src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecEw_VdwCSTab_GeomW4W4_c.c

   1 /*
   2  * Note: this file was generated by the Gromacs c kernel generator.
   3  *
   4  *                This source code is part of
   5  *
   6  *                 G   R   O   M   A   C   S
   7  *
   8  * Copyright (c) 2001-2012, The GROMACS Development Team
   9  *
  10  * Gromacs is a library for molecular simulation and trajectory analysis,
  11  * written by Erik Lindahl, David van der Spoel, Berk Hess, and others - for
  12  * a full list of developers and information, check out http://www.gromacs.org
  13  *
  14  * This program is free software; you can redistribute it and/or modify it under
  15  * the terms of the GNU Lesser General Public License as published by the Free
  16  * Software Foundation; either version 2 of the License, or (at your option) any
  17  * later version.
  18  *
  19  * To help fund GROMACS development, we humbly ask that you cite
  20  * the papers people have written on it - you can find them on the website.
  21  */
  22 #ifdef HAVE_CONFIG_H
  23 #include <config.h>
  24 #endif
  25
  26 #include <math.h>
  27
  28 #include "../nb_kernel.h"
  29 #include "types/simple.h"
  30 #include "vec.h"
  31 #include "nrnb.h"
  32
  33 /*
  34  * Gromacs nonbonded kernel:   nb_kernel_ElecEw_VdwCSTab_GeomW4W4_VF_c
  35  * Electrostatics interaction: Ewald
  36  * VdW interaction:            CubicSplineTable
  37  * Geometry:                   Water4-Water4
  38  * Calculate force/pot:        PotentialAndForce
  39  */
  40 void
  41 nb_kernel_ElecEw_VdwCSTab_GeomW4W4_VF_c
  42                     (t_nblist * gmx_restrict                nlist,
  43                      rvec * gmx_restrict                    xx,
  44                      rvec * gmx_restrict                    ff,
  45                      t_forcerec * gmx_restrict              fr,
  46                      t_mdatoms * gmx_restrict               mdatoms,
  47                      nb_kernel_data_t * gmx_restrict        kernel_data,
  48                      t_nrnb * gmx_restrict                  nrnb)
  49 {
  50     int              i_shift_offset,i_coord_offset,j_coord_offset;
  51     int              j_index_start,j_index_end;
  52     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
  53     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
  54     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  55     real             *shiftvec,*fshift,*x,*f;
  56     int              vdwioffset0;
  57     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  58     int              vdwioffset1;
  59     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  60     int              vdwioffset2;
  61     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  62     int              vdwioffset3;
  63     real             ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  64     int              vdwjidx0;
  65     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  66     int              vdwjidx1;
  67     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  68     int              vdwjidx2;
  69     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  70     int              vdwjidx3;
  71     real             jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
  72     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
  73     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
  74     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
  75     real             dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13,cexp1_13,cexp2_13;
  76     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
  77     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
  78     real             dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23,cexp1_23,cexp2_23;
  79     real             dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31,cexp1_31,cexp2_31;
  80     real             dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32,cexp1_32,cexp2_32;
  81     real             dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33,cexp1_33,cexp2_33;
  82     real             velec,felec,velecsum,facel,crf,krf,krf2;
  83     real             *charge;
  84     int              nvdwtype;
  85     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
  86     int              *vdwtype;
  87     real             *vdwparam;
  88     int              vfitab;
  89     real             rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF;
  90     real             *vftab;
  91     int              ewitab;
  92     real             ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
  93     real             *ewtab;
  94
  95     x                = xx[0];
  96     f                = ff[0];
  97
  98     nri              = nlist->nri;
  99     iinr             = nlist->iinr;
 100     jindex           = nlist->jindex;
 101     jjnr             = nlist->jjnr;
 102     shiftidx         = nlist->shift;
 103     gid              = nlist->gid;
 104     shiftvec         = fr->shift_vec[0];
 105     fshift           = fr->fshift[0];
 106     facel            = fr->epsfac;
 107     charge           = mdatoms->chargeA;
 108     nvdwtype         = fr->ntype;
 109     vdwparam         = fr->nbfp;
 110     vdwtype          = mdatoms->typeA;
 111
 112     vftab            = kernel_data->table_vdw->data;
 113     vftabscale       = kernel_data->table_vdw->scale;
 114
 115     sh_ewald         = fr->ic->sh_ewald;
 116     ewtab            = fr->ic->tabq_coul_FDV0;
 117     ewtabscale       = fr->ic->tabq_scale;
 118     ewtabhalfspace   = 0.5/ewtabscale;
 119
 120     /* Setup water-specific parameters */
 121     inr              = nlist->iinr[0];
 122     iq1              = facel*charge[inr+1];
 123     iq2              = facel*charge[inr+2];
 124     iq3              = facel*charge[inr+3];
 125     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 126
 127     jq1              = charge[inr+1];
 128     jq2              = charge[inr+2];
 129     jq3              = charge[inr+3];
 130     vdwjidx0         = 2*vdwtype[inr+0];
 131     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 132     c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 133     qq11             = iq1*jq1;
 134     qq12             = iq1*jq2;
 135     qq13             = iq1*jq3;
 136     qq21             = iq2*jq1;
 137     qq22             = iq2*jq2;
 138     qq23             = iq2*jq3;
 139     qq31             = iq3*jq1;
 140     qq32             = iq3*jq2;
 141     qq33             = iq3*jq3;
 142
 143     outeriter        = 0;
 144     inneriter        = 0;
 145
 146     /* Start outer loop over neighborlists */
 147     for(iidx=0; iidx<nri; iidx++)
 148     {
 149         /* Load shift vector for this list */
 150         i_shift_offset   = DIM*shiftidx[iidx];
 151         shX              = shiftvec[i_shift_offset+XX];
 152         shY              = shiftvec[i_shift_offset+YY];
 153         shZ              = shiftvec[i_shift_offset+ZZ];
 154
 155         /* Load limits for loop over neighbors */
 156         j_index_start    = jindex[iidx];
 157         j_index_end      = jindex[iidx+1];
 158
 159         /* Get outer coordinate index */
 160         inr              = iinr[iidx];
 161         i_coord_offset   = DIM*inr;
 162
 163         /* Load i particle coords and add shift vector */
 164         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 165         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 166         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 167         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 168         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 169         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 170         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 171         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 172         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 173         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 174         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 175         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 176
 177         fix0             = 0.0;
 178         fiy0             = 0.0;
 179         fiz0             = 0.0;
 180         fix1             = 0.0;
 181         fiy1             = 0.0;
 182         fiz1             = 0.0;
 183         fix2             = 0.0;
 184         fiy2             = 0.0;
 185         fiz2             = 0.0;
 186         fix3             = 0.0;
 187         fiy3             = 0.0;
 188         fiz3             = 0.0;
 189
 190         /* Reset potential sums */
 191         velecsum         = 0.0;
 192         vvdwsum          = 0.0;
 193
 194         /* Start inner kernel loop */
 195         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 196         {
 197             /* Get j neighbor index, and coordinate index */
 198             jnr              = jjnr[jidx];
 199             j_coord_offset   = DIM*jnr;
 200
 201             /* load j atom coordinates */
 202             jx0              = x[j_coord_offset+DIM*0+XX];
 203             jy0              = x[j_coord_offset+DIM*0+YY];
 204             jz0              = x[j_coord_offset+DIM*0+ZZ];
 205             jx1              = x[j_coord_offset+DIM*1+XX];
 206             jy1              = x[j_coord_offset+DIM*1+YY];
 207             jz1              = x[j_coord_offset+DIM*1+ZZ];
 208             jx2              = x[j_coord_offset+DIM*2+XX];
 209             jy2              = x[j_coord_offset+DIM*2+YY];
 210             jz2              = x[j_coord_offset+DIM*2+ZZ];
 211             jx3              = x[j_coord_offset+DIM*3+XX];
 212             jy3              = x[j_coord_offset+DIM*3+YY];
 213             jz3              = x[j_coord_offset+DIM*3+ZZ];
 214
 215             /* Calculate displacement vector */
 216             dx00             = ix0 - jx0;
 217             dy00             = iy0 - jy0;
 218             dz00             = iz0 - jz0;
 219             dx11             = ix1 - jx1;
 220             dy11             = iy1 - jy1;
 221             dz11             = iz1 - jz1;
 222             dx12             = ix1 - jx2;
 223             dy12             = iy1 - jy2;
 224             dz12             = iz1 - jz2;
 225             dx13             = ix1 - jx3;
 226             dy13             = iy1 - jy3;
 227             dz13             = iz1 - jz3;
 228             dx21             = ix2 - jx1;
 229             dy21             = iy2 - jy1;
 230             dz21             = iz2 - jz1;
 231             dx22             = ix2 - jx2;
 232             dy22             = iy2 - jy2;
 233             dz22             = iz2 - jz2;
 234             dx23             = ix2 - jx3;
 235             dy23             = iy2 - jy3;
 236             dz23             = iz2 - jz3;
 237             dx31             = ix3 - jx1;
 238             dy31             = iy3 - jy1;
 239             dz31             = iz3 - jz1;
 240             dx32             = ix3 - jx2;
 241             dy32             = iy3 - jy2;
 242             dz32             = iz3 - jz2;
 243             dx33             = ix3 - jx3;
 244             dy33             = iy3 - jy3;
 245             dz33             = iz3 - jz3;
 246
 247             /* Calculate squared distance and things based on it */
 248             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 249             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 250             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 251             rsq13            = dx13*dx13+dy13*dy13+dz13*dz13;
 252             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 253             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 254             rsq23            = dx23*dx23+dy23*dy23+dz23*dz23;
 255             rsq31            = dx31*dx31+dy31*dy31+dz31*dz31;
 256             rsq32            = dx32*dx32+dy32*dy32+dz32*dz32;
 257             rsq33            = dx33*dx33+dy33*dy33+dz33*dz33;
 258
 259             rinv00           = gmx_invsqrt(rsq00);
 260             rinv11           = gmx_invsqrt(rsq11);
 261             rinv12           = gmx_invsqrt(rsq12);
 262             rinv13           = gmx_invsqrt(rsq13);
 263             rinv21           = gmx_invsqrt(rsq21);
 264             rinv22           = gmx_invsqrt(rsq22);
 265             rinv23           = gmx_invsqrt(rsq23);
 266             rinv31           = gmx_invsqrt(rsq31);
 267             rinv32           = gmx_invsqrt(rsq32);
 268             rinv33           = gmx_invsqrt(rsq33);
 269
 270             rinvsq11         = rinv11*rinv11;
 271             rinvsq12         = rinv12*rinv12;
 272             rinvsq13         = rinv13*rinv13;
 273             rinvsq21         = rinv21*rinv21;
 274             rinvsq22         = rinv22*rinv22;
 275             rinvsq23         = rinv23*rinv23;
 276             rinvsq31         = rinv31*rinv31;
 277             rinvsq32         = rinv32*rinv32;
 278             rinvsq33         = rinv33*rinv33;
 279
 280             /**************************
 281              * CALCULATE INTERACTIONS *
 282              **************************/
 283
 284             r00              = rsq00*rinv00;
 285
 286             /* Calculate table index by multiplying r with table scale and truncate to integer */
 287             rt               = r00*vftabscale;
 288             vfitab           = rt;
 289             vfeps            = rt-vfitab;
 290             vfitab           = 2*4*vfitab;
 291
 292             /* CUBIC SPLINE TABLE DISPERSION */
 293             vfitab          += 0;
 294             Y                = vftab[vfitab];
 295             F                = vftab[vfitab+1];
 296             Geps             = vfeps*vftab[vfitab+2];
 297             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 298             Fp               = F+Geps+Heps2;
 299             VV               = Y+vfeps*Fp;
 300             vvdw6            = c6_00*VV;
 301             FF               = Fp+Geps+2.0*Heps2;
 302             fvdw6            = c6_00*FF;
 303
 304             /* CUBIC SPLINE TABLE REPULSION */
 305             Y                = vftab[vfitab+4];
 306             F                = vftab[vfitab+5];
 307             Geps             = vfeps*vftab[vfitab+6];
 308             Heps2            = vfeps*vfeps*vftab[vfitab+7];
 309             Fp               = F+Geps+Heps2;
 310             VV               = Y+vfeps*Fp;
 311             vvdw12           = c12_00*VV;
 312             FF               = Fp+Geps+2.0*Heps2;
 313             fvdw12           = c12_00*FF;
 314             vvdw             = vvdw12+vvdw6;
 315             fvdw             = -(fvdw6+fvdw12)*vftabscale*rinv00;
 316
 317             /* Update potential sums from outer loop */
 318             vvdwsum         += vvdw;
 319
 320             fscal            = fvdw;
 321
 322             /* Calculate temporary vectorial force */
 323             tx               = fscal*dx00;
 324             ty               = fscal*dy00;
 325             tz               = fscal*dz00;
 326
 327             /* Update vectorial force */
 328             fix0            += tx;
 329             fiy0            += ty;
 330             fiz0            += tz;
 331             f[j_coord_offset+DIM*0+XX] -= tx;
 332             f[j_coord_offset+DIM*0+YY] -= ty;
 333             f[j_coord_offset+DIM*0+ZZ] -= tz;
 334
 335             /**************************
 336              * CALCULATE INTERACTIONS *
 337              **************************/
 338
 339             r11              = rsq11*rinv11;
 340
 341             /* EWALD ELECTROSTATICS */
 342
 343             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 344             ewrt             = r11*ewtabscale;
 345             ewitab           = ewrt;
 346             eweps            = ewrt-ewitab;
 347             ewitab           = 4*ewitab;
 348             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 349             velec            = qq11*(rinv11-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 350             felec            = qq11*rinv11*(rinvsq11-felec);
 351
 352             /* Update potential sums from outer loop */
 353             velecsum        += velec;
 354
 355             fscal            = felec;
 356
 357             /* Calculate temporary vectorial force */
 358             tx               = fscal*dx11;
 359             ty               = fscal*dy11;
 360             tz               = fscal*dz11;
 361
 362             /* Update vectorial force */
 363             fix1            += tx;
 364             fiy1            += ty;
 365             fiz1            += tz;
 366             f[j_coord_offset+DIM*1+XX] -= tx;
 367             f[j_coord_offset+DIM*1+YY] -= ty;
 368             f[j_coord_offset+DIM*1+ZZ] -= tz;
 369
 370             /**************************
 371              * CALCULATE INTERACTIONS *
 372              **************************/
 373
 374             r12              = rsq12*rinv12;
 375
 376             /* EWALD ELECTROSTATICS */
 377
 378             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 379             ewrt             = r12*ewtabscale;
 380             ewitab           = ewrt;
 381             eweps            = ewrt-ewitab;
 382             ewitab           = 4*ewitab;
 383             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 384             velec            = qq12*(rinv12-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 385             felec            = qq12*rinv12*(rinvsq12-felec);
 386
 387             /* Update potential sums from outer loop */
 388             velecsum        += velec;
 389
 390             fscal            = felec;
 391
 392             /* Calculate temporary vectorial force */
 393             tx               = fscal*dx12;
 394             ty               = fscal*dy12;
 395             tz               = fscal*dz12;
 396
 397             /* Update vectorial force */
 398             fix1            += tx;
 399             fiy1            += ty;
 400             fiz1            += tz;
 401             f[j_coord_offset+DIM*2+XX] -= tx;
 402             f[j_coord_offset+DIM*2+YY] -= ty;
 403             f[j_coord_offset+DIM*2+ZZ] -= tz;
 404
 405             /**************************
 406              * CALCULATE INTERACTIONS *
 407              **************************/
 408
 409             r13              = rsq13*rinv13;
 410
 411             /* EWALD ELECTROSTATICS */
 412
 413             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 414             ewrt             = r13*ewtabscale;
 415             ewitab           = ewrt;
 416             eweps            = ewrt-ewitab;
 417             ewitab           = 4*ewitab;
 418             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 419             velec            = qq13*(rinv13-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 420             felec            = qq13*rinv13*(rinvsq13-felec);
 421
 422             /* Update potential sums from outer loop */
 423             velecsum        += velec;
 424
 425             fscal            = felec;
 426
 427             /* Calculate temporary vectorial force */
 428             tx               = fscal*dx13;
 429             ty               = fscal*dy13;
 430             tz               = fscal*dz13;
 431
 432             /* Update vectorial force */
 433             fix1            += tx;
 434             fiy1            += ty;
 435             fiz1            += tz;
 436             f[j_coord_offset+DIM*3+XX] -= tx;
 437             f[j_coord_offset+DIM*3+YY] -= ty;
 438             f[j_coord_offset+DIM*3+ZZ] -= tz;
 439
 440             /**************************
 441              * CALCULATE INTERACTIONS *
 442              **************************/
 443
 444             r21              = rsq21*rinv21;
 445
 446             /* EWALD ELECTROSTATICS */
 447
 448             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 449             ewrt             = r21*ewtabscale;
 450             ewitab           = ewrt;
 451             eweps            = ewrt-ewitab;
 452             ewitab           = 4*ewitab;
 453             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 454             velec            = qq21*(rinv21-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 455             felec            = qq21*rinv21*(rinvsq21-felec);
 456
 457             /* Update potential sums from outer loop */
 458             velecsum        += velec;
 459
 460             fscal            = felec;
 461
 462             /* Calculate temporary vectorial force */
 463             tx               = fscal*dx21;
 464             ty               = fscal*dy21;
 465             tz               = fscal*dz21;
 466
 467             /* Update vectorial force */
 468             fix2            += tx;
 469             fiy2            += ty;
 470             fiz2            += tz;
 471             f[j_coord_offset+DIM*1+XX] -= tx;
 472             f[j_coord_offset+DIM*1+YY] -= ty;
 473             f[j_coord_offset+DIM*1+ZZ] -= tz;
 474
 475             /**************************
 476              * CALCULATE INTERACTIONS *
 477              **************************/
 478
 479             r22              = rsq22*rinv22;
 480
 481             /* EWALD ELECTROSTATICS */
 482
 483             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 484             ewrt             = r22*ewtabscale;
 485             ewitab           = ewrt;
 486             eweps            = ewrt-ewitab;
 487             ewitab           = 4*ewitab;
 488             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 489             velec            = qq22*(rinv22-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 490             felec            = qq22*rinv22*(rinvsq22-felec);
 491
 492             /* Update potential sums from outer loop */
 493             velecsum        += velec;
 494
 495             fscal            = felec;
 496
 497             /* Calculate temporary vectorial force */
 498             tx               = fscal*dx22;
 499             ty               = fscal*dy22;
 500             tz               = fscal*dz22;
 501
 502             /* Update vectorial force */
 503             fix2            += tx;
 504             fiy2            += ty;
 505             fiz2            += tz;
 506             f[j_coord_offset+DIM*2+XX] -= tx;
 507             f[j_coord_offset+DIM*2+YY] -= ty;
 508             f[j_coord_offset+DIM*2+ZZ] -= tz;
 509
 510             /**************************
 511              * CALCULATE INTERACTIONS *
 512              **************************/
 513
 514             r23              = rsq23*rinv23;
 515
 516             /* EWALD ELECTROSTATICS */
 517
 518             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 519             ewrt             = r23*ewtabscale;
 520             ewitab           = ewrt;
 521             eweps            = ewrt-ewitab;
 522             ewitab           = 4*ewitab;
 523             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 524             velec            = qq23*(rinv23-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 525             felec            = qq23*rinv23*(rinvsq23-felec);
 526
 527             /* Update potential sums from outer loop */
 528             velecsum        += velec;
 529
 530             fscal            = felec;
 531
 532             /* Calculate temporary vectorial force */
 533             tx               = fscal*dx23;
 534             ty               = fscal*dy23;
 535             tz               = fscal*dz23;
 536
 537             /* Update vectorial force */
 538             fix2            += tx;
 539             fiy2            += ty;
 540             fiz2            += tz;
 541             f[j_coord_offset+DIM*3+XX] -= tx;
 542             f[j_coord_offset+DIM*3+YY] -= ty;
 543             f[j_coord_offset+DIM*3+ZZ] -= tz;
 544
 545             /**************************
 546              * CALCULATE INTERACTIONS *
 547              **************************/
 548
 549             r31              = rsq31*rinv31;
 550
 551             /* EWALD ELECTROSTATICS */
 552
 553             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 554             ewrt             = r31*ewtabscale;
 555             ewitab           = ewrt;
 556             eweps            = ewrt-ewitab;
 557             ewitab           = 4*ewitab;
 558             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 559             velec            = qq31*(rinv31-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 560             felec            = qq31*rinv31*(rinvsq31-felec);
 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             /* EWALD ELECTROSTATICS */
 587
 588             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 589             ewrt             = r32*ewtabscale;
 590             ewitab           = ewrt;
 591             eweps            = ewrt-ewitab;
 592             ewitab           = 4*ewitab;
 593             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 594             velec            = qq32*(rinv32-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 595             felec            = qq32*rinv32*(rinvsq32-felec);
 596
 597             /* Update potential sums from outer loop */
 598             velecsum        += velec;
 599
 600             fscal            = felec;
 601
 602             /* Calculate temporary vectorial force */
 603             tx               = fscal*dx32;
 604             ty               = fscal*dy32;
 605             tz               = fscal*dz32;
 606
 607             /* Update vectorial force */
 608             fix3            += tx;
 609             fiy3            += ty;
 610             fiz3            += tz;
 611             f[j_coord_offset+DIM*2+XX] -= tx;
 612             f[j_coord_offset+DIM*2+YY] -= ty;
 613             f[j_coord_offset+DIM*2+ZZ] -= tz;
 614
 615             /**************************
 616              * CALCULATE INTERACTIONS *
 617              **************************/
 618
 619             r33              = rsq33*rinv33;
 620
 621             /* EWALD ELECTROSTATICS */
 622
 623             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 624             ewrt             = r33*ewtabscale;
 625             ewitab           = ewrt;
 626             eweps            = ewrt-ewitab;
 627             ewitab           = 4*ewitab;
 628             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 629             velec            = qq33*(rinv33-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 630             felec            = qq33*rinv33*(rinvsq33-felec);
 631
 632             /* Update potential sums from outer loop */
 633             velecsum        += velec;
 634
 635             fscal            = felec;
 636
 637             /* Calculate temporary vectorial force */
 638             tx               = fscal*dx33;
 639             ty               = fscal*dy33;
 640             tz               = fscal*dz33;
 641
 642             /* Update vectorial force */
 643             fix3            += tx;
 644             fiy3            += ty;
 645             fiz3            += tz;
 646             f[j_coord_offset+DIM*3+XX] -= tx;
 647             f[j_coord_offset+DIM*3+YY] -= ty;
 648             f[j_coord_offset+DIM*3+ZZ] -= tz;
 649
 650             /* Inner loop uses 415 flops */
 651         }
 652         /* End of innermost loop */
 653
 654         tx = ty = tz = 0;
 655         f[i_coord_offset+DIM*0+XX] += fix0;
 656         f[i_coord_offset+DIM*0+YY] += fiy0;
 657         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 658         tx                         += fix0;
 659         ty                         += fiy0;
 660         tz                         += fiz0;
 661         f[i_coord_offset+DIM*1+XX] += fix1;
 662         f[i_coord_offset+DIM*1+YY] += fiy1;
 663         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 664         tx                         += fix1;
 665         ty                         += fiy1;
 666         tz                         += fiz1;
 667         f[i_coord_offset+DIM*2+XX] += fix2;
 668         f[i_coord_offset+DIM*2+YY] += fiy2;
 669         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 670         tx                         += fix2;
 671         ty                         += fiy2;
 672         tz                         += fiz2;
 673         f[i_coord_offset+DIM*3+XX] += fix3;
 674         f[i_coord_offset+DIM*3+YY] += fiy3;
 675         f[i_coord_offset+DIM*3+ZZ] += fiz3;
 676         tx                         += fix3;
 677         ty                         += fiy3;
 678         tz                         += fiz3;
 679         fshift[i_shift_offset+XX]  += tx;
 680         fshift[i_shift_offset+YY]  += ty;
 681         fshift[i_shift_offset+ZZ]  += tz;
 682
 683         ggid                        = gid[iidx];
 684         /* Update potential energies */
 685         kernel_data->energygrp_elec[ggid] += velecsum;
 686         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 687
 688         /* Increment number of inner iterations */
 689         inneriter                  += j_index_end - j_index_start;
 690
 691         /* Outer loop uses 41 flops */
 692     }
 693
 694     /* Increment number of outer iterations */
 695     outeriter        += nri;
 696
 697     /* Update outer/inner flops */
 698
 699     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*41 + inneriter*415);
 700 }
 701 /*
 702  * Gromacs nonbonded kernel:   nb_kernel_ElecEw_VdwCSTab_GeomW4W4_F_c
 703  * Electrostatics interaction: Ewald
 704  * VdW interaction:            CubicSplineTable
 705  * Geometry:                   Water4-Water4
 706  * Calculate force/pot:        Force
 707  */
 708 void
 709 nb_kernel_ElecEw_VdwCSTab_GeomW4W4_F_c
 710                     (t_nblist * gmx_restrict                nlist,
 711                      rvec * gmx_restrict                    xx,
 712                      rvec * gmx_restrict                    ff,
 713                      t_forcerec * gmx_restrict              fr,
 714                      t_mdatoms * gmx_restrict               mdatoms,
 715                      nb_kernel_data_t * gmx_restrict        kernel_data,
 716                      t_nrnb * gmx_restrict                  nrnb)
 717 {
 718     int              i_shift_offset,i_coord_offset,j_coord_offset;
 719     int              j_index_start,j_index_end;
 720     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 721     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 722     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 723     real             *shiftvec,*fshift,*x,*f;
 724     int              vdwioffset0;
 725     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 726     int              vdwioffset1;
 727     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 728     int              vdwioffset2;
 729     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 730     int              vdwioffset3;
 731     real             ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 732     int              vdwjidx0;
 733     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 734     int              vdwjidx1;
 735     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
 736     int              vdwjidx2;
 737     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
 738     int              vdwjidx3;
 739     real             jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
 740     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 741     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
 742     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
 743     real             dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13,cexp1_13,cexp2_13;
 744     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
 745     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
 746     real             dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23,cexp1_23,cexp2_23;
 747     real             dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31,cexp1_31,cexp2_31;
 748     real             dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32,cexp1_32,cexp2_32;
 749     real             dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33,cexp1_33,cexp2_33;
 750     real             velec,felec,velecsum,facel,crf,krf,krf2;
 751     real             *charge;
 752     int              nvdwtype;
 753     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 754     int              *vdwtype;
 755     real             *vdwparam;
 756     int              vfitab;
 757     real             rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF;
 758     real             *vftab;
 759     int              ewitab;
 760     real             ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
 761     real             *ewtab;
 762
 763     x                = xx[0];
 764     f                = ff[0];
 765
 766     nri              = nlist->nri;
 767     iinr             = nlist->iinr;
 768     jindex           = nlist->jindex;
 769     jjnr             = nlist->jjnr;
 770     shiftidx         = nlist->shift;
 771     gid              = nlist->gid;
 772     shiftvec         = fr->shift_vec[0];
 773     fshift           = fr->fshift[0];
 774     facel            = fr->epsfac;
 775     charge           = mdatoms->chargeA;
 776     nvdwtype         = fr->ntype;
 777     vdwparam         = fr->nbfp;
 778     vdwtype          = mdatoms->typeA;
 779
 780     vftab            = kernel_data->table_vdw->data;
 781     vftabscale       = kernel_data->table_vdw->scale;
 782
 783     sh_ewald         = fr->ic->sh_ewald;
 784     ewtab            = fr->ic->tabq_coul_F;
 785     ewtabscale       = fr->ic->tabq_scale;
 786     ewtabhalfspace   = 0.5/ewtabscale;
 787
 788     /* Setup water-specific parameters */
 789     inr              = nlist->iinr[0];
 790     iq1              = facel*charge[inr+1];
 791     iq2              = facel*charge[inr+2];
 792     iq3              = facel*charge[inr+3];
 793     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 794
 795     jq1              = charge[inr+1];
 796     jq2              = charge[inr+2];
 797     jq3              = charge[inr+3];
 798     vdwjidx0         = 2*vdwtype[inr+0];
 799     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 800     c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 801     qq11             = iq1*jq1;
 802     qq12             = iq1*jq2;
 803     qq13             = iq1*jq3;
 804     qq21             = iq2*jq1;
 805     qq22             = iq2*jq2;
 806     qq23             = iq2*jq3;
 807     qq31             = iq3*jq1;
 808     qq32             = iq3*jq2;
 809     qq33             = iq3*jq3;
 810
 811     outeriter        = 0;
 812     inneriter        = 0;
 813
 814     /* Start outer loop over neighborlists */
 815     for(iidx=0; iidx<nri; iidx++)
 816     {
 817         /* Load shift vector for this list */
 818         i_shift_offset   = DIM*shiftidx[iidx];
 819         shX              = shiftvec[i_shift_offset+XX];
 820         shY              = shiftvec[i_shift_offset+YY];
 821         shZ              = shiftvec[i_shift_offset+ZZ];
 822
 823         /* Load limits for loop over neighbors */
 824         j_index_start    = jindex[iidx];
 825         j_index_end      = jindex[iidx+1];
 826
 827         /* Get outer coordinate index */
 828         inr              = iinr[iidx];
 829         i_coord_offset   = DIM*inr;
 830
 831         /* Load i particle coords and add shift vector */
 832         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 833         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 834         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 835         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 836         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 837         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 838         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 839         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 840         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 841         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 842         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 843         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 844
 845         fix0             = 0.0;
 846         fiy0             = 0.0;
 847         fiz0             = 0.0;
 848         fix1             = 0.0;
 849         fiy1             = 0.0;
 850         fiz1             = 0.0;
 851         fix2             = 0.0;
 852         fiy2             = 0.0;
 853         fiz2             = 0.0;
 854         fix3             = 0.0;
 855         fiy3             = 0.0;
 856         fiz3             = 0.0;
 857
 858         /* Start inner kernel loop */
 859         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 860         {
 861             /* Get j neighbor index, and coordinate index */
 862             jnr              = jjnr[jidx];
 863             j_coord_offset   = DIM*jnr;
 864
 865             /* load j atom coordinates */
 866             jx0              = x[j_coord_offset+DIM*0+XX];
 867             jy0              = x[j_coord_offset+DIM*0+YY];
 868             jz0              = x[j_coord_offset+DIM*0+ZZ];
 869             jx1              = x[j_coord_offset+DIM*1+XX];
 870             jy1              = x[j_coord_offset+DIM*1+YY];
 871             jz1              = x[j_coord_offset+DIM*1+ZZ];
 872             jx2              = x[j_coord_offset+DIM*2+XX];
 873             jy2              = x[j_coord_offset+DIM*2+YY];
 874             jz2              = x[j_coord_offset+DIM*2+ZZ];
 875             jx3              = x[j_coord_offset+DIM*3+XX];
 876             jy3              = x[j_coord_offset+DIM*3+YY];
 877             jz3              = x[j_coord_offset+DIM*3+ZZ];
 878
 879             /* Calculate displacement vector */
 880             dx00             = ix0 - jx0;
 881             dy00             = iy0 - jy0;
 882             dz00             = iz0 - jz0;
 883             dx11             = ix1 - jx1;
 884             dy11             = iy1 - jy1;
 885             dz11             = iz1 - jz1;
 886             dx12             = ix1 - jx2;
 887             dy12             = iy1 - jy2;
 888             dz12             = iz1 - jz2;
 889             dx13             = ix1 - jx3;
 890             dy13             = iy1 - jy3;
 891             dz13             = iz1 - jz3;
 892             dx21             = ix2 - jx1;
 893             dy21             = iy2 - jy1;
 894             dz21             = iz2 - jz1;
 895             dx22             = ix2 - jx2;
 896             dy22             = iy2 - jy2;
 897             dz22             = iz2 - jz2;
 898             dx23             = ix2 - jx3;
 899             dy23             = iy2 - jy3;
 900             dz23             = iz2 - jz3;
 901             dx31             = ix3 - jx1;
 902             dy31             = iy3 - jy1;
 903             dz31             = iz3 - jz1;
 904             dx32             = ix3 - jx2;
 905             dy32             = iy3 - jy2;
 906             dz32             = iz3 - jz2;
 907             dx33             = ix3 - jx3;
 908             dy33             = iy3 - jy3;
 909             dz33             = iz3 - jz3;
 910
 911             /* Calculate squared distance and things based on it */
 912             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 913             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 914             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 915             rsq13            = dx13*dx13+dy13*dy13+dz13*dz13;
 916             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 917             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 918             rsq23            = dx23*dx23+dy23*dy23+dz23*dz23;
 919             rsq31            = dx31*dx31+dy31*dy31+dz31*dz31;
 920             rsq32            = dx32*dx32+dy32*dy32+dz32*dz32;
 921             rsq33            = dx33*dx33+dy33*dy33+dz33*dz33;
 922
 923             rinv00           = gmx_invsqrt(rsq00);
 924             rinv11           = gmx_invsqrt(rsq11);
 925             rinv12           = gmx_invsqrt(rsq12);
 926             rinv13           = gmx_invsqrt(rsq13);
 927             rinv21           = gmx_invsqrt(rsq21);
 928             rinv22           = gmx_invsqrt(rsq22);
 929             rinv23           = gmx_invsqrt(rsq23);
 930             rinv31           = gmx_invsqrt(rsq31);
 931             rinv32           = gmx_invsqrt(rsq32);
 932             rinv33           = gmx_invsqrt(rsq33);
 933
 934             rinvsq11         = rinv11*rinv11;
 935             rinvsq12         = rinv12*rinv12;
 936             rinvsq13         = rinv13*rinv13;
 937             rinvsq21         = rinv21*rinv21;
 938             rinvsq22         = rinv22*rinv22;
 939             rinvsq23         = rinv23*rinv23;
 940             rinvsq31         = rinv31*rinv31;
 941             rinvsq32         = rinv32*rinv32;
 942             rinvsq33         = rinv33*rinv33;
 943
 944             /**************************
 945              * CALCULATE INTERACTIONS *
 946              **************************/
 947
 948             r00              = rsq00*rinv00;
 949
 950             /* Calculate table index by multiplying r with table scale and truncate to integer */
 951             rt               = r00*vftabscale;
 952             vfitab           = rt;
 953             vfeps            = rt-vfitab;
 954             vfitab           = 2*4*vfitab;
 955
 956             /* CUBIC SPLINE TABLE DISPERSION */
 957             vfitab          += 0;
 958             F                = vftab[vfitab+1];
 959             Geps             = vfeps*vftab[vfitab+2];
 960             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 961             Fp               = F+Geps+Heps2;
 962             FF               = Fp+Geps+2.0*Heps2;
 963             fvdw6            = c6_00*FF;
 964
 965             /* CUBIC SPLINE TABLE REPULSION */
 966             F                = vftab[vfitab+5];
 967             Geps             = vfeps*vftab[vfitab+6];
 968             Heps2            = vfeps*vfeps*vftab[vfitab+7];
 969             Fp               = F+Geps+Heps2;
 970             FF               = Fp+Geps+2.0*Heps2;
 971             fvdw12           = c12_00*FF;
 972             fvdw             = -(fvdw6+fvdw12)*vftabscale*rinv00;
 973
 974             fscal            = fvdw;
 975
 976             /* Calculate temporary vectorial force */
 977             tx               = fscal*dx00;
 978             ty               = fscal*dy00;
 979             tz               = fscal*dz00;
 980
 981             /* Update vectorial force */
 982             fix0            += tx;
 983             fiy0            += ty;
 984             fiz0            += tz;
 985             f[j_coord_offset+DIM*0+XX] -= tx;
 986             f[j_coord_offset+DIM*0+YY] -= ty;
 987             f[j_coord_offset+DIM*0+ZZ] -= tz;
 988
 989             /**************************
 990              * CALCULATE INTERACTIONS *
 991              **************************/
 992
 993             r11              = rsq11*rinv11;
 994
 995             /* EWALD ELECTROSTATICS */
 996
 997             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 998             ewrt             = r11*ewtabscale;
 999             ewitab           = ewrt;
1000             eweps            = ewrt-ewitab;
1001             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1002             felec            = qq11*rinv11*(rinvsq11-felec);
1003
1004             fscal            = felec;
1005
1006             /* Calculate temporary vectorial force */
1007             tx               = fscal*dx11;
1008             ty               = fscal*dy11;
1009             tz               = fscal*dz11;
1010
1011             /* Update vectorial force */
1012             fix1            += tx;
1013             fiy1            += ty;
1014             fiz1            += tz;
1015             f[j_coord_offset+DIM*1+XX] -= tx;
1016             f[j_coord_offset+DIM*1+YY] -= ty;
1017             f[j_coord_offset+DIM*1+ZZ] -= tz;
1018
1019             /**************************
1020              * CALCULATE INTERACTIONS *
1021              **************************/
1022
1023             r12              = rsq12*rinv12;
1024
1025             /* EWALD ELECTROSTATICS */
1026
1027             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1028             ewrt             = r12*ewtabscale;
1029             ewitab           = ewrt;
1030             eweps            = ewrt-ewitab;
1031             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1032             felec            = qq12*rinv12*(rinvsq12-felec);
1033
1034             fscal            = felec;
1035
1036             /* Calculate temporary vectorial force */
1037             tx               = fscal*dx12;
1038             ty               = fscal*dy12;
1039             tz               = fscal*dz12;
1040
1041             /* Update vectorial force */
1042             fix1            += tx;
1043             fiy1            += ty;
1044             fiz1            += tz;
1045             f[j_coord_offset+DIM*2+XX] -= tx;
1046             f[j_coord_offset+DIM*2+YY] -= ty;
1047             f[j_coord_offset+DIM*2+ZZ] -= tz;
1048
1049             /**************************
1050              * CALCULATE INTERACTIONS *
1051              **************************/
1052
1053             r13              = rsq13*rinv13;
1054
1055             /* EWALD ELECTROSTATICS */
1056
1057             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1058             ewrt             = r13*ewtabscale;
1059             ewitab           = ewrt;
1060             eweps            = ewrt-ewitab;
1061             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1062             felec            = qq13*rinv13*(rinvsq13-felec);
1063
1064             fscal            = felec;
1065
1066             /* Calculate temporary vectorial force */
1067             tx               = fscal*dx13;
1068             ty               = fscal*dy13;
1069             tz               = fscal*dz13;
1070
1071             /* Update vectorial force */
1072             fix1            += tx;
1073             fiy1            += ty;
1074             fiz1            += tz;
1075             f[j_coord_offset+DIM*3+XX] -= tx;
1076             f[j_coord_offset+DIM*3+YY] -= ty;
1077             f[j_coord_offset+DIM*3+ZZ] -= tz;
1078
1079             /**************************
1080              * CALCULATE INTERACTIONS *
1081              **************************/
1082
1083             r21              = rsq21*rinv21;
1084
1085             /* EWALD ELECTROSTATICS */
1086
1087             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1088             ewrt             = r21*ewtabscale;
1089             ewitab           = ewrt;
1090             eweps            = ewrt-ewitab;
1091             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1092             felec            = qq21*rinv21*(rinvsq21-felec);
1093
1094             fscal            = felec;
1095
1096             /* Calculate temporary vectorial force */
1097             tx               = fscal*dx21;
1098             ty               = fscal*dy21;
1099             tz               = fscal*dz21;
1100
1101             /* Update vectorial force */
1102             fix2            += tx;
1103             fiy2            += ty;
1104             fiz2            += tz;
1105             f[j_coord_offset+DIM*1+XX] -= tx;
1106             f[j_coord_offset+DIM*1+YY] -= ty;
1107             f[j_coord_offset+DIM*1+ZZ] -= tz;
1108
1109             /**************************
1110              * CALCULATE INTERACTIONS *
1111              **************************/
1112
1113             r22              = rsq22*rinv22;
1114
1115             /* EWALD ELECTROSTATICS */
1116
1117             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1118             ewrt             = r22*ewtabscale;
1119             ewitab           = ewrt;
1120             eweps            = ewrt-ewitab;
1121             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1122             felec            = qq22*rinv22*(rinvsq22-felec);
1123
1124             fscal            = felec;
1125
1126             /* Calculate temporary vectorial force */
1127             tx               = fscal*dx22;
1128             ty               = fscal*dy22;
1129             tz               = fscal*dz22;
1130
1131             /* Update vectorial force */
1132             fix2            += tx;
1133             fiy2            += ty;
1134             fiz2            += tz;
1135             f[j_coord_offset+DIM*2+XX] -= tx;
1136             f[j_coord_offset+DIM*2+YY] -= ty;
1137             f[j_coord_offset+DIM*2+ZZ] -= tz;
1138
1139             /**************************
1140              * CALCULATE INTERACTIONS *
1141              **************************/
1142
1143             r23              = rsq23*rinv23;
1144
1145             /* EWALD ELECTROSTATICS */
1146
1147             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1148             ewrt             = r23*ewtabscale;
1149             ewitab           = ewrt;
1150             eweps            = ewrt-ewitab;
1151             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1152             felec            = qq23*rinv23*(rinvsq23-felec);
1153
1154             fscal            = felec;
1155
1156             /* Calculate temporary vectorial force */
1157             tx               = fscal*dx23;
1158             ty               = fscal*dy23;
1159             tz               = fscal*dz23;
1160
1161             /* Update vectorial force */
1162             fix2            += tx;
1163             fiy2            += ty;
1164             fiz2            += tz;
1165             f[j_coord_offset+DIM*3+XX] -= tx;
1166             f[j_coord_offset+DIM*3+YY] -= ty;
1167             f[j_coord_offset+DIM*3+ZZ] -= tz;
1168
1169             /**************************
1170              * CALCULATE INTERACTIONS *
1171              **************************/
1172
1173             r31              = rsq31*rinv31;
1174
1175             /* EWALD ELECTROSTATICS */
1176
1177             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1178             ewrt             = r31*ewtabscale;
1179             ewitab           = ewrt;
1180             eweps            = ewrt-ewitab;
1181             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1182             felec            = qq31*rinv31*(rinvsq31-felec);
1183
1184             fscal            = felec;
1185
1186             /* Calculate temporary vectorial force */
1187             tx               = fscal*dx31;
1188             ty               = fscal*dy31;
1189             tz               = fscal*dz31;
1190
1191             /* Update vectorial force */
1192             fix3            += tx;
1193             fiy3            += ty;
1194             fiz3            += tz;
1195             f[j_coord_offset+DIM*1+XX] -= tx;
1196             f[j_coord_offset+DIM*1+YY] -= ty;
1197             f[j_coord_offset+DIM*1+ZZ] -= tz;
1198
1199             /**************************
1200              * CALCULATE INTERACTIONS *
1201              **************************/
1202
1203             r32              = rsq32*rinv32;
1204
1205             /* EWALD ELECTROSTATICS */
1206
1207             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1208             ewrt             = r32*ewtabscale;
1209             ewitab           = ewrt;
1210             eweps            = ewrt-ewitab;
1211             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1212             felec            = qq32*rinv32*(rinvsq32-felec);
1213
1214             fscal            = felec;
1215
1216             /* Calculate temporary vectorial force */
1217             tx               = fscal*dx32;
1218             ty               = fscal*dy32;
1219             tz               = fscal*dz32;
1220
1221             /* Update vectorial force */
1222             fix3            += tx;
1223             fiy3            += ty;
1224             fiz3            += tz;
1225             f[j_coord_offset+DIM*2+XX] -= tx;
1226             f[j_coord_offset+DIM*2+YY] -= ty;
1227             f[j_coord_offset+DIM*2+ZZ] -= tz;
1228
1229             /**************************
1230              * CALCULATE INTERACTIONS *
1231              **************************/
1232
1233             r33              = rsq33*rinv33;
1234
1235             /* EWALD ELECTROSTATICS */
1236
1237             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1238             ewrt             = r33*ewtabscale;
1239             ewitab           = ewrt;
1240             eweps            = ewrt-ewitab;
1241             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1242             felec            = qq33*rinv33*(rinvsq33-felec);
1243
1244             fscal            = felec;
1245
1246             /* Calculate temporary vectorial force */
1247             tx               = fscal*dx33;
1248             ty               = fscal*dy33;
1249             tz               = fscal*dz33;
1250
1251             /* Update vectorial force */
1252             fix3            += tx;
1253             fiy3            += ty;
1254             fiz3            += tz;
1255             f[j_coord_offset+DIM*3+XX] -= tx;
1256             f[j_coord_offset+DIM*3+YY] -= ty;
1257             f[j_coord_offset+DIM*3+ZZ] -= tz;
1258
1259             /* Inner loop uses 344 flops */
1260         }
1261         /* End of innermost loop */
1262
1263         tx = ty = tz = 0;
1264         f[i_coord_offset+DIM*0+XX] += fix0;
1265         f[i_coord_offset+DIM*0+YY] += fiy0;
1266         f[i_coord_offset+DIM*0+ZZ] += fiz0;
1267         tx                         += fix0;
1268         ty                         += fiy0;
1269         tz                         += fiz0;
1270         f[i_coord_offset+DIM*1+XX] += fix1;
1271         f[i_coord_offset+DIM*1+YY] += fiy1;
1272         f[i_coord_offset+DIM*1+ZZ] += fiz1;
1273         tx                         += fix1;
1274         ty                         += fiy1;
1275         tz                         += fiz1;
1276         f[i_coord_offset+DIM*2+XX] += fix2;
1277         f[i_coord_offset+DIM*2+YY] += fiy2;
1278         f[i_coord_offset+DIM*2+ZZ] += fiz2;
1279         tx                         += fix2;
1280         ty                         += fiy2;
1281         tz                         += fiz2;
1282         f[i_coord_offset+DIM*3+XX] += fix3;
1283         f[i_coord_offset+DIM*3+YY] += fiy3;
1284         f[i_coord_offset+DIM*3+ZZ] += fiz3;
1285         tx                         += fix3;
1286         ty                         += fiy3;
1287         tz                         += fiz3;
1288         fshift[i_shift_offset+XX]  += tx;
1289         fshift[i_shift_offset+YY]  += ty;
1290         fshift[i_shift_offset+ZZ]  += tz;
1291
1292         /* Increment number of inner iterations */
1293         inneriter                  += j_index_end - j_index_start;
1294
1295         /* Outer loop uses 39 flops */
1296     }
1297
1298     /* Increment number of outer iterations */
1299     outeriter        += nri;
1300
1301     /* Update outer/inner flops */
1302
1303     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*39 + inneriter*344);
1304 }