp+Geps+2.0*Heps2;
 516             felec            = -qq22*FF*vftabscale*rinv22;
 517
 518             /* Update potential sums from outer loop */
 519             velecsum        += velec;
 520
 521             fscal            = felec;
 522
 523             /* Calculate temporary vectorial force */
 524             tx               = fscal*dx22;
 525             ty               = fscal*dy22;
 526             tz               = fscal*dz22;
 527
 528             /* Update vectorial force */
 529             fix2            += tx;
 530             fiy2            += ty;
 531             fiz2            += tz;
 532             f[j_coord_offset+DIM*2+XX] -= tx;
 533             f[j_coord_offset+DIM*2+YY] -= ty;
 534             f[j_coord_offset+DIM*2+ZZ] -= tz;
 535
 536             /**************************
 537              * CALCULATE INTERACTIONS *
 538              **************************/
 539
 540             r23              = rsq23*rinv23;
 541
 542             /* Calculate table index by multiplying r with table scale and truncate to integer */
 543             rt               = r23*vftabscale;
 544             vfitab           = rt;
 545             vfeps            = rt-vfitab;
 546             vfitab           = 3*4*vfitab;
 547
 548             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 549             Y                = vftab[vfitab];
 550             F                = vftab[vfitab+1];
 551             Geps             = vfeps*vftab[vfitab+2];
 552             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 553             Fp               = F+Geps+Heps2;
 554             VV               = Y+vfeps*Fp;
 555             velec            = qq23*VV;
 556             FF               = Fp+Geps+2.0*Heps2;
 557             felec            = -qq23*FF*vftabscale*rinv23;
 558
 559             /* Update potential sums from outer loop */
 560             velecsum        += velec;
 561
 562             fscal            = felec;
 563
 564             /* Calculate temporary vectorial force */
 565             tx               = fscal*dx23;
 566             ty               = fscal*dy23;
 567             tz               = fscal*dz23;
 568
 569             /* Update vectorial force */
 570             fix2            += tx;
 571             fiy2            += ty;
 572             fiz2            += tz;
 573             f[j_coord_offset+DIM*3+XX] -= tx;
 574             f[j_coord_offset+DIM*3+YY] -= ty;
 575             f[j_coord_offset+DIM*3+ZZ] -= tz;
 576
 577             /**************************
 578              * CALCULATE INTERACTIONS *
 579              **************************/
 580
 581             r31              = rsq31*rinv31;
 582
 583             /* Calculate table index by multiplying r with table scale and truncate to integer */
 584             rt               = r31*vftabscale;
 585             vfitab           = rt;
 586             vfeps            = rt-vfitab;
 587             vfitab           = 3*4*vfitab;
 588
 589             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 590             Y                = vftab[vfitab];
 591             F                = vftab[vfitab+1];
 592             Geps             = vfeps*vftab[vfitab+2];
 593             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 594             Fp               = F+Geps+Heps2;
 595             VV               = Y+vfeps*Fp;
 596             velec            = qq31*VV;
 597             FF               = Fp+Geps+2.0*Heps2;
 598             felec            = -qq31*FF*vftabscale*rinv31;
 599
 600             /* Update potential sums from outer loop */
 601             velecsum        += velec;
 602
 603             fscal            = felec;
 604
 605             /* Calculate temporary vectorial force */
 606             tx               = fscal*dx31;
 607             ty               = fscal*dy31;
 608             tz               = fscal*dz31;
 609
 610             /* Update vectorial force */
 611             fix3            += tx;
 612             fiy3            += ty;
 613             fiz3            += tz;
 614             f[j_coord_offset+DIM*1+XX] -= tx;
 615             f[j_coord_offset+DIM*1+YY] -= ty;
 616             f[j_coord_offset+DIM*1+ZZ] -= tz;
 617
 618             /**************************
 619              * CALCULATE INTERACTIONS *
 620              **************************/
 621
 622             r32              = rsq32*rinv32;
 623
 624             /* Calculate table index by multiplying r with table scale and truncate to integer */
 625             rt               = r32*vftabscale;
 626             vfitab           = rt;
 627             vfeps            = rt-vfitab;
 628             vfitab           = 3*4*vfitab;
 629
 630             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 631             Y                = vftab[vfitab];
 632             F                = vftab[vfitab+1];
 633             Geps             = vfeps*vftab[vfitab+2];
 634             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 635             Fp               = F+Geps+Heps2;
 636             VV               = Y+vfeps*Fp;
 637             velec            = qq32*VV;
 638             FF               = Fp+Geps+2.0*Heps2;
 639             felec            = -qq32*FF*vftabscale*rinv32;
 640
 641             /* Update potential sums from outer loop */
 642             velecsum        += velec;
 643
 644             fscal            = felec;
 645
 646             /* Calculate temporary vectorial force */
 647             tx               = fscal*dx32;
 648             ty               = fscal*dy32;
 649             tz               = fscal*dz32;
 650
 651             /* Update vectorial force */
 652             fix3            += tx;
 653             fiy3            += ty;
 654             fiz3            += tz;
 655             f[j_coord_offset+DIM*2+XX] -= tx;
 656             f[j_coord_offset+DIM*2+YY] -= ty;
 657             f[j_coord_offset+DIM*2+ZZ] -= tz;
 658
 659             /**************************
 660              * CALCULATE INTERACTIONS *
 661              **************************/
 662
 663             r33              = rsq33*rinv33;
 664
 665             /* Calculate table index by multiplying r with table scale and truncate to integer */
 666             rt               = r33*vftabscale;
 667             vfitab           = rt;
 668             vfeps            = rt-vfitab;
 669             vfitab           = 3*4*vfitab;
 670
 671             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 672             Y                = vftab[vfitab];
 673             F                = vftab[vfitab+1];
 674             Geps             = vfeps*vftab[vfitab+2];
 675             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 676             Fp               = F+Geps+Heps2;
 677             VV               = Y+vfeps*Fp;
 678             velec            = qq33*VV;
 679             FF               = Fp+Geps+2.0*Heps2;
 680             felec            = -qq33*FF*vftabscale*rinv33;
 681
 682             /* Update potential sums from outer loop */
 683             velecsum        += velec;
 684
 685             fscal            = felec;
 686
 687             /* Calculate temporary vectorial force */
 688             tx               = fscal*dx33;
 689             ty               = fscal*dy33;
 690             tz               = fscal*dz33;
 691
 692             /* Update vectorial force */
 693             fix3            += tx;
 694             fiy3            += ty;
 695             fiz3            += tz;
 696             f[j_coord_offset+DIM*3+XX] -= tx;
 697             f[j_coord_offset+DIM*3+YY] -= ty;
 698             f[j_coord_offset+DIM*3+ZZ] -= tz;
 699
 700             /* Inner loop uses 424 flops */
 701         }
 702         /* End of innermost loop */
 703
 704         tx = ty = tz = 0;
 705         f[i_coord_offset+DIM*0+XX] += fix0;
 706         f[i_coord_offset+DIM*0+YY] += fiy0;
 707         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 708         tx                         += fix0;
 709         ty                         += fiy0;
 710         tz                         += fiz0;
 711         f[i_coord_offset+DIM*1+XX] += fix1;
 712         f[i_coord_offset+DIM*1+YY] += fiy1;
 713         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 714         tx                         += fix1;
 715         ty                         += fiy1;
 716         tz                         += fiz1;
 717         f[i_coord_offset+DIM*2+XX] += fix2;
 718         f[i_coord_offset+DIM*2+YY] += fiy2;
 719         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 720         tx                         += fix2;
 721         ty                         += fiy2;
 722         tz                         += fiz2;
 723         f[i_coord_offset+DIM*3+XX] += fix3;
 724         f[i_coord_offset+DIM*3+YY] += fiy3;
 725         f[i_coord_offset+DIM*3+ZZ] += fiz3;
 726         tx                         += fix3;
 727         ty                         += fiy3;
 728         tz                         += fiz3;
 729         fshift[i_shift_offset+XX]  += tx;
 730         fshift[i_shift_offset+YY]  += ty;
 731         fshift[i_shift_offset+ZZ]  += tz;
 732
 733         ggid                        = gid[iidx];
 734         /* Update potential energies */
 735         kernel_data->energygrp_elec[ggid] += velecsum;
 736         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 737
 738         /* Increment number of inner iterations */
 739         inneriter                  += j_index_end - j_index_start;
 740
 741         /* Outer loop uses 41 flops */
 742     }
 743
 744     /* Increment number of outer iterations */
 745     outeriter        += nri;
 746
 747     /* Update outer/inner flops */
 748
 749     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*41 + inneriter*424);
 750 }
 751 /*
 752  * Gromacs nonbonded kernel:   nb_kernel_ElecCSTab_VdwCSTab_GeomW4W4_F_c
 753  * Electrostatics interaction: CubicSplineTable
 754  * VdW interaction:            CubicSplineTable
 755  * Geometry:                   Water4-Water4
 756  * Calculate force/pot:        Force
 757  */
 758 void
 759 nb_kernel_ElecCSTab_VdwCSTab_GeomW4W4_F_c
 760                     (t_nblist                    * gmx_restrict       nlist,
 761                      rvec                        * gmx_restrict          xx,
 762                      rvec                        * gmx_restrict          ff,
 763                      t_forcerec                  * gmx_restrict          fr,
 764                      t_mdatoms                   * gmx_restrict     mdatoms,
 765                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 766                      t_nrnb                      * gmx_restrict        nrnb)
 767 {
 768     int              i_shift_offset,i_coord_offset,j_coord_offset;
 769     int              j_index_start,j_index_end;
 770     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 771     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 772     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 773     real             *shiftvec,*fshift,*x,*f;
 774     int              vdwioffset0;
 775     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 776     int              vdwioffset1;
 777     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 778     int              vdwioffset2;
 779     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 780     int              vdwioffset3;
 781     real             ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 782     int              vdwjidx0;
 783     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 784     int              vdwjidx1;
 785     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
 786     int              vdwjidx2;
 787     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
 788     int              vdwjidx3;
 789     real             jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
 790     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 791     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
 792     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
 793     real             dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13,cexp1_13,cexp2_13;
 794     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
 795     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
 796     real             dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23,cexp1_23,cexp2_23;
 797     real             dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31,cexp1_31,cexp2_31;
 798     real             dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32,cexp1_32,cexp2_32;
 799     real             dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33,cexp1_33,cexp2_33;
 800     real             velec,felec,velecsum,facel,crf,krf,krf2;
 801     real             *charge;
 802     int              nvdwtype;
 803     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 804     int              *vdwtype;
 805     real             *vdwparam;
 806     int              vfitab;
 807     real             rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF;
 808     real             *vftab;
 809
 810     x                = xx[0];
 811     f                = ff[0];
 812
 813     nri              = nlist->nri;
 814     iinr             = nlist->iinr;
 815     jindex           = nlist->jindex;
 816     jjnr             = nlist->jjnr;
 817     shiftidx         = nlist->shift;
 818     gid              = nlist->gid;
 819     shiftvec         = fr->shift_vec[0];
 820     fshift           = fr->fshift[0];
 821     facel            = fr->epsfac;
 822     charge           = mdatoms->chargeA;
 823     nvdwtype         = fr->ntype;
 824     vdwparam         = fr->nbfp;
 825     vdwtype          = mdatoms->typeA;
 826
 827     vftab            = kernel_data->table_elec_vdw->data;
 828     vftabscale       = kernel_data->table_elec_vdw->scale;
 829
 830     /* Setup water-specific parameters */
 831     inr              = nlist->iinr[0];
 832     iq1              = facel*charge[inr+1];
 833     iq2              = facel*charge[inr+2];
 834     iq3              = facel*charge[inr+3];
 835     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 836
 837     jq1              = charge[inr+1];
 838     jq2              = charge[inr+2];
 839     jq3              = charge[inr+3];
 840     vdwjidx0         = 2*vdwtype[inr+0];
 841     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 842     c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 843     qq11             = iq1*jq1;
 844     qq12             = iq1*jq2;
 845     qq13             = iq1*jq3;
 846     qq21             = iq2*jq1;
 847     qq22             = iq2*jq2;
 848     qq23             = iq2*jq3;
 849     qq31             = iq3*jq1;
 850     qq32             = iq3*jq2;
 851     qq33             = iq3*jq3;
 852
 853     outeriter        = 0;
 854     inneriter        = 0;
 855
 856     /* Start outer loop over neighborlists */
 857     for(iidx=0; iidx<nri; iidx++)
 858     {
 859         /* Load shift vector for this list */
 860         i_shift_offset   = DIM*shiftidx[iidx];
 861         shX              = shiftvec[i_shift_offset+XX];
 862         shY              = shiftvec[i_shift_offset+YY];
 863         shZ              = shiftvec[i_shift_offset+ZZ];
 864
 865         /* Load limits for loop over neighbors */
 866         j_index_start    = jindex[iidx];
 867         j_index_end      = jindex[iidx+1];
 868
 869         /* Get outer coordinate index */
 870         inr              = iinr[iidx];
 871         i_coord_offset   = DIM*inr;
 872
 873         /* Load i particle coords and add shift vector */
 874         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 875         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 876         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 877         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 878         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 879         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 880         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 881         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 882         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 883         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 884         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 885         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 886
 887         fix0             = 0.0;
 888         fiy0             = 0.0;
 889         fiz0             = 0.0;
 890         fix1             = 0.0;
 891         fiy1             = 0.0;
 892         fiz1             = 0.0;
 893         fix2             = 0.0;
 894         fiy2             = 0.0;
 895         fiz2             = 0.0;
 896         fix3             = 0.0;
 897         fiy3             = 0.0;
 898         fiz3             = 0.0;
 899
 900         /* Start inner kernel loop */
 901         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 902         {
 903             /* Get j neighbor index, and coordinate index */
 904             jnr              = jjnr[jidx];
 905             j_coord_offset   = DIM*jnr;
 906
 907             /* load j atom coordinates */
 908             jx0              = x[j_coord_offset+DIM*0+XX];
 909             jy0              = x[j_coord_offset+DIM*0+YY];
 910             jz0              = x[j_coord_offset+DIM*0+ZZ];
 911             jx1              = x[j_coord_offset+DIM*1+XX];
 912             jy1              = x[j_coord_offset+DIM*1+YY];
 913             jz1              = x[j_coord_offset+DIM*1+ZZ];
 914             jx2              = x[j_coord_offset+DIM*2+XX];
 915             jy2              = x[j_coord_offset+DIM*2+YY];
 916             jz2              = x[j_coord_offset+DIM*2+ZZ];
 917             jx3              = x[j_coord_offset+DIM*3+XX];
 918             jy3              = x[j_coord_offset+DIM*3+YY];
 919             jz3              = x[j_coord_offset+DIM*3+ZZ];
 920
 921             /* Calculate displacement vector */
 922             dx00             = ix0 - jx0;
 923             dy00             = iy0 - jy0;
 924             dz00             = iz0 - jz0;
 925             dx11             = ix1 - jx1;
 926             dy11             = iy1 - jy1;
 927             dz11             = iz1 - jz1;
 928             dx12             = ix1 - jx2;
 929             dy12             = iy1 - jy2;
 930             dz12             = iz1 - jz2;
 931             dx13             = ix1 - jx3;
 932             dy13             = iy1 - jy3;
 933             dz13             = iz1 - jz3;
 934             dx21             = ix2 - jx1;
 935             dy21             = iy2 - jy1;
 936             dz21             = iz2 - jz1;
 937             dx22             = ix2 - jx2;
 938             dy22             = iy2 - jy2;
 939             dz22             = iz2 - jz2;
 940             dx23             = ix2 - jx3;
 941             dy23             = iy2 - jy3;
 942             dz23             = iz2 - jz3;
 943             dx31             = ix3 - jx1;
 944             dy31             = iy3 - jy1;
 945             dz31             = iz3 - jz1;
 946             dx32             = ix3 - jx2;
 947             dy32             = iy3 - jy2;
 948             dz32             = iz3 - jz2;
 949             dx33             = ix3 - jx3;
 950             dy33             = iy3 - jy3;
 951             dz33             = iz3 - jz3;
 952
 953             /* Calculate squared distance and things based on it */
 954             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 955             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 956             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 957             rsq13            = dx13*dx13+dy13*dy13+dz13*dz13;
 958             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 959             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 960             rsq23            = dx23*dx23+dy23*dy23+dz23*dz23;
 961             rsq31            = dx31*dx31+dy31*dy31+dz31*dz31;
 962             rsq32            = dx32*dx32+dy32*dy32+dz32*dz32;
 963             rsq33            = dx33*dx33+dy33*dy33+dz33*dz33;
 964
 965             rinv00           = gmx_invsqrt(rsq00);
 966             rinv11           = gmx_invsqrt(rsq11);
 967             rinv12           = gmx_invsqrt(rsq12);
 968             rinv13           = gmx_invsqrt(rsq13);
 969             rinv21           = gmx_invsqrt(rsq21);
 970             rinv22           = gmx_invsqrt(rsq22);
 971             rinv23           = gmx_invsqrt(rsq23);
 972             rinv31           = gmx_invsqrt(rsq31);
 973             rinv32           = gmx_invsqrt(rsq32);
 974             rinv33           = gmx_invsqrt(rsq33);
 975
 976             /**************************
 977              * CALCULATE INTERACTIONS *
 978              **************************/
 979
 980             r00              = rsq00*rinv00;
 981
 982             /* Calculate table index by multiplying r with table scale and truncate to integer */
 983             rt               = r00*vftabscale;
 984             vfitab           = rt;
 985             vfeps            = rt-vfitab;
 986             vfitab           = 3*4*vfitab;
 987
 988             /* CUBIC SPLINE TABLE DISPERSION */
 989             vfitab          += 4;
 990             F                = vftab[vfitab+1];
 991             Geps             = vfeps*vftab[vfitab+2];
 992             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 993             Fp               = F+Geps+Heps2;
 994             FF               = Fp+Geps+2.0*Heps2;
 995             fvdw6            = c6_00*FF;
 996
 997             /* CUBIC SPLINE TABLE REPULSION */
 998             F                = vftab[vfitab+5];
 999             Geps             = vfeps*vftab[vfitab+6];
1000             Heps2            = vfeps*vfeps*vftab[vfitab+7];
1001             Fp               = F+Geps+Heps2;
1002             FF               = Fp+Geps+2.0*Heps2;
1003             fvdw12           = c12_00*FF;
1004             fvdw             = -(fvdw6+fvdw12)*vftabscale*rinv00;
1005
1006             fscal            = fvdw;
1007
1008             /* Calculate temporary vectorial force */
1009             tx               = fscal*dx00;
1010             ty               = fscal*dy00;
1011             tz               = fscal*dz00;
1012
1013             /* Update vectorial force */
1014             fix0            += tx;
1015             fiy0            += ty;
1016             fiz0            += tz;
1017             f[j_coord_offset+DIM*0+XX] -= tx;
1018             f[j_coord_offset+DIM*0+YY] -= ty;
1019             f[j_coord_offset+DIM*0+ZZ] -= tz;
1020
1021             /**************************
1022              * CALCULATE INTERACTIONS *
1023              **************************/
1024
1025             r11              = rsq11*rinv11;
1026
1027             /* Calculate table index by multiplying r with table scale and truncate to integer */
1028             rt               = r11*vftabscale;
1029             vfitab           = rt;
1030             vfeps            = rt-vfitab;
1031             vfitab           = 3*4*vfitab;
1032
1033             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1034             F                = vftab[vfitab+1];
1035             Geps             = vfeps*vftab[vfitab+2];
1036             Heps2            = vfeps*vfeps*vftab[vfitab+3];
1037             Fp               = F+Geps+Heps2;
1038             FF               = Fp+Geps+2.0*Heps2;
1039             felec            = -qq11*FF*vftabscale*rinv11;
1040
1041             fscal            = felec;
1042
1043             /* Calculate temporary vectorial force */
1044             tx               = fscal*dx11;
1045             ty               = fscal*dy11;
1046             tz               = fscal*dz11;
1047
1048             /* Update vectorial force */
1049             fix1            += tx;
1050             fiy1            += ty;
1051             fiz1            += tz;
1052             f[j_coord_offset+DIM*1+XX] -= tx;
1053             f[j_coord_offset+DIM*1+YY] -= ty;
1054             f[j_coord_offset+DIM*1+ZZ] -= tz;
1055
1056             /**************************
1057              * CALCULATE INTERACTIONS *
1058              **************************/
1059
1060             r12              = rsq12*rinv12;
1061
1062             /* Calculate table index by multiplying r with table scale and truncate to integer */
1063             rt               = r12*vftabscale;
1064             vfitab           = rt;
1065             vfeps            = rt-vfitab;
1066             vfitab           = 3*4*vfitab;
1067
1068             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1069             F                = vftab[vfitab+1];
1070             Geps             = vfeps*vftab[vfitab+2];
1071             Heps2            = vfeps*vfeps*vftab[vfitab+3];
1072             Fp               = F+Geps+Heps2;
1073             FF               = Fp+Geps+2.0*Heps2;
1074             felec            = -qq12*FF*vftabscale*rinv12;
1075
1076             fscal            = felec;
1077
1078             /* Calculate temporary vectorial force */
1079             tx               = fscal*dx12;
1080             ty               = fscal*dy12;
1081             tz               = fscal*dz12;
1082
1083             /* Update vectorial force */
1084             fix1            += tx;
1085             fiy1            += ty;
1086             fiz1            += tz;
1087             f[j_coord_offset+DIM*2+XX] -= tx;
1088             f[j_coord_offset+DIM*2+YY] -= ty;
1089             f[j_coord_offset+DIM*2+ZZ] -= tz;
1090
1091             /**************************
1092              * CALCULATE INTERACTIONS *
1093              **************************/
1094
1095             r13              = rsq13*rinv13;
1096
1097             /* Calculate table index by multiplying r with table scale and truncate to integer */
1098             rt               = r13*vftabscale;
1099             vfitab           = rt;
1100             vfeps            = rt-vfitab;
1101             vfitab           = 3*4*vfitab;
1102
1103             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1104             F                = vftab[vfitab+1];
1105             Geps             = vfeps*vftab[vfitab+2];
1106             Heps2            = vfeps*vfeps*vftab[vfitab+3];
1107             Fp               = F+Geps+Heps2;
1108             FF               = Fp+Geps+2.0*Heps2;
1109             felec            = -qq13*FF*vftabscale*rinv13;
1110
1111             fscal            = felec;
1112
1113             /* Calculate temporary vectorial force */
1114             tx               = fscal*dx13;
1115             ty               = fscal*dy13;
1116             tz               = fscal*dz13;
1117
1118             /* Update vectorial force */
1119             fix1            += tx;
1120             fiy1            += ty;
1121             fiz1            += tz;
1122             f[j_coord_offset+DIM*3+XX] -= tx;
1123             f[j_coord_offset+DIM*3+YY] -= ty;
1124             f[j_coord_offset+DIM*3+ZZ] -= tz;
1125
1126             /**************************
1127              * CALCULATE INTERACTIONS *
1128              **************************/
1129
1130             r21              = rsq21*rinv21;
1131
1132             /* Calculate table index by multiplying r with table scale and truncate to integer */
1133             rt               = r21*vftabscale;
1134             vfitab           = rt;
1135             vfeps            = rt-vfitab;
1136             vfitab           = 3*4*vfitab;
1137
1138             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1139             F                = vftab[vfitab+1];
1140             Geps             = vfeps*vftab[vfitab+2];
1141             Heps2            = vfeps*vfeps*vftab[vfitab+3];
1142             Fp               = F+Geps+Heps2;
1143             FF               = Fp+Geps+2.0*Heps2;
1144             felec            = -qq21*FF*vftabscale*rinv21;
1145
1146             fscal            = felec;
1147
1148             /* Calculate temporary vectorial force */
1149             tx               = fscal*dx21;
1150             ty               = fscal*dy21;
1151             tz               = fscal*dz21;
1152
1153             /* Update vectorial force */
1154             fix2            += tx;
1155             fiy2            += ty;
1156             fiz2            += tz;
1157             f[j_coord_offset+DIM*1+XX] -= tx;
1158             f[j_coord_offset+DIM*1+YY] -= ty;
1159             f[j_coord_offset+DIM*1+ZZ] -= tz;
1160
1161             /**************************
1162              * CALCULATE INTERACTIONS *
1163              **************************/
1164
1165             r22              = rsq22*rinv22;
1166
1167             /* Calculate table index by multiplying r with table scale and truncate to integer */
1168             rt               = r22*vftabscale;
1169             vfitab           = rt;
1170             vfeps            = rt-vfitab;
1171             vfitab           = 3*4*vfitab;
1172
1173             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1174             F                = vftab[vfitab+1];
1175             Geps             = vfeps*vftab[vfitab+2];
1176             Heps2            = vfeps*vfeps*vftab[vfitab+3];
1177             Fp               = F+Geps+Heps2;
1178             FF               = Fp+Geps+2.0*Heps2;
1179             felec            = -qq22*FF*vftabscale*rinv22;
1180
1181             fscal            = felec;
1182
1183             /* Calculate temporary vectorial force */
1184             tx               = fscal*dx22;
1185             ty               = fscal*dy22;
1186             tz               = fscal*dz22;
1187
1188             /* Update vectorial force */
1189             fix2            += tx;
1190             fiy2            += ty;
1191             fiz2            += tz;
1192             f[j_coord_offset+DIM*2+XX] -= tx;
1193             f[j_coord_offset+DIM*2+YY] -= ty;
1194             f[j_coord_offset+DIM*2+ZZ] -= tz;
1195
1196             /**************************
1197              * CALCULATE INTERACTIONS *
1198              **************************/
1199
1200             r23              = rsq23*rinv23;
1201
1202             /* Calculate table index by multiplying r with table scale and truncate to integer */
1203             rt               = r23*vftabscale;
1204             vfitab           = rt;
1205             vfeps            = rt-vfitab;
1206             vfitab           = 3*4*vfitab;
1207
1208             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1209             F                = vftab[vfitab+1];
1210             Geps             = vfeps*vftab[vfitab+2];
1211             Heps2            = vfeps*vfeps*vftab[vfitab+3];
1212             Fp               = F+Geps+Heps2;
1213             FF               = Fp+Geps+2.0*Heps2;
1214             felec            = -qq23*FF*vftabscale*rinv23;
1215
1216             fscal            = felec;
1217
1218             /* Calculate temporary vectorial force */
1219             tx               = fscal*dx23;
1220             ty               = fscal*dy23;
1221             tz               = fscal*dz23;
1222
1223             /* Update vectorial force */
1224             fix2            += tx;
1225             fiy2            += ty;
1226             fiz2            += tz;
1227             f[j_coord_offset+DIM*3+XX] -= tx;
1228             f[j_coord_offset+DIM*3+YY] -= ty;
1229             f[j_coord_offset+DIM*3+ZZ] -= tz;
1230
1231             /**************************
1232              * CALCULATE INTERACTIONS *
1233              **************************/
1234
1235             r31              = rsq31*rinv31;
1236
1237             /* Calculate table index by multiplying r with table scale and truncate to integer */
1238             rt               = r31*vftabscale;
1239             vfitab           = rt;
1240             vfeps            = rt-vfitab;
1241             vfitab           = 3*4*vfitab;
1242
1243             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1244             F                = vftab[vfitab+1];
1245             Geps             = vfeps*vftab[vfitab+2];
1246             Heps2            = vfeps*vfeps*vftab[vfitab+3];
1247             Fp               = F+Geps+Heps2;
1248             FF               = Fp+Geps+2.0*Heps2;
1249             felec            = -qq31*FF*vftabscale*rinv31;
1250
1251             fscal            = felec;
1252
1253             /* Calculate temporary vectorial force */
1254             tx               = fscal*dx31;
1255             ty               = fscal*dy31;
1256             tz               = fscal*dz31;
1257
1258             /* Update vectorial force */
1259             fix3            += tx;
1260             fiy3            += ty;
1261             fiz3            += tz;
1262             f[j_coord_offset+DIM*1+XX] -= tx;
1263             f[j_coord_offset+DIM*1+YY] -= ty;
1264             f[j_coord_offset+DIM*1+ZZ] -= tz;
1265
1266             /**************************
1267              * CALCULATE INTERACTIONS *
1268              **************************/
1269
1270             r32              = rsq32*rinv32;
1271
1272             /* Calculate table index by multiplying r with table scale and truncate to integer */
1273             rt               = r32*vftabscale;
1274             vfitab           = rt;
1275             vfeps            = rt-vfitab;
1276             vfitab           = 3*4*vfitab;
1277
1278             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1279             F                = vftab[vfitab+1];
1280             Geps             = vfeps*vftab[vfitab+2];
1281             Heps2            = vfeps*vfeps*vftab[vfitab+3];
1282             Fp               = F+Geps+Heps2;
1283             FF               = Fp+Geps+2.0*Heps2;
1284             felec            = -qq32*FF*vftabscale*rinv32;
1285
1286             fscal            = felec;
1287
1288             /* Calculate temporary vectorial force */
1289             tx               = fscal*dx32;
1290             ty               = fscal*dy32;
1291             tz               = fscal*dz32;
1292
1293             /* Update vectorial force */
1294             fix3            += tx;
1295             fiy3            += ty;
1296             fiz3            += tz;
1297             f[j_coord_offset+DIM*2+XX] -= tx;
1298             f[j_coord_offset+DIM*2+YY] -= ty;
1299             f[j_coord_offset+DIM*2+ZZ] -= tz;
1300
1301             /**************************
1302              * CALCULATE INTERACTIONS *
1303              **************************/
1304
1305             r33              = rsq33*rinv33;
1306
1307             /* Calculate table index by multiplying r with table scale and truncate to integer */
1308             rt               = r33*vftabscale;
1309             vfitab           = rt;
1310             vfeps            = rt-vfitab;
1311             vfitab           = 3*4*vfitab;
1312
1313             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1314             F                = vftab[vfitab+1];
1315             Geps             = vfeps*vftab[vfitab+2];
1316             Heps2            = vfeps*vfeps*vftab[vfitab+3];
1317             Fp               = F+Geps+Heps2;
1318             FF               = Fp+Geps+2.0*Heps2;
1319             felec            = -qq33*FF*vftabscale*rinv33;
1320
1321             fscal            = felec;
1322
1323             /* Calculate temporary vectorial force */
1324             tx               = fscal*dx33;
1325             ty               = fscal*dy33;
1326             tz               = fscal*dz33;
1327
1328             /* Update vectorial force */
1329             fix3            += tx;
1330             fiy3            += ty;
1331             fiz3            += tz;
1332             f[j_coord_offset+DIM*3+XX] -= tx;
1333             f[j_coord_offset+DIM*3+YY] -= ty;
1334             f[j_coord_offset+DIM*3+ZZ] -= tz;
1335
1336             /* Inner loop uses 380 flops */
1337         }
1338         /* End of innermost loop */
1339
1340         tx = ty = tz = 0;
1341         f[i_coord_offset+DIM*0+XX] += fix0;
1342         f[i_coord_offset+DIM*0+YY] += fiy0;
1343         f[i_coord_offset+DIM*0+ZZ] += fiz0;
1344         tx                         += fix0;
1345         ty                         += fiy0;
1346         tz                         += fiz0;
1347         f[i_coord_offset+DIM*1+XX] += fix1;
1348         f[i_coord_offset+DIM*1+YY] += fiy1;
1349         f[i_coord_offset+DIM*1+ZZ] += fiz1;
1350         tx                         += fix1;
1351         ty                         += fiy1;
1352         tz                         += fiz1;
1353         f[i_coord_offset+DIM*2+XX] += fix2;
1354         f[i_coord_offset+DIM*2+YY] += fiy2;
1355         f[i_coord_offset+DIM*2+ZZ] += fiz2;
1356         tx                         += fix2;
1357         ty                         += fiy2;
1358         tz                         += fiz2;
1359         f[i_coord_offset+DIM*3+XX] += fix3;
1360         f[i_coord_offset+DIM*3+YY] += fiy3;
1361         f[i_coord_offset+DIM*3+ZZ] += fiz3;
1362         tx                         += fix3;
1363         ty                         += fiy3;
1364         tz                         += fiz3;
1365         fshift[i_shift_offset+XX]  += tx;
1366         fshift[i_shift_offset+YY]  += ty;
1367         fshift[i_shift_offset+ZZ]  += tz;
1368
1369         /* Increment number of inner iterations */
1370         inneriter                  += j_index_end - j_index_start;
1371
1372         /* Outer loop uses 39 flops */
1373     }
1374
1375     /* Increment number of outer iterations */
1376     outeriter        += nri;
1377
1378     /* Update outer/inner flops */
1379
1380     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*39 + inneriter*380);
1381 }