src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecEw_VdwBham_GeomW3W3_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,
  15  * but WITHOUT ANY WARRANTY; without even the implied warranty of
  16  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
  17  * Lesser General Public License for more details.
  18  *
  19  * You should have received a copy of the GNU Lesser General Public
  20  * License along with GROMACS; if not, see
  21  * http://www.gnu.org/licenses, or write to the Free Software Foundation,
  22  * Inc., 51 Franklin Street, Fifth Floor, Boston, MA  02110-1301  USA.
  23  *
  24  * If you want to redistribute modifications to GROMACS, please
  25  * consider that scientific software is very special. Version
  26  * control is crucial - bugs must be traceable. We will be happy to
  27  * consider code for inclusion in the official distribution, but
  28  * derived work must not be called official GROMACS. Details are found
  29  * in the README & COPYING files - if they are missing, get the
  30  * official version at http://www.gromacs.org.
  31  *
  32  * To help us fund GROMACS development, we humbly ask that you cite
  33  * the research papers on the package. Check out http://www.gromacs.org.
  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS c kernel generator.
  37  */
  38 #include "gmxpre.h"
  39
  40 #include "config.h"
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "gromacs/legacyheaders/types/simple.h"
  46 #include "gromacs/math/vec.h"
  47 #include "gromacs/legacyheaders/nrnb.h"
  48
  49 /*
  50  * Gromacs nonbonded kernel:   nb_kernel_ElecEw_VdwBham_GeomW3W3_VF_c
  51  * Electrostatics interaction: Ewald
  52  * VdW interaction:            Buckingham
  53  * Geometry:                   Water3-Water3
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecEw_VdwBham_GeomW3W3_VF_c
  58                     (t_nblist                    * gmx_restrict       nlist,
  59                      rvec                        * gmx_restrict          xx,
  60                      rvec                        * gmx_restrict          ff,
  61                      t_forcerec                  * gmx_restrict          fr,
  62                      t_mdatoms                   * gmx_restrict     mdatoms,
  63                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  64                      t_nrnb                      * gmx_restrict        nrnb)
  65 {
  66     int              i_shift_offset,i_coord_offset,j_coord_offset;
  67     int              j_index_start,j_index_end;
  68     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
  69     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
  70     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  71     real             *shiftvec,*fshift,*x,*f;
  72     int              vdwioffset0;
  73     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  74     int              vdwioffset1;
  75     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  76     int              vdwioffset2;
  77     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  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     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
  85     real             dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01,cexp1_01,cexp2_01;
  86     real             dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02,cexp1_02,cexp2_02;
  87     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
  88     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
  89     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
  90     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
  91     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
  92     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
  93     real             velec,felec,velecsum,facel,crf,krf,krf2;
  94     real             *charge;
  95     int              nvdwtype;
  96     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
  97     int              *vdwtype;
  98     real             *vdwparam;
  99     int              ewitab;
 100     real             ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
 101     real             *ewtab;
 102
 103     x                = xx[0];
 104     f                = ff[0];
 105
 106     nri              = nlist->nri;
 107     iinr             = nlist->iinr;
 108     jindex           = nlist->jindex;
 109     jjnr             = nlist->jjnr;
 110     shiftidx         = nlist->shift;
 111     gid              = nlist->gid;
 112     shiftvec         = fr->shift_vec[0];
 113     fshift           = fr->fshift[0];
 114     facel            = fr->epsfac;
 115     charge           = mdatoms->chargeA;
 116     nvdwtype         = fr->ntype;
 117     vdwparam         = fr->nbfp;
 118     vdwtype          = mdatoms->typeA;
 119
 120     sh_ewald         = fr->ic->sh_ewald;
 121     ewtab            = fr->ic->tabq_coul_FDV0;
 122     ewtabscale       = fr->ic->tabq_scale;
 123     ewtabhalfspace   = 0.5/ewtabscale;
 124
 125     /* Setup water-specific parameters */
 126     inr              = nlist->iinr[0];
 127     iq0              = facel*charge[inr+0];
 128     iq1              = facel*charge[inr+1];
 129     iq2              = facel*charge[inr+2];
 130     vdwioffset0      = 3*nvdwtype*vdwtype[inr+0];
 131
 132     jq0              = charge[inr+0];
 133     jq1              = charge[inr+1];
 134     jq2              = charge[inr+2];
 135     vdwjidx0         = 3*vdwtype[inr+0];
 136     qq00             = iq0*jq0;
 137     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 138     cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 139     cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 140     qq01             = iq0*jq1;
 141     qq02             = iq0*jq2;
 142     qq10             = iq1*jq0;
 143     qq11             = iq1*jq1;
 144     qq12             = iq1*jq2;
 145     qq20             = iq2*jq0;
 146     qq21             = iq2*jq1;
 147     qq22             = iq2*jq2;
 148
 149     outeriter        = 0;
 150     inneriter        = 0;
 151
 152     /* Start outer loop over neighborlists */
 153     for(iidx=0; iidx<nri; iidx++)
 154     {
 155         /* Load shift vector for this list */
 156         i_shift_offset   = DIM*shiftidx[iidx];
 157         shX              = shiftvec[i_shift_offset+XX];
 158         shY              = shiftvec[i_shift_offset+YY];
 159         shZ              = shiftvec[i_shift_offset+ZZ];
 160
 161         /* Load limits for loop over neighbors */
 162         j_index_start    = jindex[iidx];
 163         j_index_end      = jindex[iidx+1];
 164
 165         /* Get outer coordinate index */
 166         inr              = iinr[iidx];
 167         i_coord_offset   = DIM*inr;
 168
 169         /* Load i particle coords and add shift vector */
 170         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 171         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 172         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 173         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 174         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 175         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 176         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 177         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 178         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 179
 180         fix0             = 0.0;
 181         fiy0             = 0.0;
 182         fiz0             = 0.0;
 183         fix1             = 0.0;
 184         fiy1             = 0.0;
 185         fiz1             = 0.0;
 186         fix2             = 0.0;
 187         fiy2             = 0.0;
 188         fiz2             = 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
 212             /* Calculate displacement vector */
 213             dx00             = ix0 - jx0;
 214             dy00             = iy0 - jy0;
 215             dz00             = iz0 - jz0;
 216             dx01             = ix0 - jx1;
 217             dy01             = iy0 - jy1;
 218             dz01             = iz0 - jz1;
 219             dx02             = ix0 - jx2;
 220             dy02             = iy0 - jy2;
 221             dz02             = iz0 - jz2;
 222             dx10             = ix1 - jx0;
 223             dy10             = iy1 - jy0;
 224             dz10             = iz1 - jz0;
 225             dx11             = ix1 - jx1;
 226             dy11             = iy1 - jy1;
 227             dz11             = iz1 - jz1;
 228             dx12             = ix1 - jx2;
 229             dy12             = iy1 - jy2;
 230             dz12             = iz1 - jz2;
 231             dx20             = ix2 - jx0;
 232             dy20             = iy2 - jy0;
 233             dz20             = iz2 - jz0;
 234             dx21             = ix2 - jx1;
 235             dy21             = iy2 - jy1;
 236             dz21             = iz2 - jz1;
 237             dx22             = ix2 - jx2;
 238             dy22             = iy2 - jy2;
 239             dz22             = iz2 - jz2;
 240
 241             /* Calculate squared distance and things based on it */
 242             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 243             rsq01            = dx01*dx01+dy01*dy01+dz01*dz01;
 244             rsq02            = dx02*dx02+dy02*dy02+dz02*dz02;
 245             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 246             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 247             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 248             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 249             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 250             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 251
 252             rinv00           = gmx_invsqrt(rsq00);
 253             rinv01           = gmx_invsqrt(rsq01);
 254             rinv02           = gmx_invsqrt(rsq02);
 255             rinv10           = gmx_invsqrt(rsq10);
 256             rinv11           = gmx_invsqrt(rsq11);
 257             rinv12           = gmx_invsqrt(rsq12);
 258             rinv20           = gmx_invsqrt(rsq20);
 259             rinv21           = gmx_invsqrt(rsq21);
 260             rinv22           = gmx_invsqrt(rsq22);
 261
 262             rinvsq00         = rinv00*rinv00;
 263             rinvsq01         = rinv01*rinv01;
 264             rinvsq02         = rinv02*rinv02;
 265             rinvsq10         = rinv10*rinv10;
 266             rinvsq11         = rinv11*rinv11;
 267             rinvsq12         = rinv12*rinv12;
 268             rinvsq20         = rinv20*rinv20;
 269             rinvsq21         = rinv21*rinv21;
 270             rinvsq22         = rinv22*rinv22;
 271
 272             /**************************
 273              * CALCULATE INTERACTIONS *
 274              **************************/
 275
 276             r00              = rsq00*rinv00;
 277
 278             /* EWALD ELECTROSTATICS */
 279
 280             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 281             ewrt             = r00*ewtabscale;
 282             ewitab           = ewrt;
 283             eweps            = ewrt-ewitab;
 284             ewitab           = 4*ewitab;
 285             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 286             velec            = qq00*(rinv00-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 287             felec            = qq00*rinv00*(rinvsq00-felec);
 288
 289             /* BUCKINGHAM DISPERSION/REPULSION */
 290             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 291             vvdw6            = c6_00*rinvsix;
 292             br               = cexp2_00*r00;
 293             vvdwexp          = cexp1_00*exp(-br);
 294             vvdw             = vvdwexp - vvdw6*(1.0/6.0);
 295             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 296
 297             /* Update potential sums from outer loop */
 298             velecsum        += velec;
 299             vvdwsum         += vvdw;
 300
 301             fscal            = felec+fvdw;
 302
 303             /* Calculate temporary vectorial force */
 304             tx               = fscal*dx00;
 305             ty               = fscal*dy00;
 306             tz               = fscal*dz00;
 307
 308             /* Update vectorial force */
 309             fix0            += tx;
 310             fiy0            += ty;
 311             fiz0            += tz;
 312             f[j_coord_offset+DIM*0+XX] -= tx;
 313             f[j_coord_offset+DIM*0+YY] -= ty;
 314             f[j_coord_offset+DIM*0+ZZ] -= tz;
 315
 316             /**************************
 317              * CALCULATE INTERACTIONS *
 318              **************************/
 319
 320             r01              = rsq01*rinv01;
 321
 322             /* EWALD ELECTROSTATICS */
 323
 324             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 325             ewrt             = r01*ewtabscale;
 326             ewitab           = ewrt;
 327             eweps            = ewrt-ewitab;
 328             ewitab           = 4*ewitab;
 329             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 330             velec            = qq01*(rinv01-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 331             felec            = qq01*rinv01*(rinvsq01-felec);
 332
 333             /* Update potential sums from outer loop */
 334             velecsum        += velec;
 335
 336             fscal            = felec;
 337
 338             /* Calculate temporary vectorial force */
 339             tx               = fscal*dx01;
 340             ty               = fscal*dy01;
 341             tz               = fscal*dz01;
 342
 343             /* Update vectorial force */
 344             fix0            += tx;
 345             fiy0            += ty;
 346             fiz0            += tz;
 347             f[j_coord_offset+DIM*1+XX] -= tx;
 348             f[j_coord_offset+DIM*1+YY] -= ty;
 349             f[j_coord_offset+DIM*1+ZZ] -= tz;
 350
 351             /**************************
 352              * CALCULATE INTERACTIONS *
 353              **************************/
 354
 355             r02              = rsq02*rinv02;
 356
 357             /* EWALD ELECTROSTATICS */
 358
 359             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 360             ewrt             = r02*ewtabscale;
 361             ewitab           = ewrt;
 362             eweps            = ewrt-ewitab;
 363             ewitab           = 4*ewitab;
 364             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 365             velec            = qq02*(rinv02-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 366             felec            = qq02*rinv02*(rinvsq02-felec);
 367
 368             /* Update potential sums from outer loop */
 369             velecsum        += velec;
 370
 371             fscal            = felec;
 372
 373             /* Calculate temporary vectorial force */
 374             tx               = fscal*dx02;
 375             ty               = fscal*dy02;
 376             tz               = fscal*dz02;
 377
 378             /* Update vectorial force */
 379             fix0            += tx;
 380             fiy0            += ty;
 381             fiz0            += tz;
 382             f[j_coord_offset+DIM*2+XX] -= tx;
 383             f[j_coord_offset+DIM*2+YY] -= ty;
 384             f[j_coord_offset+DIM*2+ZZ] -= tz;
 385
 386             /**************************
 387              * CALCULATE INTERACTIONS *
 388              **************************/
 389
 390             r10              = rsq10*rinv10;
 391
 392             /* EWALD ELECTROSTATICS */
 393
 394             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 395             ewrt             = r10*ewtabscale;
 396             ewitab           = ewrt;
 397             eweps            = ewrt-ewitab;
 398             ewitab           = 4*ewitab;
 399             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 400             velec            = qq10*(rinv10-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 401             felec            = qq10*rinv10*(rinvsq10-felec);
 402
 403             /* Update potential sums from outer loop */
 404             velecsum        += velec;
 405
 406             fscal            = felec;
 407
 408             /* Calculate temporary vectorial force */
 409             tx               = fscal*dx10;
 410             ty               = fscal*dy10;
 411             tz               = fscal*dz10;
 412
 413             /* Update vectorial force */
 414             fix1            += tx;
 415             fiy1            += ty;
 416             fiz1            += tz;
 417             f[j_coord_offset+DIM*0+XX] -= tx;
 418             f[j_coord_offset+DIM*0+YY] -= ty;
 419             f[j_coord_offset+DIM*0+ZZ] -= tz;
 420
 421             /**************************
 422              * CALCULATE INTERACTIONS *
 423              **************************/
 424
 425             r11              = rsq11*rinv11;
 426
 427             /* EWALD ELECTROSTATICS */
 428
 429             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 430             ewrt             = r11*ewtabscale;
 431             ewitab           = ewrt;
 432             eweps            = ewrt-ewitab;
 433             ewitab           = 4*ewitab;
 434             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 435             velec            = qq11*(rinv11-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 436             felec            = qq11*rinv11*(rinvsq11-felec);
 437
 438             /* Update potential sums from outer loop */
 439             velecsum        += velec;
 440
 441             fscal            = felec;
 442
 443             /* Calculate temporary vectorial force */
 444             tx               = fscal*dx11;
 445             ty               = fscal*dy11;
 446             tz               = fscal*dz11;
 447
 448             /* Update vectorial force */
 449             fix1            += tx;
 450             fiy1            += ty;
 451             fiz1            += tz;
 452             f[j_coord_offset+DIM*1+XX] -= tx;
 453             f[j_coord_offset+DIM*1+YY] -= ty;
 454             f[j_coord_offset+DIM*1+ZZ] -= tz;
 455
 456             /**************************
 457              * CALCULATE INTERACTIONS *
 458              **************************/
 459
 460             r12              = rsq12*rinv12;
 461
 462             /* EWALD ELECTROSTATICS */
 463
 464             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 465             ewrt             = r12*ewtabscale;
 466             ewitab           = ewrt;
 467             eweps            = ewrt-ewitab;
 468             ewitab           = 4*ewitab;
 469             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 470             velec            = qq12*(rinv12-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 471             felec            = qq12*rinv12*(rinvsq12-felec);
 472
 473             /* Update potential sums from outer loop */
 474             velecsum        += velec;
 475
 476             fscal            = felec;
 477
 478             /* Calculate temporary vectorial force */
 479             tx               = fscal*dx12;
 480             ty               = fscal*dy12;
 481             tz               = fscal*dz12;
 482
 483             /* Update vectorial force */
 484             fix1            += tx;
 485             fiy1            += ty;
 486             fiz1            += tz;
 487             f[j_coord_offset+DIM*2+XX] -= tx;
 488             f[j_coord_offset+DIM*2+YY] -= ty;
 489             f[j_coord_offset+DIM*2+ZZ] -= tz;
 490
 491             /**************************
 492              * CALCULATE INTERACTIONS *
 493              **************************/
 494
 495             r20              = rsq20*rinv20;
 496
 497             /* EWALD ELECTROSTATICS */
 498
 499             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 500             ewrt             = r20*ewtabscale;
 501             ewitab           = ewrt;
 502             eweps            = ewrt-ewitab;
 503             ewitab           = 4*ewitab;
 504             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 505             velec            = qq20*(rinv20-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 506             felec            = qq20*rinv20*(rinvsq20-felec);
 507
 508             /* Update potential sums from outer loop */
 509             velecsum        += velec;
 510
 511             fscal            = felec;
 512
 513             /* Calculate temporary vectorial force */
 514             tx               = fscal*dx20;
 515             ty               = fscal*dy20;
 516             tz               = fscal*dz20;
 517
 518             /* Update vectorial force */
 519             fix2            += tx;
 520             fiy2            += ty;
 521             fiz2            += tz;
 522             f[j_coord_offset+DIM*0+XX] -= tx;
 523             f[j_coord_offset+DIM*0+YY] -= ty;
 524             f[j_coord_offset+DIM*0+ZZ] -= tz;
 525
 526             /**************************
 527              * CALCULATE INTERACTIONS *
 528              **************************/
 529
 530             r21              = rsq21*rinv21;
 531
 532             /* EWALD ELECTROSTATICS */
 533
 534             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 535             ewrt             = r21*ewtabscale;
 536             ewitab           = ewrt;
 537             eweps            = ewrt-ewitab;
 538             ewitab           = 4*ewitab;
 539             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 540             velec            = qq21*(rinv21-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 541             felec            = qq21*rinv21*(rinvsq21-felec);
 542
 543             /* Update potential sums from outer loop */
 544             velecsum        += velec;
 545
 546             fscal            = felec;
 547
 548             /* Calculate temporary vectorial force */
 549             tx               = fscal*dx21;
 550             ty               = fscal*dy21;
 551             tz               = fscal*dz21;
 552
 553             /* Update vectorial force */
 554             fix2            += tx;
 555             fiy2            += ty;
 556             fiz2            += tz;
 557             f[j_coord_offset+DIM*1+XX] -= tx;
 558             f[j_coord_offset+DIM*1+YY] -= ty;
 559             f[j_coord_offset+DIM*1+ZZ] -= tz;
 560
 561             /**************************
 562              * CALCULATE INTERACTIONS *
 563              **************************/
 564
 565             r22              = rsq22*rinv22;
 566
 567             /* EWALD ELECTROSTATICS */
 568
 569             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 570             ewrt             = r22*ewtabscale;
 571             ewitab           = ewrt;
 572             eweps            = ewrt-ewitab;
 573             ewitab           = 4*ewitab;
 574             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 575             velec            = qq22*(rinv22-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 576             felec            = qq22*rinv22*(rinvsq22-felec);
 577
 578             /* Update potential sums from outer loop */
 579             velecsum        += velec;
 580
 581             fscal            = felec;
 582
 583             /* Calculate temporary vectorial force */
 584             tx               = fscal*dx22;
 585             ty               = fscal*dy22;
 586             tz               = fscal*dz22;
 587
 588             /* Update vectorial force */
 589             fix2            += tx;
 590             fiy2            += ty;
 591             fiz2            += tz;
 592             f[j_coord_offset+DIM*2+XX] -= tx;
 593             f[j_coord_offset+DIM*2+YY] -= ty;
 594             f[j_coord_offset+DIM*2+ZZ] -= tz;
 595
 596             /* Inner loop uses 398 flops */
 597         }
 598         /* End of innermost loop */
 599
 600         tx = ty = tz = 0;
 601         f[i_coord_offset+DIM*0+XX] += fix0;
 602         f[i_coord_offset+DIM*0+YY] += fiy0;
 603         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 604         tx                         += fix0;
 605         ty                         += fiy0;
 606         tz                         += fiz0;
 607         f[i_coord_offset+DIM*1+XX] += fix1;
 608         f[i_coord_offset+DIM*1+YY] += fiy1;
 609         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 610         tx                         += fix1;
 611         ty                         += fiy1;
 612         tz                         += fiz1;
 613         f[i_coord_offset+DIM*2+XX] += fix2;
 614         f[i_coord_offset+DIM*2+YY] += fiy2;
 615         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 616         tx                         += fix2;
 617         ty                         += fiy2;
 618         tz                         += fiz2;
 619         fshift[i_shift_offset+XX]  += tx;
 620         fshift[i_shift_offset+YY]  += ty;
 621         fshift[i_shift_offset+ZZ]  += tz;
 622
 623         ggid                        = gid[iidx];
 624         /* Update potential energies */
 625         kernel_data->energygrp_elec[ggid] += velecsum;
 626         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 627
 628         /* Increment number of inner iterations */
 629         inneriter                  += j_index_end - j_index_start;
 630
 631         /* Outer loop uses 32 flops */
 632     }
 633
 634     /* Increment number of outer iterations */
 635     outeriter        += nri;
 636
 637     /* Update outer/inner flops */
 638
 639     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*32 + inneriter*398);
 640 }
 641 /*
 642  * Gromacs nonbonded kernel:   nb_kernel_ElecEw_VdwBham_GeomW3W3_F_c
 643  * Electrostatics interaction: Ewald
 644  * VdW interaction:            Buckingham
 645  * Geometry:                   Water3-Water3
 646  * Calculate force/pot:        Force
 647  */
 648 void
 649 nb_kernel_ElecEw_VdwBham_GeomW3W3_F_c
 650                     (t_nblist                    * gmx_restrict       nlist,
 651                      rvec                        * gmx_restrict          xx,
 652                      rvec                        * gmx_restrict          ff,
 653                      t_forcerec                  * gmx_restrict          fr,
 654                      t_mdatoms                   * gmx_restrict     mdatoms,
 655                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 656                      t_nrnb                      * gmx_restrict        nrnb)
 657 {
 658     int              i_shift_offset,i_coord_offset,j_coord_offset;
 659     int              j_index_start,j_index_end;
 660     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 661     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 662     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 663     real             *shiftvec,*fshift,*x,*f;
 664     int              vdwioffset0;
 665     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 666     int              vdwioffset1;
 667     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 668     int              vdwioffset2;
 669     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 670     int              vdwjidx0;
 671     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 672     int              vdwjidx1;
 673     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
 674     int              vdwjidx2;
 675     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
 676     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 677     real             dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01,cexp1_01,cexp2_01;
 678     real             dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02,cexp1_02,cexp2_02;
 679     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
 680     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
 681     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
 682     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
 683     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
 684     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
 685     real             velec,felec,velecsum,facel,crf,krf,krf2;
 686     real             *charge;
 687     int              nvdwtype;
 688     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 689     int              *vdwtype;
 690     real             *vdwparam;
 691     int              ewitab;
 692     real             ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
 693     real             *ewtab;
 694
 695     x                = xx[0];
 696     f                = ff[0];
 697
 698     nri              = nlist->nri;
 699     iinr             = nlist->iinr;
 700     jindex           = nlist->jindex;
 701     jjnr             = nlist->jjnr;
 702     shiftidx         = nlist->shift;
 703     gid              = nlist->gid;
 704     shiftvec         = fr->shift_vec[0];
 705     fshift           = fr->fshift[0];
 706     facel            = fr->epsfac;
 707     charge           = mdatoms->chargeA;
 708     nvdwtype         = fr->ntype;
 709     vdwparam         = fr->nbfp;
 710     vdwtype          = mdatoms->typeA;
 711
 712     sh_ewald         = fr->ic->sh_ewald;
 713     ewtab            = fr->ic->tabq_coul_F;
 714     ewtabscale       = fr->ic->tabq_scale;
 715     ewtabhalfspace   = 0.5/ewtabscale;
 716
 717     /* Setup water-specific parameters */
 718     inr              = nlist->iinr[0];
 719     iq0              = facel*charge[inr+0];
 720     iq1              = facel*charge[inr+1];
 721     iq2              = facel*charge[inr+2];
 722     vdwioffset0      = 3*nvdwtype*vdwtype[inr+0];
 723
 724     jq0              = charge[inr+0];
 725     jq1              = charge[inr+1];
 726     jq2              = charge[inr+2];
 727     vdwjidx0         = 3*vdwtype[inr+0];
 728     qq00             = iq0*jq0;
 729     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 730     cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 731     cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 732     qq01             = iq0*jq1;
 733     qq02             = iq0*jq2;
 734     qq10             = iq1*jq0;
 735     qq11             = iq1*jq1;
 736     qq12             = iq1*jq2;
 737     qq20             = iq2*jq0;
 738     qq21             = iq2*jq1;
 739     qq22             = iq2*jq2;
 740
 741     outeriter        = 0;
 742     inneriter        = 0;
 743
 744     /* Start outer loop over neighborlists */
 745     for(iidx=0; iidx<nri; iidx++)
 746     {
 747         /* Load shift vector for this list */
 748         i_shift_offset   = DIM*shiftidx[iidx];
 749         shX              = shiftvec[i_shift_offset+XX];
 750         shY              = shiftvec[i_shift_offset+YY];
 751         shZ              = shiftvec[i_shift_offset+ZZ];
 752
 753         /* Load limits for loop over neighbors */
 754         j_index_start    = jindex[iidx];
 755         j_index_end      = jindex[iidx+1];
 756
 757         /* Get outer coordinate index */
 758         inr              = iinr[iidx];
 759         i_coord_offset   = DIM*inr;
 760
 761         /* Load i particle coords and add shift vector */
 762         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 763         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 764         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 765         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 766         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 767         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 768         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 769         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 770         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 771
 772         fix0             = 0.0;
 773         fiy0             = 0.0;
 774         fiz0             = 0.0;
 775         fix1             = 0.0;
 776         fiy1             = 0.0;
 777         fiz1             = 0.0;
 778         fix2             = 0.0;
 779         fiy2             = 0.0;
 780         fiz2             = 0.0;
 781
 782         /* Start inner kernel loop */
 783         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 784         {
 785             /* Get j neighbor index, and coordinate index */
 786             jnr              = jjnr[jidx];
 787             j_coord_offset   = DIM*jnr;
 788
 789             /* load j atom coordinates */
 790             jx0              = x[j_coord_offset+DIM*0+XX];
 791             jy0              = x[j_coord_offset+DIM*0+YY];
 792             jz0              = x[j_coord_offset+DIM*0+ZZ];
 793             jx1              = x[j_coord_offset+DIM*1+XX];
 794             jy1              = x[j_coord_offset+DIM*1+YY];
 795             jz1              = x[j_coord_offset+DIM*1+ZZ];
 796             jx2              = x[j_coord_offset+DIM*2+XX];
 797             jy2              = x[j_coord_offset+DIM*2+YY];
 798             jz2              = x[j_coord_offset+DIM*2+ZZ];
 799
 800             /* Calculate displacement vector */
 801             dx00             = ix0 - jx0;
 802             dy00             = iy0 - jy0;
 803             dz00             = iz0 - jz0;
 804             dx01             = ix0 - jx1;
 805             dy01             = iy0 - jy1;
 806             dz01             = iz0 - jz1;
 807             dx02             = ix0 - jx2;
 808             dy02             = iy0 - jy2;
 809             dz02             = iz0 - jz2;
 810             dx10             = ix1 - jx0;
 811             dy10             = iy1 - jy0;
 812             dz10             = iz1 - jz0;
 813             dx11             = ix1 - jx1;
 814             dy11             = iy1 - jy1;
 815             dz11             = iz1 - jz1;
 816             dx12             = ix1 - jx2;
 817             dy12             = iy1 - jy2;
 818             dz12             = iz1 - jz2;
 819             dx20             = ix2 - jx0;
 820             dy20             = iy2 - jy0;
 821             dz20             = iz2 - jz0;
 822             dx21             = ix2 - jx1;
 823             dy21             = iy2 - jy1;
 824             dz21             = iz2 - jz1;
 825             dx22             = ix2 - jx2;
 826             dy22             = iy2 - jy2;
 827             dz22             = iz2 - jz2;
 828
 829             /* Calculate squared distance and things based on it */
 830             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 831             rsq01            = dx01*dx01+dy01*dy01+dz01*dz01;
 832             rsq02            = dx02*dx02+dy02*dy02+dz02*dz02;
 833             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 834             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 835             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 836             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 837             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 838             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 839
 840             rinv00           = gmx_invsqrt(rsq00);
 841             rinv01           = gmx_invsqrt(rsq01);
 842             rinv02           = gmx_invsqrt(rsq02);
 843             rinv10           = gmx_invsqrt(rsq10);
 844             rinv11           = gmx_invsqrt(rsq11);
 845             rinv12           = gmx_invsqrt(rsq12);
 846             rinv20           = gmx_invsqrt(rsq20);
 847             rinv21           = gmx_invsqrt(rsq21);
 848             rinv22           = gmx_invsqrt(rsq22);
 849
 850             rinvsq00         = rinv00*rinv00;
 851             rinvsq01         = rinv01*rinv01;
 852             rinvsq02         = rinv02*rinv02;
 853             rinvsq10         = rinv10*rinv10;
 854             rinvsq11         = rinv11*rinv11;
 855             rinvsq12         = rinv12*rinv12;
 856             rinvsq20         = rinv20*rinv20;
 857             rinvsq21         = rinv21*rinv21;
 858             rinvsq22         = rinv22*rinv22;
 859
 860             /**************************
 861              * CALCULATE INTERACTIONS *
 862              **************************/
 863
 864             r00              = rsq00*rinv00;
 865
 866             /* EWALD ELECTROSTATICS */
 867
 868             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 869             ewrt             = r00*ewtabscale;
 870             ewitab           = ewrt;
 871             eweps            = ewrt-ewitab;
 872             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 873             felec            = qq00*rinv00*(rinvsq00-felec);
 874
 875             /* BUCKINGHAM DISPERSION/REPULSION */
 876             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 877             vvdw6            = c6_00*rinvsix;
 878             br               = cexp2_00*r00;
 879             vvdwexp          = cexp1_00*exp(-br);
 880             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 881
 882             fscal            = felec+fvdw;
 883
 884             /* Calculate temporary vectorial force */
 885             tx               = fscal*dx00;
 886             ty               = fscal*dy00;
 887             tz               = fscal*dz00;
 888
 889             /* Update vectorial force */
 890             fix0            += tx;
 891             fiy0            += ty;
 892             fiz0            += tz;
 893             f[j_coord_offset+DIM*0+XX] -= tx;
 894             f[j_coord_offset+DIM*0+YY] -= ty;
 895             f[j_coord_offset+DIM*0+ZZ] -= tz;
 896
 897             /**************************
 898              * CALCULATE INTERACTIONS *
 899              **************************/
 900
 901             r01              = rsq01*rinv01;
 902
 903             /* EWALD ELECTROSTATICS */
 904
 905             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 906             ewrt             = r01*ewtabscale;
 907             ewitab           = ewrt;
 908             eweps            = ewrt-ewitab;
 909             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 910             felec            = qq01*rinv01*(rinvsq01-felec);
 911
 912             fscal            = felec;
 913
 914             /* Calculate temporary vectorial force */
 915             tx               = fscal*dx01;
 916             ty               = fscal*dy01;
 917             tz               = fscal*dz01;
 918
 919             /* Update vectorial force */
 920             fix0            += tx;
 921             fiy0            += ty;
 922             fiz0            += tz;
 923             f[j_coord_offset+DIM*1+XX] -= tx;
 924             f[j_coord_offset+DIM*1+YY] -= ty;
 925             f[j_coord_offset+DIM*1+ZZ] -= tz;
 926
 927             /**************************
 928              * CALCULATE INTERACTIONS *
 929              **************************/
 930
 931             r02              = rsq02*rinv02;
 932
 933             /* EWALD ELECTROSTATICS */
 934
 935             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 936             ewrt             = r02*ewtabscale;
 937             ewitab           = ewrt;
 938             eweps            = ewrt-ewitab;
 939             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 940             felec            = qq02*rinv02*(rinvsq02-felec);
 941
 942             fscal            = felec;
 943
 944             /* Calculate temporary vectorial force */
 945             tx               = fscal*dx02;
 946             ty               = fscal*dy02;
 947             tz               = fscal*dz02;
 948
 949             /* Update vectorial force */
 950             fix0            += tx;
 951             fiy0            += ty;
 952             fiz0            += tz;
 953             f[j_coord_offset+DIM*2+XX] -= tx;
 954             f[j_coord_offset+DIM*2+YY] -= ty;
 955             f[j_coord_offset+DIM*2+ZZ] -= tz;
 956
 957             /**************************
 958              * CALCULATE INTERACTIONS *
 959              **************************/
 960
 961             r10              = rsq10*rinv10;
 962
 963             /* EWALD ELECTROSTATICS */
 964
 965             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 966             ewrt             = r10*ewtabscale;
 967             ewitab           = ewrt;
 968             eweps            = ewrt-ewitab;
 969             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 970             felec            = qq10*rinv10*(rinvsq10-felec);
 971
 972             fscal            = felec;
 973
 974             /* Calculate temporary vectorial force */
 975             tx               = fscal*dx10;
 976             ty               = fscal*dy10;
 977             tz               = fscal*dz10;
 978
 979             /* Update vectorial force */
 980             fix1            += tx;
 981             fiy1            += ty;
 982             fiz1            += tz;
 983             f[j_coord_offset+DIM*0+XX] -= tx;
 984             f[j_coord_offset+DIM*0+YY] -= ty;
 985             f[j_coord_offset+DIM*0+ZZ] -= tz;
 986
 987             /**************************
 988              * CALCULATE INTERACTIONS *
 989              **************************/
 990
 991             r11              = rsq11*rinv11;
 992
 993             /* EWALD ELECTROSTATICS */
 994
 995             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 996             ewrt             = r11*ewtabscale;
 997             ewitab           = ewrt;
 998             eweps            = ewrt-ewitab;
 999             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1000             felec            = qq11*rinv11*(rinvsq11-felec);
1001
1002             fscal            = felec;
1003
1004             /* Calculate temporary vectorial force */
1005             tx               = fscal*dx11;
1006             ty               = fscal*dy11;
1007             tz               = fscal*dz11;
1008
1009             /* Update vectorial force */
1010             fix1            += tx;
1011             fiy1            += ty;
1012             fiz1            += tz;
1013             f[j_coord_offset+DIM*1+XX] -= tx;
1014             f[j_coord_offset+DIM*1+YY] -= ty;
1015             f[j_coord_offset+DIM*1+ZZ] -= tz;
1016
1017             /**************************
1018              * CALCULATE INTERACTIONS *
1019              **************************/
1020
1021             r12              = rsq12*rinv12;
1022
1023             /* EWALD ELECTROSTATICS */
1024
1025             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1026             ewrt             = r12*ewtabscale;
1027             ewitab           = ewrt;
1028             eweps            = ewrt-ewitab;
1029             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1030             felec            = qq12*rinv12*(rinvsq12-felec);
1031
1032             fscal            = felec;
1033
1034             /* Calculate temporary vectorial force */
1035             tx               = fscal*dx12;
1036             ty               = fscal*dy12;
1037             tz               = fscal*dz12;
1038
1039             /* Update vectorial force */
1040             fix1            += tx;
1041             fiy1            += ty;
1042             fiz1            += tz;
1043             f[j_coord_offset+DIM*2+XX] -= tx;
1044             f[j_coord_offset+DIM*2+YY] -= ty;
1045             f[j_coord_offset+DIM*2+ZZ] -= tz;
1046
1047             /**************************
1048              * CALCULATE INTERACTIONS *
1049              **************************/
1050
1051             r20              = rsq20*rinv20;
1052
1053             /* EWALD ELECTROSTATICS */
1054
1055             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1056             ewrt             = r20*ewtabscale;
1057             ewitab           = ewrt;
1058             eweps            = ewrt-ewitab;
1059             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1060             felec            = qq20*rinv20*(rinvsq20-felec);
1061
1062             fscal            = felec;
1063
1064             /* Calculate temporary vectorial force */
1065             tx               = fscal*dx20;
1066             ty               = fscal*dy20;
1067             tz               = fscal*dz20;
1068
1069             /* Update vectorial force */
1070             fix2            += tx;
1071             fiy2            += ty;
1072             fiz2            += tz;
1073             f[j_coord_offset+DIM*0+XX] -= tx;
1074             f[j_coord_offset+DIM*0+YY] -= ty;
1075             f[j_coord_offset+DIM*0+ZZ] -= tz;
1076
1077             /**************************
1078              * CALCULATE INTERACTIONS *
1079              **************************/
1080
1081             r21              = rsq21*rinv21;
1082
1083             /* EWALD ELECTROSTATICS */
1084
1085             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1086             ewrt             = r21*ewtabscale;
1087             ewitab           = ewrt;
1088             eweps            = ewrt-ewitab;
1089             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1090             felec            = qq21*rinv21*(rinvsq21-felec);
1091
1092             fscal            = felec;
1093
1094             /* Calculate temporary vectorial force */
1095             tx               = fscal*dx21;
1096             ty               = fscal*dy21;
1097             tz               = fscal*dz21;
1098
1099             /* Update vectorial force */
1100             fix2            += tx;
1101             fiy2            += ty;
1102             fiz2            += tz;
1103             f[j_coord_offset+DIM*1+XX] -= tx;
1104             f[j_coord_offset+DIM*1+YY] -= ty;
1105             f[j_coord_offset+DIM*1+ZZ] -= tz;
1106
1107             /**************************
1108              * CALCULATE INTERACTIONS *
1109              **************************/
1110
1111             r22              = rsq22*rinv22;
1112
1113             /* EWALD ELECTROSTATICS */
1114
1115             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1116             ewrt             = r22*ewtabscale;
1117             ewitab           = ewrt;
1118             eweps            = ewrt-ewitab;
1119             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1120             felec            = qq22*rinv22*(rinvsq22-felec);
1121
1122             fscal            = felec;
1123
1124             /* Calculate temporary vectorial force */
1125             tx               = fscal*dx22;
1126             ty               = fscal*dy22;
1127             tz               = fscal*dz22;
1128
1129             /* Update vectorial force */
1130             fix2            += tx;
1131             fiy2            += ty;
1132             fiz2            += tz;
1133             f[j_coord_offset+DIM*2+XX] -= tx;
1134             f[j_coord_offset+DIM*2+YY] -= ty;
1135             f[j_coord_offset+DIM*2+ZZ] -= tz;
1136
1137             /* Inner loop uses 332 flops */
1138         }
1139         /* End of innermost loop */
1140
1141         tx = ty = tz = 0;
1142         f[i_coord_offset+DIM*0+XX] += fix0;
1143         f[i_coord_offset+DIM*0+YY] += fiy0;
1144         f[i_coord_offset+DIM*0+ZZ] += fiz0;
1145         tx                         += fix0;
1146         ty                         += fiy0;
1147         tz                         += fiz0;
1148         f[i_coord_offset+DIM*1+XX] += fix1;
1149         f[i_coord_offset+DIM*1+YY] += fiy1;
1150         f[i_coord_offset+DIM*1+ZZ] += fiz1;
1151         tx                         += fix1;
1152         ty                         += fiy1;
1153         tz                         += fiz1;
1154         f[i_coord_offset+DIM*2+XX] += fix2;
1155         f[i_coord_offset+DIM*2+YY] += fiy2;
1156         f[i_coord_offset+DIM*2+ZZ] += fiz2;
1157         tx                         += fix2;
1158         ty                         += fiy2;
1159         tz                         += fiz2;
1160         fshift[i_shift_offset+XX]  += tx;
1161         fshift[i_shift_offset+YY]  += ty;
1162         fshift[i_shift_offset+ZZ]  += tz;
1163
1164         /* Increment number of inner iterations */
1165         inneriter                  += j_index_end - j_index_start;
1166
1167         /* Outer loop uses 30 flops */
1168     }
1169
1170     /* Increment number of outer iterations */
1171     outeriter        += nri;
1172
1173     /* Update outer/inner flops */
1174
1175     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*30 + inneriter*332);
1176 }