src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecEw_VdwBham_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 "types/simple.h"
  44 #include "gromacs/math/vec.h"
  45 #include "nrnb.h"
  46
  47 /*
  48  * Gromacs nonbonded kernel:   nb_kernel_ElecEw_VdwBham_GeomW4W4_VF_c
  49  * Electrostatics interaction: Ewald
  50  * VdW interaction:            Buckingham
  51  * Geometry:                   Water4-Water4
  52  * Calculate force/pot:        PotentialAndForce
  53  */
  54 void
  55 nb_kernel_ElecEw_VdwBham_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              ewitab;
 103     real             ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
 104     real             *ewtab;
 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     sh_ewald         = fr->ic->sh_ewald;
 124     ewtab            = fr->ic->tabq_coul_FDV0;
 125     ewtabscale       = fr->ic->tabq_scale;
 126     ewtabhalfspace   = 0.5/ewtabscale;
 127
 128     /* Setup water-specific parameters */
 129     inr              = nlist->iinr[0];
 130     iq1              = facel*charge[inr+1];
 131     iq2              = facel*charge[inr+2];
 132     iq3              = facel*charge[inr+3];
 133     vdwioffset0      = 3*nvdwtype*vdwtype[inr+0];
 134
 135     jq1              = charge[inr+1];
 136     jq2              = charge[inr+2];
 137     jq3              = charge[inr+3];
 138     vdwjidx0         = 3*vdwtype[inr+0];
 139     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 140     cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 141     cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 142     qq11             = iq1*jq1;
 143     qq12             = iq1*jq2;
 144     qq13             = iq1*jq3;
 145     qq21             = iq2*jq1;
 146     qq22             = iq2*jq2;
 147     qq23             = iq2*jq3;
 148     qq31             = iq3*jq1;
 149     qq32             = iq3*jq2;
 150     qq33             = iq3*jq3;
 151
 152     outeriter        = 0;
 153     inneriter        = 0;
 154
 155     /* Start outer loop over neighborlists */
 156     for(iidx=0; iidx<nri; iidx++)
 157     {
 158         /* Load shift vector for this list */
 159         i_shift_offset   = DIM*shiftidx[iidx];
 160         shX              = shiftvec[i_shift_offset+XX];
 161         shY              = shiftvec[i_shift_offset+YY];
 162         shZ              = shiftvec[i_shift_offset+ZZ];
 163
 164         /* Load limits for loop over neighbors */
 165         j_index_start    = jindex[iidx];
 166         j_index_end      = jindex[iidx+1];
 167
 168         /* Get outer coordinate index */
 169         inr              = iinr[iidx];
 170         i_coord_offset   = DIM*inr;
 171
 172         /* Load i particle coords and add shift vector */
 173         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 174         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 175         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 176         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 177         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 178         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 179         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 180         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 181         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 182         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 183         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 184         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 185
 186         fix0             = 0.0;
 187         fiy0             = 0.0;
 188         fiz0             = 0.0;
 189         fix1             = 0.0;
 190         fiy1             = 0.0;
 191         fiz1             = 0.0;
 192         fix2             = 0.0;
 193         fiy2             = 0.0;
 194         fiz2             = 0.0;
 195         fix3             = 0.0;
 196         fiy3             = 0.0;
 197         fiz3             = 0.0;
 198
 199         /* Reset potential sums */
 200         velecsum         = 0.0;
 201         vvdwsum          = 0.0;
 202
 203         /* Start inner kernel loop */
 204         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 205         {
 206             /* Get j neighbor index, and coordinate index */
 207             jnr              = jjnr[jidx];
 208             j_coord_offset   = DIM*jnr;
 209
 210             /* load j atom coordinates */
 211             jx0              = x[j_coord_offset+DIM*0+XX];
 212             jy0              = x[j_coord_offset+DIM*0+YY];
 213             jz0              = x[j_coord_offset+DIM*0+ZZ];
 214             jx1              = x[j_coord_offset+DIM*1+XX];
 215             jy1              = x[j_coord_offset+DIM*1+YY];
 216             jz1              = x[j_coord_offset+DIM*1+ZZ];
 217             jx2              = x[j_coord_offset+DIM*2+XX];
 218             jy2              = x[j_coord_offset+DIM*2+YY];
 219             jz2              = x[j_coord_offset+DIM*2+ZZ];
 220             jx3              = x[j_coord_offset+DIM*3+XX];
 221             jy3              = x[j_coord_offset+DIM*3+YY];
 222             jz3              = x[j_coord_offset+DIM*3+ZZ];
 223
 224             /* Calculate displacement vector */
 225             dx00             = ix0 - jx0;
 226             dy00             = iy0 - jy0;
 227             dz00             = iz0 - jz0;
 228             dx11             = ix1 - jx1;
 229             dy11             = iy1 - jy1;
 230             dz11             = iz1 - jz1;
 231             dx12             = ix1 - jx2;
 232             dy12             = iy1 - jy2;
 233             dz12             = iz1 - jz2;
 234             dx13             = ix1 - jx3;
 235             dy13             = iy1 - jy3;
 236             dz13             = iz1 - jz3;
 237             dx21             = ix2 - jx1;
 238             dy21             = iy2 - jy1;
 239             dz21             = iz2 - jz1;
 240             dx22             = ix2 - jx2;
 241             dy22             = iy2 - jy2;
 242             dz22             = iz2 - jz2;
 243             dx23             = ix2 - jx3;
 244             dy23             = iy2 - jy3;
 245             dz23             = iz2 - jz3;
 246             dx31             = ix3 - jx1;
 247             dy31             = iy3 - jy1;
 248             dz31             = iz3 - jz1;
 249             dx32             = ix3 - jx2;
 250             dy32             = iy3 - jy2;
 251             dz32             = iz3 - jz2;
 252             dx33             = ix3 - jx3;
 253             dy33             = iy3 - jy3;
 254             dz33             = iz3 - jz3;
 255
 256             /* Calculate squared distance and things based on it */
 257             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 258             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 259             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 260             rsq13            = dx13*dx13+dy13*dy13+dz13*dz13;
 261             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 262             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 263             rsq23            = dx23*dx23+dy23*dy23+dz23*dz23;
 264             rsq31            = dx31*dx31+dy31*dy31+dz31*dz31;
 265             rsq32            = dx32*dx32+dy32*dy32+dz32*dz32;
 266             rsq33            = dx33*dx33+dy33*dy33+dz33*dz33;
 267
 268             rinv00           = gmx_invsqrt(rsq00);
 269             rinv11           = gmx_invsqrt(rsq11);
 270             rinv12           = gmx_invsqrt(rsq12);
 271             rinv13           = gmx_invsqrt(rsq13);
 272             rinv21           = gmx_invsqrt(rsq21);
 273             rinv22           = gmx_invsqrt(rsq22);
 274             rinv23           = gmx_invsqrt(rsq23);
 275             rinv31           = gmx_invsqrt(rsq31);
 276             rinv32           = gmx_invsqrt(rsq32);
 277             rinv33           = gmx_invsqrt(rsq33);
 278
 279             rinvsq00         = rinv00*rinv00;
 280             rinvsq11         = rinv11*rinv11;
 281             rinvsq12         = rinv12*rinv12;
 282             rinvsq13         = rinv13*rinv13;
 283             rinvsq21         = rinv21*rinv21;
 284             rinvsq22         = rinv22*rinv22;
 285             rinvsq23         = rinv23*rinv23;
 286             rinvsq31         = rinv31*rinv31;
 287             rinvsq32         = rinv32*rinv32;
 288             rinvsq33         = rinv33*rinv33;
 289
 290             /**************************
 291              * CALCULATE INTERACTIONS *
 292              **************************/
 293
 294             r00              = rsq00*rinv00;
 295
 296             /* BUCKINGHAM DISPERSION/REPULSION */
 297             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 298             vvdw6            = c6_00*rinvsix;
 299             br               = cexp2_00*r00;
 300             vvdwexp          = cexp1_00*exp(-br);
 301             vvdw             = vvdwexp - vvdw6*(1.0/6.0);
 302             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 303
 304             /* Update potential sums from outer loop */
 305             vvdwsum         += vvdw;
 306
 307             fscal            = fvdw;
 308
 309             /* Calculate temporary vectorial force */
 310             tx               = fscal*dx00;
 311             ty               = fscal*dy00;
 312             tz               = fscal*dz00;
 313
 314             /* Update vectorial force */
 315             fix0            += tx;
 316             fiy0            += ty;
 317             fiz0            += tz;
 318             f[j_coord_offset+DIM*0+XX] -= tx;
 319             f[j_coord_offset+DIM*0+YY] -= ty;
 320             f[j_coord_offset+DIM*0+ZZ] -= tz;
 321
 322             /**************************
 323              * CALCULATE INTERACTIONS *
 324              **************************/
 325
 326             r11              = rsq11*rinv11;
 327
 328             /* EWALD ELECTROSTATICS */
 329
 330             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 331             ewrt             = r11*ewtabscale;
 332             ewitab           = ewrt;
 333             eweps            = ewrt-ewitab;
 334             ewitab           = 4*ewitab;
 335             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 336             velec            = qq11*(rinv11-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 337             felec            = qq11*rinv11*(rinvsq11-felec);
 338
 339             /* Update potential sums from outer loop */
 340             velecsum        += velec;
 341
 342             fscal            = felec;
 343
 344             /* Calculate temporary vectorial force */
 345             tx               = fscal*dx11;
 346             ty               = fscal*dy11;
 347             tz               = fscal*dz11;
 348
 349             /* Update vectorial force */
 350             fix1            += tx;
 351             fiy1            += ty;
 352             fiz1            += tz;
 353             f[j_coord_offset+DIM*1+XX] -= tx;
 354             f[j_coord_offset+DIM*1+YY] -= ty;
 355             f[j_coord_offset+DIM*1+ZZ] -= tz;
 356
 357             /**************************
 358              * CALCULATE INTERACTIONS *
 359              **************************/
 360
 361             r12              = rsq12*rinv12;
 362
 363             /* EWALD ELECTROSTATICS */
 364
 365             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 366             ewrt             = r12*ewtabscale;
 367             ewitab           = ewrt;
 368             eweps            = ewrt-ewitab;
 369             ewitab           = 4*ewitab;
 370             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 371             velec            = qq12*(rinv12-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 372             felec            = qq12*rinv12*(rinvsq12-felec);
 373
 374             /* Update potential sums from outer loop */
 375             velecsum        += velec;
 376
 377             fscal            = felec;
 378
 379             /* Calculate temporary vectorial force */
 380             tx               = fscal*dx12;
 381             ty               = fscal*dy12;
 382             tz               = fscal*dz12;
 383
 384             /* Update vectorial force */
 385             fix1            += tx;
 386             fiy1            += ty;
 387             fiz1            += tz;
 388             f[j_coord_offset+DIM*2+XX] -= tx;
 389             f[j_coord_offset+DIM*2+YY] -= ty;
 390             f[j_coord_offset+DIM*2+ZZ] -= tz;
 391
 392             /**************************
 393              * CALCULATE INTERACTIONS *
 394              **************************/
 395
 396             r13              = rsq13*rinv13;
 397
 398             /* EWALD ELECTROSTATICS */
 399
 400             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 401             ewrt             = r13*ewtabscale;
 402             ewitab           = ewrt;
 403             eweps            = ewrt-ewitab;
 404             ewitab           = 4*ewitab;
 405             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 406             velec            = qq13*(rinv13-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 407             felec            = qq13*rinv13*(rinvsq13-felec);
 408
 409             /* Update potential sums from outer loop */
 410             velecsum        += velec;
 411
 412             fscal            = felec;
 413
 414             /* Calculate temporary vectorial force */
 415             tx               = fscal*dx13;
 416             ty               = fscal*dy13;
 417             tz               = fscal*dz13;
 418
 419             /* Update vectorial force */
 420             fix1            += tx;
 421             fiy1            += ty;
 422             fiz1            += tz;
 423             f[j_coord_offset+DIM*3+XX] -= tx;
 424             f[j_coord_offset+DIM*3+YY] -= ty;
 425             f[j_coord_offset+DIM*3+ZZ] -= tz;
 426
 427             /**************************
 428              * CALCULATE INTERACTIONS *
 429              **************************/
 430
 431             r21              = rsq21*rinv21;
 432
 433             /* EWALD ELECTROSTATICS */
 434
 435             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 436             ewrt             = r21*ewtabscale;
 437             ewitab           = ewrt;
 438             eweps            = ewrt-ewitab;
 439             ewitab           = 4*ewitab;
 440             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 441             velec            = qq21*(rinv21-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 442             felec            = qq21*rinv21*(rinvsq21-felec);
 443
 444             /* Update potential sums from outer loop */
 445             velecsum        += velec;
 446
 447             fscal            = felec;
 448
 449             /* Calculate temporary vectorial force */
 450             tx               = fscal*dx21;
 451             ty               = fscal*dy21;
 452             tz               = fscal*dz21;
 453
 454             /* Update vectorial force */
 455             fix2            += tx;
 456             fiy2            += ty;
 457             fiz2            += tz;
 458             f[j_coord_offset+DIM*1+XX] -= tx;
 459             f[j_coord_offset+DIM*1+YY] -= ty;
 460             f[j_coord_offset+DIM*1+ZZ] -= tz;
 461
 462             /**************************
 463              * CALCULATE INTERACTIONS *
 464              **************************/
 465
 466             r22              = rsq22*rinv22;
 467
 468             /* EWALD ELECTROSTATICS */
 469
 470             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 471             ewrt             = r22*ewtabscale;
 472             ewitab           = ewrt;
 473             eweps            = ewrt-ewitab;
 474             ewitab           = 4*ewitab;
 475             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 476             velec            = qq22*(rinv22-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 477             felec            = qq22*rinv22*(rinvsq22-felec);
 478
 479             /* Update potential sums from outer loop */
 480             velecsum        += velec;
 481
 482             fscal            = felec;
 483
 484             /* Calculate temporary vectorial force */
 485             tx               = fscal*dx22;
 486             ty               = fscal*dy22;
 487             tz               = fscal*dz22;
 488
 489             /* Update vectorial force */
 490             fix2            += tx;
 491             fiy2            += ty;
 492             fiz2            += tz;
 493             f[j_coord_offset+DIM*2+XX] -= tx;
 494             f[j_coord_offset+DIM*2+YY] -= ty;
 495             f[j_coord_offset+DIM*2+ZZ] -= tz;
 496
 497             /**************************
 498              * CALCULATE INTERACTIONS *
 499              **************************/
 500
 501             r23              = rsq23*rinv23;
 502
 503             /* EWALD ELECTROSTATICS */
 504
 505             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 506             ewrt             = r23*ewtabscale;
 507             ewitab           = ewrt;
 508             eweps            = ewrt-ewitab;
 509             ewitab           = 4*ewitab;
 510             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 511             velec            = qq23*(rinv23-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 512             felec            = qq23*rinv23*(rinvsq23-felec);
 513
 514             /* Update potential sums from outer loop */
 515             velecsum        += velec;
 516
 517             fscal            = felec;
 518
 519             /* Calculate temporary vectorial force */
 520             tx               = fscal*dx23;
 521             ty               = fscal*dy23;
 522             tz               = fscal*dz23;
 523
 524             /* Update vectorial force */
 525             fix2            += tx;
 526             fiy2            += ty;
 527             fiz2            += tz;
 528             f[j_coord_offset+DIM*3+XX] -= tx;
 529             f[j_coord_offset+DIM*3+YY] -= ty;
 530             f[j_coord_offset+DIM*3+ZZ] -= tz;
 531
 532             /**************************
 533              * CALCULATE INTERACTIONS *
 534              **************************/
 535
 536             r31              = rsq31*rinv31;
 537
 538             /* EWALD ELECTROSTATICS */
 539
 540             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 541             ewrt             = r31*ewtabscale;
 542             ewitab           = ewrt;
 543             eweps            = ewrt-ewitab;
 544             ewitab           = 4*ewitab;
 545             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 546             velec            = qq31*(rinv31-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 547             felec            = qq31*rinv31*(rinvsq31-felec);
 548
 549             /* Update potential sums from outer loop */
 550             velecsum        += velec;
 551
 552             fscal            = felec;
 553
 554             /* Calculate temporary vectorial force */
 555             tx               = fscal*dx31;
 556             ty               = fscal*dy31;
 557             tz               = fscal*dz31;
 558
 559             /* Update vectorial force */
 560             fix3            += tx;
 561             fiy3            += ty;
 562             fiz3            += tz;
 563             f[j_coord_offset+DIM*1+XX] -= tx;
 564             f[j_coord_offset+DIM*1+YY] -= ty;
 565             f[j_coord_offset+DIM*1+ZZ] -= tz;
 566
 567             /**************************
 568              * CALCULATE INTERACTIONS *
 569              **************************/
 570
 571             r32              = rsq32*rinv32;
 572
 573             /* EWALD ELECTROSTATICS */
 574
 575             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 576             ewrt             = r32*ewtabscale;
 577             ewitab           = ewrt;
 578             eweps            = ewrt-ewitab;
 579             ewitab           = 4*ewitab;
 580             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 581             velec            = qq32*(rinv32-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 582             felec            = qq32*rinv32*(rinvsq32-felec);
 583
 584             /* Update potential sums from outer loop */
 585             velecsum        += velec;
 586
 587             fscal            = felec;
 588
 589             /* Calculate temporary vectorial force */
 590             tx               = fscal*dx32;
 591             ty               = fscal*dy32;
 592             tz               = fscal*dz32;
 593
 594             /* Update vectorial force */
 595             fix3            += tx;
 596             fiy3            += ty;
 597             fiz3            += tz;
 598             f[j_coord_offset+DIM*2+XX] -= tx;
 599             f[j_coord_offset+DIM*2+YY] -= ty;
 600             f[j_coord_offset+DIM*2+ZZ] -= tz;
 601
 602             /**************************
 603              * CALCULATE INTERACTIONS *
 604              **************************/
 605
 606             r33              = rsq33*rinv33;
 607
 608             /* EWALD ELECTROSTATICS */
 609
 610             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 611             ewrt             = r33*ewtabscale;
 612             ewitab           = ewrt;
 613             eweps            = ewrt-ewitab;
 614             ewitab           = 4*ewitab;
 615             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 616             velec            = qq33*(rinv33-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 617             felec            = qq33*rinv33*(rinvsq33-felec);
 618
 619             /* Update potential sums from outer loop */
 620             velecsum        += velec;
 621
 622             fscal            = felec;
 623
 624             /* Calculate temporary vectorial force */
 625             tx               = fscal*dx33;
 626             ty               = fscal*dy33;
 627             tz               = fscal*dz33;
 628
 629             /* Update vectorial force */
 630             fix3            += tx;
 631             fiy3            += ty;
 632             fiz3            += tz;
 633             f[j_coord_offset+DIM*3+XX] -= tx;
 634             f[j_coord_offset+DIM*3+YY] -= ty;
 635             f[j_coord_offset+DIM*3+ZZ] -= tz;
 636
 637             /* Inner loop uses 421 flops */
 638         }
 639         /* End of innermost loop */
 640
 641         tx = ty = tz = 0;
 642         f[i_coord_offset+DIM*0+XX] += fix0;
 643         f[i_coord_offset+DIM*0+YY] += fiy0;
 644         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 645         tx                         += fix0;
 646         ty                         += fiy0;
 647         tz                         += fiz0;
 648         f[i_coord_offset+DIM*1+XX] += fix1;
 649         f[i_coord_offset+DIM*1+YY] += fiy1;
 650         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 651         tx                         += fix1;
 652         ty                         += fiy1;
 653         tz                         += fiz1;
 654         f[i_coord_offset+DIM*2+XX] += fix2;
 655         f[i_coord_offset+DIM*2+YY] += fiy2;
 656         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 657         tx                         += fix2;
 658         ty                         += fiy2;
 659         tz                         += fiz2;
 660         f[i_coord_offset+DIM*3+XX] += fix3;
 661         f[i_coord_offset+DIM*3+YY] += fiy3;
 662         f[i_coord_offset+DIM*3+ZZ] += fiz3;
 663         tx                         += fix3;
 664         ty                         += fiy3;
 665         tz                         += fiz3;
 666         fshift[i_shift_offset+XX]  += tx;
 667         fshift[i_shift_offset+YY]  += ty;
 668         fshift[i_shift_offset+ZZ]  += tz;
 669
 670         ggid                        = gid[iidx];
 671         /* Update potential energies */
 672         kernel_data->energygrp_elec[ggid] += velecsum;
 673         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 674
 675         /* Increment number of inner iterations */
 676         inneriter                  += j_index_end - j_index_start;
 677
 678         /* Outer loop uses 41 flops */
 679     }
 680
 681     /* Increment number of outer iterations */
 682     outeriter        += nri;
 683
 684     /* Update outer/inner flops */
 685
 686     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*41 + inneriter*421);
 687 }
 688 /*
 689  * Gromacs nonbonded kernel:   nb_kernel_ElecEw_VdwBham_GeomW4W4_F_c
 690  * Electrostatics interaction: Ewald
 691  * VdW interaction:            Buckingham
 692  * Geometry:                   Water4-Water4
 693  * Calculate force/pot:        Force
 694  */
 695 void
 696 nb_kernel_ElecEw_VdwBham_GeomW4W4_F_c
 697                     (t_nblist                    * gmx_restrict       nlist,
 698                      rvec                        * gmx_restrict          xx,
 699                      rvec                        * gmx_restrict          ff,
 700                      t_forcerec                  * gmx_restrict          fr,
 701                      t_mdatoms                   * gmx_restrict     mdatoms,
 702                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 703                      t_nrnb                      * gmx_restrict        nrnb)
 704 {
 705     int              i_shift_offset,i_coord_offset,j_coord_offset;
 706     int              j_index_start,j_index_end;
 707     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 708     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 709     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 710     real             *shiftvec,*fshift,*x,*f;
 711     int              vdwioffset0;
 712     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 713     int              vdwioffset1;
 714     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 715     int              vdwioffset2;
 716     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 717     int              vdwioffset3;
 718     real             ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 719     int              vdwjidx0;
 720     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 721     int              vdwjidx1;
 722     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
 723     int              vdwjidx2;
 724     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
 725     int              vdwjidx3;
 726     real             jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
 727     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 728     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
 729     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
 730     real             dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13,cexp1_13,cexp2_13;
 731     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
 732     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
 733     real             dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23,cexp1_23,cexp2_23;
 734     real             dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31,cexp1_31,cexp2_31;
 735     real             dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32,cexp1_32,cexp2_32;
 736     real             dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33,cexp1_33,cexp2_33;
 737     real             velec,felec,velecsum,facel,crf,krf,krf2;
 738     real             *charge;
 739     int              nvdwtype;
 740     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 741     int              *vdwtype;
 742     real             *vdwparam;
 743     int              ewitab;
 744     real             ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
 745     real             *ewtab;
 746
 747     x                = xx[0];
 748     f                = ff[0];
 749
 750     nri              = nlist->nri;
 751     iinr             = nlist->iinr;
 752     jindex           = nlist->jindex;
 753     jjnr             = nlist->jjnr;
 754     shiftidx         = nlist->shift;
 755     gid              = nlist->gid;
 756     shiftvec         = fr->shift_vec[0];
 757     fshift           = fr->fshift[0];
 758     facel            = fr->epsfac;
 759     charge           = mdatoms->chargeA;
 760     nvdwtype         = fr->ntype;
 761     vdwparam         = fr->nbfp;
 762     vdwtype          = mdatoms->typeA;
 763
 764     sh_ewald         = fr->ic->sh_ewald;
 765     ewtab            = fr->ic->tabq_coul_F;
 766     ewtabscale       = fr->ic->tabq_scale;
 767     ewtabhalfspace   = 0.5/ewtabscale;
 768
 769     /* Setup water-specific parameters */
 770     inr              = nlist->iinr[0];
 771     iq1              = facel*charge[inr+1];
 772     iq2              = facel*charge[inr+2];
 773     iq3              = facel*charge[inr+3];
 774     vdwioffset0      = 3*nvdwtype*vdwtype[inr+0];
 775
 776     jq1              = charge[inr+1];
 777     jq2              = charge[inr+2];
 778     jq3              = charge[inr+3];
 779     vdwjidx0         = 3*vdwtype[inr+0];
 780     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 781     cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 782     cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 783     qq11             = iq1*jq1;
 784     qq12             = iq1*jq2;
 785     qq13             = iq1*jq3;
 786     qq21             = iq2*jq1;
 787     qq22             = iq2*jq2;
 788     qq23             = iq2*jq3;
 789     qq31             = iq3*jq1;
 790     qq32             = iq3*jq2;
 791     qq33             = iq3*jq3;
 792
 793     outeriter        = 0;
 794     inneriter        = 0;
 795
 796     /* Start outer loop over neighborlists */
 797     for(iidx=0; iidx<nri; iidx++)
 798     {
 799         /* Load shift vector for this list */
 800         i_shift_offset   = DIM*shiftidx[iidx];
 801         shX              = shiftvec[i_shift_offset+XX];
 802         shY              = shiftvec[i_shift_offset+YY];
 803         shZ              = shiftvec[i_shift_offset+ZZ];
 804
 805         /* Load limits for loop over neighbors */
 806         j_index_start    = jindex[iidx];
 807         j_index_end      = jindex[iidx+1];
 808
 809         /* Get outer coordinate index */
 810         inr              = iinr[iidx];
 811         i_coord_offset   = DIM*inr;
 812
 813         /* Load i particle coords and add shift vector */
 814         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 815         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 816         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 817         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 818         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 819         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 820         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 821         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 822         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 823         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 824         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 825         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 826
 827         fix0             = 0.0;
 828         fiy0             = 0.0;
 829         fiz0             = 0.0;
 830         fix1             = 0.0;
 831         fiy1             = 0.0;
 832         fiz1             = 0.0;
 833         fix2             = 0.0;
 834         fiy2             = 0.0;
 835         fiz2             = 0.0;
 836         fix3             = 0.0;
 837         fiy3             = 0.0;
 838         fiz3             = 0.0;
 839
 840         /* Start inner kernel loop */
 841         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 842         {
 843             /* Get j neighbor index, and coordinate index */
 844             jnr              = jjnr[jidx];
 845             j_coord_offset   = DIM*jnr;
 846
 847             /* load j atom coordinates */
 848             jx0              = x[j_coord_offset+DIM*0+XX];
 849             jy0              = x[j_coord_offset+DIM*0+YY];
 850             jz0              = x[j_coord_offset+DIM*0+ZZ];
 851             jx1              = x[j_coord_offset+DIM*1+XX];
 852             jy1              = x[j_coord_offset+DIM*1+YY];
 853             jz1              = x[j_coord_offset+DIM*1+ZZ];
 854             jx2              = x[j_coord_offset+DIM*2+XX];
 855             jy2              = x[j_coord_offset+DIM*2+YY];
 856             jz2              = x[j_coord_offset+DIM*2+ZZ];
 857             jx3              = x[j_coord_offset+DIM*3+XX];
 858             jy3              = x[j_coord_offset+DIM*3+YY];
 859             jz3              = x[j_coord_offset+DIM*3+ZZ];
 860
 861             /* Calculate displacement vector */
 862             dx00             = ix0 - jx0;
 863             dy00             = iy0 - jy0;
 864             dz00             = iz0 - jz0;
 865             dx11             = ix1 - jx1;
 866             dy11             = iy1 - jy1;
 867             dz11             = iz1 - jz1;
 868             dx12             = ix1 - jx2;
 869             dy12             = iy1 - jy2;
 870             dz12             = iz1 - jz2;
 871             dx13             = ix1 - jx3;
 872             dy13             = iy1 - jy3;
 873             dz13             = iz1 - jz3;
 874             dx21             = ix2 - jx1;
 875             dy21             = iy2 - jy1;
 876             dz21             = iz2 - jz1;
 877             dx22             = ix2 - jx2;
 878             dy22             = iy2 - jy2;
 879             dz22             = iz2 - jz2;
 880             dx23             = ix2 - jx3;
 881             dy23             = iy2 - jy3;
 882             dz23             = iz2 - jz3;
 883             dx31             = ix3 - jx1;
 884             dy31             = iy3 - jy1;
 885             dz31             = iz3 - jz1;
 886             dx32             = ix3 - jx2;
 887             dy32             = iy3 - jy2;
 888             dz32             = iz3 - jz2;
 889             dx33             = ix3 - jx3;
 890             dy33             = iy3 - jy3;
 891             dz33             = iz3 - jz3;
 892
 893             /* Calculate squared distance and things based on it */
 894             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 895             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 896             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 897             rsq13            = dx13*dx13+dy13*dy13+dz13*dz13;
 898             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 899             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 900             rsq23            = dx23*dx23+dy23*dy23+dz23*dz23;
 901             rsq31            = dx31*dx31+dy31*dy31+dz31*dz31;
 902             rsq32            = dx32*dx32+dy32*dy32+dz32*dz32;
 903             rsq33            = dx33*dx33+dy33*dy33+dz33*dz33;
 904
 905             rinv00           = gmx_invsqrt(rsq00);
 906             rinv11           = gmx_invsqrt(rsq11);
 907             rinv12           = gmx_invsqrt(rsq12);
 908             rinv13           = gmx_invsqrt(rsq13);
 909             rinv21           = gmx_invsqrt(rsq21);
 910             rinv22           = gmx_invsqrt(rsq22);
 911             rinv23           = gmx_invsqrt(rsq23);
 912             rinv31           = gmx_invsqrt(rsq31);
 913             rinv32           = gmx_invsqrt(rsq32);
 914             rinv33           = gmx_invsqrt(rsq33);
 915
 916             rinvsq00         = rinv00*rinv00;
 917             rinvsq11         = rinv11*rinv11;
 918             rinvsq12         = rinv12*rinv12;
 919             rinvsq13         = rinv13*rinv13;
 920             rinvsq21         = rinv21*rinv21;
 921             rinvsq22         = rinv22*rinv22;
 922             rinvsq23         = rinv23*rinv23;
 923             rinvsq31         = rinv31*rinv31;
 924             rinvsq32         = rinv32*rinv32;
 925             rinvsq33         = rinv33*rinv33;
 926
 927             /**************************
 928              * CALCULATE INTERACTIONS *
 929              **************************/
 930
 931             r00              = rsq00*rinv00;
 932
 933             /* BUCKINGHAM DISPERSION/REPULSION */
 934             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 935             vvdw6            = c6_00*rinvsix;
 936             br               = cexp2_00*r00;
 937             vvdwexp          = cexp1_00*exp(-br);
 938             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 939
 940             fscal            = fvdw;
 941
 942             /* Calculate temporary vectorial force */
 943             tx               = fscal*dx00;
 944             ty               = fscal*dy00;
 945             tz               = fscal*dz00;
 946
 947             /* Update vectorial force */
 948             fix0            += tx;
 949             fiy0            += ty;
 950             fiz0            += tz;
 951             f[j_coord_offset+DIM*0+XX] -= tx;
 952             f[j_coord_offset+DIM*0+YY] -= ty;
 953             f[j_coord_offset+DIM*0+ZZ] -= tz;
 954
 955             /**************************
 956              * CALCULATE INTERACTIONS *
 957              **************************/
 958
 959             r11              = rsq11*rinv11;
 960
 961             /* EWALD ELECTROSTATICS */
 962
 963             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 964             ewrt             = r11*ewtabscale;
 965             ewitab           = ewrt;
 966             eweps            = ewrt-ewitab;
 967             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 968             felec            = qq11*rinv11*(rinvsq11-felec);
 969
 970             fscal            = felec;
 971
 972             /* Calculate temporary vectorial force */
 973             tx               = fscal*dx11;
 974             ty               = fscal*dy11;
 975             tz               = fscal*dz11;
 976
 977             /* Update vectorial force */
 978             fix1            += tx;
 979             fiy1            += ty;
 980             fiz1            += tz;
 981             f[j_coord_offset+DIM*1+XX] -= tx;
 982             f[j_coord_offset+DIM*1+YY] -= ty;
 983             f[j_coord_offset+DIM*1+ZZ] -= tz;
 984
 985             /**************************
 986              * CALCULATE INTERACTIONS *
 987              **************************/
 988
 989             r12              = rsq12*rinv12;
 990
 991             /* EWALD ELECTROSTATICS */
 992
 993             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 994             ewrt             = r12*ewtabscale;
 995             ewitab           = ewrt;
 996             eweps            = ewrt-ewitab;
 997             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 998             felec            = qq12*rinv12*(rinvsq12-felec);
 999
1000             fscal            = felec;
1001
1002             /* Calculate temporary vectorial force */
1003             tx               = fscal*dx12;
1004             ty               = fscal*dy12;
1005             tz               = fscal*dz12;
1006
1007             /* Update vectorial force */
1008             fix1            += tx;
1009             fiy1            += ty;
1010             fiz1            += tz;
1011             f[j_coord_offset+DIM*2+XX] -= tx;
1012             f[j_coord_offset+DIM*2+YY] -= ty;
1013             f[j_coord_offset+DIM*2+ZZ] -= tz;
1014
1015             /**************************
1016              * CALCULATE INTERACTIONS *
1017              **************************/
1018
1019             r13              = rsq13*rinv13;
1020
1021             /* EWALD ELECTROSTATICS */
1022
1023             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1024             ewrt             = r13*ewtabscale;
1025             ewitab           = ewrt;
1026             eweps            = ewrt-ewitab;
1027             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1028             felec            = qq13*rinv13*(rinvsq13-felec);
1029
1030             fscal            = felec;
1031
1032             /* Calculate temporary vectorial force */
1033             tx               = fscal*dx13;
1034             ty               = fscal*dy13;
1035             tz               = fscal*dz13;
1036
1037             /* Update vectorial force */
1038             fix1            += tx;
1039             fiy1            += ty;
1040             fiz1            += tz;
1041             f[j_coord_offset+DIM*3+XX] -= tx;
1042             f[j_coord_offset+DIM*3+YY] -= ty;
1043             f[j_coord_offset+DIM*3+ZZ] -= tz;
1044
1045             /**************************
1046              * CALCULATE INTERACTIONS *
1047              **************************/
1048
1049             r21              = rsq21*rinv21;
1050
1051             /* EWALD ELECTROSTATICS */
1052
1053             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1054             ewrt             = r21*ewtabscale;
1055             ewitab           = ewrt;
1056             eweps            = ewrt-ewitab;
1057             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1058             felec            = qq21*rinv21*(rinvsq21-felec);
1059
1060             fscal            = felec;
1061
1062             /* Calculate temporary vectorial force */
1063             tx               = fscal*dx21;
1064             ty               = fscal*dy21;
1065             tz               = fscal*dz21;
1066
1067             /* Update vectorial force */
1068             fix2            += tx;
1069             fiy2            += ty;
1070             fiz2            += tz;
1071             f[j_coord_offset+DIM*1+XX] -= tx;
1072             f[j_coord_offset+DIM*1+YY] -= ty;
1073             f[j_coord_offset+DIM*1+ZZ] -= tz;
1074
1075             /**************************
1076              * CALCULATE INTERACTIONS *
1077              **************************/
1078
1079             r22              = rsq22*rinv22;
1080
1081             /* EWALD ELECTROSTATICS */
1082
1083             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1084             ewrt             = r22*ewtabscale;
1085             ewitab           = ewrt;
1086             eweps            = ewrt-ewitab;
1087             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1088             felec            = qq22*rinv22*(rinvsq22-felec);
1089
1090             fscal            = felec;
1091
1092             /* Calculate temporary vectorial force */
1093             tx               = fscal*dx22;
1094             ty               = fscal*dy22;
1095             tz               = fscal*dz22;
1096
1097             /* Update vectorial force */
1098             fix2            += tx;
1099             fiy2            += ty;
1100             fiz2            += tz;
1101             f[j_coord_offset+DIM*2+XX] -= tx;
1102             f[j_coord_offset+DIM*2+YY] -= ty;
1103             f[j_coord_offset+DIM*2+ZZ] -= tz;
1104
1105             /**************************
1106              * CALCULATE INTERACTIONS *
1107              **************************/
1108
1109             r23              = rsq23*rinv23;
1110
1111             /* EWALD ELECTROSTATICS */
1112
1113             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1114             ewrt             = r23*ewtabscale;
1115             ewitab           = ewrt;
1116             eweps            = ewrt-ewitab;
1117             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1118             felec            = qq23*rinv23*(rinvsq23-felec);
1119
1120             fscal            = felec;
1121
1122             /* Calculate temporary vectorial force */
1123             tx               = fscal*dx23;
1124             ty               = fscal*dy23;
1125             tz               = fscal*dz23;
1126
1127             /* Update vectorial force */
1128             fix2            += tx;
1129             fiy2            += ty;
1130             fiz2            += tz;
1131             f[j_coord_offset+DIM*3+XX] -= tx;
1132             f[j_coord_offset+DIM*3+YY] -= ty;
1133             f[j_coord_offset+DIM*3+ZZ] -= tz;
1134
1135             /**************************
1136              * CALCULATE INTERACTIONS *
1137              **************************/
1138
1139             r31              = rsq31*rinv31;
1140
1141             /* EWALD ELECTROSTATICS */
1142
1143             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1144             ewrt             = r31*ewtabscale;
1145             ewitab           = ewrt;
1146             eweps            = ewrt-ewitab;
1147             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1148             felec            = qq31*rinv31*(rinvsq31-felec);
1149
1150             fscal            = felec;
1151
1152             /* Calculate temporary vectorial force */
1153             tx               = fscal*dx31;
1154             ty               = fscal*dy31;
1155             tz               = fscal*dz31;
1156
1157             /* Update vectorial force */
1158             fix3            += tx;
1159             fiy3            += ty;
1160             fiz3            += tz;
1161             f[j_coord_offset+DIM*1+XX] -= tx;
1162             f[j_coord_offset+DIM*1+YY] -= ty;
1163             f[j_coord_offset+DIM*1+ZZ] -= tz;
1164
1165             /**************************
1166              * CALCULATE INTERACTIONS *
1167              **************************/
1168
1169             r32              = rsq32*rinv32;
1170
1171             /* EWALD ELECTROSTATICS */
1172
1173             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1174             ewrt             = r32*ewtabscale;
1175             ewitab           = ewrt;
1176             eweps            = ewrt-ewitab;
1177             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1178             felec            = qq32*rinv32*(rinvsq32-felec);
1179
1180             fscal            = felec;
1181
1182             /* Calculate temporary vectorial force */
1183             tx               = fscal*dx32;
1184             ty               = fscal*dy32;
1185             tz               = fscal*dz32;
1186
1187             /* Update vectorial force */
1188             fix3            += tx;
1189             fiy3            += ty;
1190             fiz3            += tz;
1191             f[j_coord_offset+DIM*2+XX] -= tx;
1192             f[j_coord_offset+DIM*2+YY] -= ty;
1193             f[j_coord_offset+DIM*2+ZZ] -= tz;
1194
1195             /**************************
1196              * CALCULATE INTERACTIONS *
1197              **************************/
1198
1199             r33              = rsq33*rinv33;
1200
1201             /* EWALD ELECTROSTATICS */
1202
1203             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1204             ewrt             = r33*ewtabscale;
1205             ewitab           = ewrt;
1206             eweps            = ewrt-ewitab;
1207             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1208             felec            = qq33*rinv33*(rinvsq33-felec);
1209
1210             fscal            = felec;
1211
1212             /* Calculate temporary vectorial force */
1213             tx               = fscal*dx33;
1214             ty               = fscal*dy33;
1215             tz               = fscal*dz33;
1216
1217             /* Update vectorial force */
1218             fix3            += tx;
1219             fiy3            += ty;
1220             fiz3            += tz;
1221             f[j_coord_offset+DIM*3+XX] -= tx;
1222             f[j_coord_offset+DIM*3+YY] -= ty;
1223             f[j_coord_offset+DIM*3+ZZ] -= tz;
1224
1225             /* Inner loop uses 355 flops */
1226         }
1227         /* End of innermost loop */
1228
1229         tx = ty = tz = 0;
1230         f[i_coord_offset+DIM*0+XX] += fix0;
1231         f[i_coord_offset+DIM*0+YY] += fiy0;
1232         f[i_coord_offset+DIM*0+ZZ] += fiz0;
1233         tx                         += fix0;
1234         ty                         += fiy0;
1235         tz                         += fiz0;
1236         f[i_coord_offset+DIM*1+XX] += fix1;
1237         f[i_coord_offset+DIM*1+YY] += fiy1;
1238         f[i_coord_offset+DIM*1+ZZ] += fiz1;
1239         tx                         += fix1;
1240         ty                         += fiy1;
1241         tz                         += fiz1;
1242         f[i_coord_offset+DIM*2+XX] += fix2;
1243         f[i_coord_offset+DIM*2+YY] += fiy2;
1244         f[i_coord_offset+DIM*2+ZZ] += fiz2;
1245         tx                         += fix2;
1246         ty                         += fiy2;
1247         tz                         += fiz2;
1248         f[i_coord_offset+DIM*3+XX] += fix3;
1249         f[i_coord_offset+DIM*3+YY] += fiy3;
1250         f[i_coord_offset+DIM*3+ZZ] += fiz3;
1251         tx                         += fix3;
1252         ty                         += fiy3;
1253         tz                         += fiz3;
1254         fshift[i_shift_offset+XX]  += tx;
1255         fshift[i_shift_offset+YY]  += ty;
1256         fshift[i_shift_offset+ZZ]  += tz;
1257
1258         /* Increment number of inner iterations */
1259         inneriter                  += j_index_end - j_index_start;
1260
1261         /* Outer loop uses 39 flops */
1262     }
1263
1264     /* Increment number of outer iterations */
1265     outeriter        += nri;
1266
1267     /* Update outer/inner flops */
1268
1269     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*39 + inneriter*355);
1270 }