src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecEw_VdwLJ_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,
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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 "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_VdwLJ_GeomW3W3_VF_c
  51  * Electrostatics interaction: Ewald
  52  * VdW interaction:            LennardJones
  53  * Geometry:                   Water3-Water3
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecEw_VdwLJ_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      = 2*nvdwtype*vdwtype[inr+0];
 131
 132     jq0              = charge[inr+0];
 133     jq1              = charge[inr+1];
 134     jq2              = charge[inr+2];
 135     vdwjidx0         = 2*vdwtype[inr+0];
 136     qq00             = iq0*jq0;
 137     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 138     c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 139     qq01             = iq0*jq1;
 140     qq02             = iq0*jq2;
 141     qq10             = iq1*jq0;
 142     qq11             = iq1*jq1;
 143     qq12             = iq1*jq2;
 144     qq20             = iq2*jq0;
 145     qq21             = iq2*jq1;
 146     qq22             = iq2*jq2;
 147
 148     outeriter        = 0;
 149     inneriter        = 0;
 150
 151     /* Start outer loop over neighborlists */
 152     for(iidx=0; iidx<nri; iidx++)
 153     {
 154         /* Load shift vector for this list */
 155         i_shift_offset   = DIM*shiftidx[iidx];
 156         shX              = shiftvec[i_shift_offset+XX];
 157         shY              = shiftvec[i_shift_offset+YY];
 158         shZ              = shiftvec[i_shift_offset+ZZ];
 159
 160         /* Load limits for loop over neighbors */
 161         j_index_start    = jindex[iidx];
 162         j_index_end      = jindex[iidx+1];
 163
 164         /* Get outer coordinate index */
 165         inr              = iinr[iidx];
 166         i_coord_offset   = DIM*inr;
 167
 168         /* Load i particle coords and add shift vector */
 169         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 170         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 171         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 172         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 173         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 174         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 175         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 176         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 177         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 178
 179         fix0             = 0.0;
 180         fiy0             = 0.0;
 181         fiz0             = 0.0;
 182         fix1             = 0.0;
 183         fiy1             = 0.0;
 184         fiz1             = 0.0;
 185         fix2             = 0.0;
 186         fiy2             = 0.0;
 187         fiz2             = 0.0;
 188
 189         /* Reset potential sums */
 190         velecsum         = 0.0;
 191         vvdwsum          = 0.0;
 192
 193         /* Start inner kernel loop */
 194         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 195         {
 196             /* Get j neighbor index, and coordinate index */
 197             jnr              = jjnr[jidx];
 198             j_coord_offset   = DIM*jnr;
 199
 200             /* load j atom coordinates */
 201             jx0              = x[j_coord_offset+DIM*0+XX];
 202             jy0              = x[j_coord_offset+DIM*0+YY];
 203             jz0              = x[j_coord_offset+DIM*0+ZZ];
 204             jx1              = x[j_coord_offset+DIM*1+XX];
 205             jy1              = x[j_coord_offset+DIM*1+YY];
 206             jz1              = x[j_coord_offset+DIM*1+ZZ];
 207             jx2              = x[j_coord_offset+DIM*2+XX];
 208             jy2              = x[j_coord_offset+DIM*2+YY];
 209             jz2              = x[j_coord_offset+DIM*2+ZZ];
 210
 211             /* Calculate displacement vector */
 212             dx00             = ix0 - jx0;
 213             dy00             = iy0 - jy0;
 214             dz00             = iz0 - jz0;
 215             dx01             = ix0 - jx1;
 216             dy01             = iy0 - jy1;
 217             dz01             = iz0 - jz1;
 218             dx02             = ix0 - jx2;
 219             dy02             = iy0 - jy2;
 220             dz02             = iz0 - jz2;
 221             dx10             = ix1 - jx0;
 222             dy10             = iy1 - jy0;
 223             dz10             = iz1 - jz0;
 224             dx11             = ix1 - jx1;
 225             dy11             = iy1 - jy1;
 226             dz11             = iz1 - jz1;
 227             dx12             = ix1 - jx2;
 228             dy12             = iy1 - jy2;
 229             dz12             = iz1 - jz2;
 230             dx20             = ix2 - jx0;
 231             dy20             = iy2 - jy0;
 232             dz20             = iz2 - jz0;
 233             dx21             = ix2 - jx1;
 234             dy21             = iy2 - jy1;
 235             dz21             = iz2 - jz1;
 236             dx22             = ix2 - jx2;
 237             dy22             = iy2 - jy2;
 238             dz22             = iz2 - jz2;
 239
 240             /* Calculate squared distance and things based on it */
 241             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 242             rsq01            = dx01*dx01+dy01*dy01+dz01*dz01;
 243             rsq02            = dx02*dx02+dy02*dy02+dz02*dz02;
 244             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 245             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 246             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 247             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 248             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 249             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 250
 251             rinv00           = gmx_invsqrt(rsq00);
 252             rinv01           = gmx_invsqrt(rsq01);
 253             rinv02           = gmx_invsqrt(rsq02);
 254             rinv10           = gmx_invsqrt(rsq10);
 255             rinv11           = gmx_invsqrt(rsq11);
 256             rinv12           = gmx_invsqrt(rsq12);
 257             rinv20           = gmx_invsqrt(rsq20);
 258             rinv21           = gmx_invsqrt(rsq21);
 259             rinv22           = gmx_invsqrt(rsq22);
 260
 261             rinvsq00         = rinv00*rinv00;
 262             rinvsq01         = rinv01*rinv01;
 263             rinvsq02         = rinv02*rinv02;
 264             rinvsq10         = rinv10*rinv10;
 265             rinvsq11         = rinv11*rinv11;
 266             rinvsq12         = rinv12*rinv12;
 267             rinvsq20         = rinv20*rinv20;
 268             rinvsq21         = rinv21*rinv21;
 269             rinvsq22         = rinv22*rinv22;
 270
 271             /**************************
 272              * CALCULATE INTERACTIONS *
 273              **************************/
 274
 275             r00              = rsq00*rinv00;
 276
 277             /* EWALD ELECTROSTATICS */
 278
 279             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 280             ewrt             = r00*ewtabscale;
 281             ewitab           = ewrt;
 282             eweps            = ewrt-ewitab;
 283             ewitab           = 4*ewitab;
 284             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 285             velec            = qq00*(rinv00-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 286             felec            = qq00*rinv00*(rinvsq00-felec);
 287
 288             /* LENNARD-JONES DISPERSION/REPULSION */
 289
 290             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 291             vvdw6            = c6_00*rinvsix;
 292             vvdw12           = c12_00*rinvsix*rinvsix;
 293             vvdw             = vvdw12*(1.0/12.0) - vvdw6*(1.0/6.0);
 294             fvdw             = (vvdw12-vvdw6)*rinvsq00;
 295
 296             /* Update potential sums from outer loop */
 297             velecsum        += velec;
 298             vvdwsum         += vvdw;
 299
 300             fscal            = felec+fvdw;
 301
 302             /* Calculate temporary vectorial force */
 303             tx               = fscal*dx00;
 304             ty               = fscal*dy00;
 305             tz               = fscal*dz00;
 306
 307             /* Update vectorial force */
 308             fix0            += tx;
 309             fiy0            += ty;
 310             fiz0            += tz;
 311             f[j_coord_offset+DIM*0+XX] -= tx;
 312             f[j_coord_offset+DIM*0+YY] -= ty;
 313             f[j_coord_offset+DIM*0+ZZ] -= tz;
 314
 315             /**************************
 316              * CALCULATE INTERACTIONS *
 317              **************************/
 318
 319             r01              = rsq01*rinv01;
 320
 321             /* EWALD ELECTROSTATICS */
 322
 323             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 324             ewrt             = r01*ewtabscale;
 325             ewitab           = ewrt;
 326             eweps            = ewrt-ewitab;
 327             ewitab           = 4*ewitab;
 328             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 329             velec            = qq01*(rinv01-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 330             felec            = qq01*rinv01*(rinvsq01-felec);
 331
 332             /* Update potential sums from outer loop */
 333             velecsum        += velec;
 334
 335             fscal            = felec;
 336
 337             /* Calculate temporary vectorial force */
 338             tx               = fscal*dx01;
 339             ty               = fscal*dy01;
 340             tz               = fscal*dz01;
 341
 342             /* Update vectorial force */
 343             fix0            += tx;
 344             fiy0            += ty;
 345             fiz0            += tz;
 346             f[j_coord_offset+DIM*1+XX] -= tx;
 347             f[j_coord_offset+DIM*1+YY] -= ty;
 348             f[j_coord_offset+DIM*1+ZZ] -= tz;
 349
 350             /**************************
 351              * CALCULATE INTERACTIONS *
 352              **************************/
 353
 354             r02              = rsq02*rinv02;
 355
 356             /* EWALD ELECTROSTATICS */
 357
 358             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 359             ewrt             = r02*ewtabscale;
 360             ewitab           = ewrt;
 361             eweps            = ewrt-ewitab;
 362             ewitab           = 4*ewitab;
 363             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 364             velec            = qq02*(rinv02-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 365             felec            = qq02*rinv02*(rinvsq02-felec);
 366
 367             /* Update potential sums from outer loop */
 368             velecsum        += velec;
 369
 370             fscal            = felec;
 371
 372             /* Calculate temporary vectorial force */
 373             tx               = fscal*dx02;
 374             ty               = fscal*dy02;
 375             tz               = fscal*dz02;
 376
 377             /* Update vectorial force */
 378             fix0            += tx;
 379             fiy0            += ty;
 380             fiz0            += tz;
 381             f[j_coord_offset+DIM*2+XX] -= tx;
 382             f[j_coord_offset+DIM*2+YY] -= ty;
 383             f[j_coord_offset+DIM*2+ZZ] -= tz;
 384
 385             /**************************
 386              * CALCULATE INTERACTIONS *
 387              **************************/
 388
 389             r10              = rsq10*rinv10;
 390
 391             /* EWALD ELECTROSTATICS */
 392
 393             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 394             ewrt             = r10*ewtabscale;
 395             ewitab           = ewrt;
 396             eweps            = ewrt-ewitab;
 397             ewitab           = 4*ewitab;
 398             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 399             velec            = qq10*(rinv10-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 400             felec            = qq10*rinv10*(rinvsq10-felec);
 401
 402             /* Update potential sums from outer loop */
 403             velecsum        += velec;
 404
 405             fscal            = felec;
 406
 407             /* Calculate temporary vectorial force */
 408             tx               = fscal*dx10;
 409             ty               = fscal*dy10;
 410             tz               = fscal*dz10;
 411
 412             /* Update vectorial force */
 413             fix1            += tx;
 414             fiy1            += ty;
 415             fiz1            += tz;
 416             f[j_coord_offset+DIM*0+XX] -= tx;
 417             f[j_coord_offset+DIM*0+YY] -= ty;
 418             f[j_coord_offset+DIM*0+ZZ] -= tz;
 419
 420             /**************************
 421              * CALCULATE INTERACTIONS *
 422              **************************/
 423
 424             r11              = rsq11*rinv11;
 425
 426             /* EWALD ELECTROSTATICS */
 427
 428             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 429             ewrt             = r11*ewtabscale;
 430             ewitab           = ewrt;
 431             eweps            = ewrt-ewitab;
 432             ewitab           = 4*ewitab;
 433             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 434             velec            = qq11*(rinv11-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 435             felec            = qq11*rinv11*(rinvsq11-felec);
 436
 437             /* Update potential sums from outer loop */
 438             velecsum        += velec;
 439
 440             fscal            = felec;
 441
 442             /* Calculate temporary vectorial force */
 443             tx               = fscal*dx11;
 444             ty               = fscal*dy11;
 445             tz               = fscal*dz11;
 446
 447             /* Update vectorial force */
 448             fix1            += tx;
 449             fiy1            += ty;
 450             fiz1            += tz;
 451             f[j_coord_offset+DIM*1+XX] -= tx;
 452             f[j_coord_offset+DIM*1+YY] -= ty;
 453             f[j_coord_offset+DIM*1+ZZ] -= tz;
 454
 455             /**************************
 456              * CALCULATE INTERACTIONS *
 457              **************************/
 458
 459             r12              = rsq12*rinv12;
 460
 461             /* EWALD ELECTROSTATICS */
 462
 463             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 464             ewrt             = r12*ewtabscale;
 465             ewitab           = ewrt;
 466             eweps            = ewrt-ewitab;
 467             ewitab           = 4*ewitab;
 468             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 469             velec            = qq12*(rinv12-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 470             felec            = qq12*rinv12*(rinvsq12-felec);
 471
 472             /* Update potential sums from outer loop */
 473             velecsum        += velec;
 474
 475             fscal            = felec;
 476
 477             /* Calculate temporary vectorial force */
 478             tx               = fscal*dx12;
 479             ty               = fscal*dy12;
 480             tz               = fscal*dz12;
 481
 482             /* Update vectorial force */
 483             fix1            += tx;
 484             fiy1            += ty;
 485             fiz1            += tz;
 486             f[j_coord_offset+DIM*2+XX] -= tx;
 487             f[j_coord_offset+DIM*2+YY] -= ty;
 488             f[j_coord_offset+DIM*2+ZZ] -= tz;
 489
 490             /**************************
 491              * CALCULATE INTERACTIONS *
 492              **************************/
 493
 494             r20              = rsq20*rinv20;
 495
 496             /* EWALD ELECTROSTATICS */
 497
 498             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 499             ewrt             = r20*ewtabscale;
 500             ewitab           = ewrt;
 501             eweps            = ewrt-ewitab;
 502             ewitab           = 4*ewitab;
 503             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 504             velec            = qq20*(rinv20-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 505             felec            = qq20*rinv20*(rinvsq20-felec);
 506
 507             /* Update potential sums from outer loop */
 508             velecsum        += velec;
 509
 510             fscal            = felec;
 511
 512             /* Calculate temporary vectorial force */
 513             tx               = fscal*dx20;
 514             ty               = fscal*dy20;
 515             tz               = fscal*dz20;
 516
 517             /* Update vectorial force */
 518             fix2            += tx;
 519             fiy2            += ty;
 520             fiz2            += tz;
 521             f[j_coord_offset+DIM*0+XX] -= tx;
 522             f[j_coord_offset+DIM*0+YY] -= ty;
 523             f[j_coord_offset+DIM*0+ZZ] -= tz;
 524
 525             /**************************
 526              * CALCULATE INTERACTIONS *
 527              **************************/
 528
 529             r21              = rsq21*rinv21;
 530
 531             /* EWALD ELECTROSTATICS */
 532
 533             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 534             ewrt             = r21*ewtabscale;
 535             ewitab           = ewrt;
 536             eweps            = ewrt-ewitab;
 537             ewitab           = 4*ewitab;
 538             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 539             velec            = qq21*(rinv21-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 540             felec            = qq21*rinv21*(rinvsq21-felec);
 541
 542             /* Update potential sums from outer loop */
 543             velecsum        += velec;
 544
 545             fscal            = felec;
 546
 547             /* Calculate temporary vectorial force */
 548             tx               = fscal*dx21;
 549             ty               = fscal*dy21;
 550             tz               = fscal*dz21;
 551
 552             /* Update vectorial force */
 553             fix2            += tx;
 554             fiy2            += ty;
 555             fiz2            += tz;
 556             f[j_coord_offset+DIM*1+XX] -= tx;
 557             f[j_coord_offset+DIM*1+YY] -= ty;
 558             f[j_coord_offset+DIM*1+ZZ] -= tz;
 559
 560             /**************************
 561              * CALCULATE INTERACTIONS *
 562              **************************/
 563
 564             r22              = rsq22*rinv22;
 565
 566             /* EWALD ELECTROSTATICS */
 567
 568             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 569             ewrt             = r22*ewtabscale;
 570             ewitab           = ewrt;
 571             eweps            = ewrt-ewitab;
 572             ewitab           = 4*ewitab;
 573             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 574             velec            = qq22*(rinv22-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 575             felec            = qq22*rinv22*(rinvsq22-felec);
 576
 577             /* Update potential sums from outer loop */
 578             velecsum        += velec;
 579
 580             fscal            = felec;
 581
 582             /* Calculate temporary vectorial force */
 583             tx               = fscal*dx22;
 584             ty               = fscal*dy22;
 585             tz               = fscal*dz22;
 586
 587             /* Update vectorial force */
 588             fix2            += tx;
 589             fiy2            += ty;
 590             fiz2            += tz;
 591             f[j_coord_offset+DIM*2+XX] -= tx;
 592             f[j_coord_offset+DIM*2+YY] -= ty;
 593             f[j_coord_offset+DIM*2+ZZ] -= tz;
 594
 595             /* Inner loop uses 372 flops */
 596         }
 597         /* End of innermost loop */
 598
 599         tx = ty = tz = 0;
 600         f[i_coord_offset+DIM*0+XX] += fix0;
 601         f[i_coord_offset+DIM*0+YY] += fiy0;
 602         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 603         tx                         += fix0;
 604         ty                         += fiy0;
 605         tz                         += fiz0;
 606         f[i_coord_offset+DIM*1+XX] += fix1;
 607         f[i_coord_offset+DIM*1+YY] += fiy1;
 608         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 609         tx                         += fix1;
 610         ty                         += fiy1;
 611         tz                         += fiz1;
 612         f[i_coord_offset+DIM*2+XX] += fix2;
 613         f[i_coord_offset+DIM*2+YY] += fiy2;
 614         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 615         tx                         += fix2;
 616         ty                         += fiy2;
 617         tz                         += fiz2;
 618         fshift[i_shift_offset+XX]  += tx;
 619         fshift[i_shift_offset+YY]  += ty;
 620         fshift[i_shift_offset+ZZ]  += tz;
 621
 622         ggid                        = gid[iidx];
 623         /* Update potential energies */
 624         kernel_data->energygrp_elec[ggid] += velecsum;
 625         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 626
 627         /* Increment number of inner iterations */
 628         inneriter                  += j_index_end - j_index_start;
 629
 630         /* Outer loop uses 32 flops */
 631     }
 632
 633     /* Increment number of outer iterations */
 634     outeriter        += nri;
 635
 636     /* Update outer/inner flops */
 637
 638     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*32 + inneriter*372);
 639 }
 640 /*
 641  * Gromacs nonbonded kernel:   nb_kernel_ElecEw_VdwLJ_GeomW3W3_F_c
 642  * Electrostatics interaction: Ewald
 643  * VdW interaction:            LennardJones
 644  * Geometry:                   Water3-Water3
 645  * Calculate force/pot:        Force
 646  */
 647 void
 648 nb_kernel_ElecEw_VdwLJ_GeomW3W3_F_c
 649                     (t_nblist                    * gmx_restrict       nlist,
 650                      rvec                        * gmx_restrict          xx,
 651                      rvec                        * gmx_restrict          ff,
 652                      t_forcerec                  * gmx_restrict          fr,
 653                      t_mdatoms                   * gmx_restrict     mdatoms,
 654                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 655                      t_nrnb                      * gmx_restrict        nrnb)
 656 {
 657     int              i_shift_offset,i_coord_offset,j_coord_offset;
 658     int              j_index_start,j_index_end;
 659     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 660     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 661     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 662     real             *shiftvec,*fshift,*x,*f;
 663     int              vdwioffset0;
 664     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 665     int              vdwioffset1;
 666     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 667     int              vdwioffset2;
 668     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 669     int              vdwjidx0;
 670     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 671     int              vdwjidx1;
 672     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
 673     int              vdwjidx2;
 674     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
 675     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 676     real             dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01,cexp1_01,cexp2_01;
 677     real             dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02,cexp1_02,cexp2_02;
 678     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
 679     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
 680     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
 681     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
 682     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
 683     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
 684     real             velec,felec,velecsum,facel,crf,krf,krf2;
 685     real             *charge;
 686     int              nvdwtype;
 687     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 688     int              *vdwtype;
 689     real             *vdwparam;
 690     int              ewitab;
 691     real             ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
 692     real             *ewtab;
 693
 694     x                = xx[0];
 695     f                = ff[0];
 696
 697     nri              = nlist->nri;
 698     iinr             = nlist->iinr;
 699     jindex           = nlist->jindex;
 700     jjnr             = nlist->jjnr;
 701     shiftidx         = nlist->shift;
 702     gid              = nlist->gid;
 703     shiftvec         = fr->shift_vec[0];
 704     fshift           = fr->fshift[0];
 705     facel            = fr->epsfac;
 706     charge           = mdatoms->chargeA;
 707     nvdwtype         = fr->ntype;
 708     vdwparam         = fr->nbfp;
 709     vdwtype          = mdatoms->typeA;
 710
 711     sh_ewald         = fr->ic->sh_ewald;
 712     ewtab            = fr->ic->tabq_coul_F;
 713     ewtabscale       = fr->ic->tabq_scale;
 714     ewtabhalfspace   = 0.5/ewtabscale;
 715
 716     /* Setup water-specific parameters */
 717     inr              = nlist->iinr[0];
 718     iq0              = facel*charge[inr+0];
 719     iq1              = facel*charge[inr+1];
 720     iq2              = facel*charge[inr+2];
 721     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 722
 723     jq0              = charge[inr+0];
 724     jq1              = charge[inr+1];
 725     jq2              = charge[inr+2];
 726     vdwjidx0         = 2*vdwtype[inr+0];
 727     qq00             = iq0*jq0;
 728     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 729     c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 730     qq01             = iq0*jq1;
 731     qq02             = iq0*jq2;
 732     qq10             = iq1*jq0;
 733     qq11             = iq1*jq1;
 734     qq12             = iq1*jq2;
 735     qq20             = iq2*jq0;
 736     qq21             = iq2*jq1;
 737     qq22             = iq2*jq2;
 738
 739     outeriter        = 0;
 740     inneriter        = 0;
 741
 742     /* Start outer loop over neighborlists */
 743     for(iidx=0; iidx<nri; iidx++)
 744     {
 745         /* Load shift vector for this list */
 746         i_shift_offset   = DIM*shiftidx[iidx];
 747         shX              = shiftvec[i_shift_offset+XX];
 748         shY              = shiftvec[i_shift_offset+YY];
 749         shZ              = shiftvec[i_shift_offset+ZZ];
 750
 751         /* Load limits for loop over neighbors */
 752         j_index_start    = jindex[iidx];
 753         j_index_end      = jindex[iidx+1];
 754
 755         /* Get outer coordinate index */
 756         inr              = iinr[iidx];
 757         i_coord_offset   = DIM*inr;
 758
 759         /* Load i particle coords and add shift vector */
 760         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 761         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 762         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 763         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 764         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 765         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 766         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 767         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 768         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 769
 770         fix0             = 0.0;
 771         fiy0             = 0.0;
 772         fiz0             = 0.0;
 773         fix1             = 0.0;
 774         fiy1             = 0.0;
 775         fiz1             = 0.0;
 776         fix2             = 0.0;
 777         fiy2             = 0.0;
 778         fiz2             = 0.0;
 779
 780         /* Start inner kernel loop */
 781         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 782         {
 783             /* Get j neighbor index, and coordinate index */
 784             jnr              = jjnr[jidx];
 785             j_coord_offset   = DIM*jnr;
 786
 787             /* load j atom coordinates */
 788             jx0              = x[j_coord_offset+DIM*0+XX];
 789             jy0              = x[j_coord_offset+DIM*0+YY];
 790             jz0              = x[j_coord_offset+DIM*0+ZZ];
 791             jx1              = x[j_coord_offset+DIM*1+XX];
 792             jy1              = x[j_coord_offset+DIM*1+YY];
 793             jz1              = x[j_coord_offset+DIM*1+ZZ];
 794             jx2              = x[j_coord_offset+DIM*2+XX];
 795             jy2              = x[j_coord_offset+DIM*2+YY];
 796             jz2              = x[j_coord_offset+DIM*2+ZZ];
 797
 798             /* Calculate displacement vector */
 799             dx00             = ix0 - jx0;
 800             dy00             = iy0 - jy0;
 801             dz00             = iz0 - jz0;
 802             dx01             = ix0 - jx1;
 803             dy01             = iy0 - jy1;
 804             dz01             = iz0 - jz1;
 805             dx02             = ix0 - jx2;
 806             dy02             = iy0 - jy2;
 807             dz02             = iz0 - jz2;
 808             dx10             = ix1 - jx0;
 809             dy10             = iy1 - jy0;
 810             dz10             = iz1 - jz0;
 811             dx11             = ix1 - jx1;
 812             dy11             = iy1 - jy1;
 813             dz11             = iz1 - jz1;
 814             dx12             = ix1 - jx2;
 815             dy12             = iy1 - jy2;
 816             dz12             = iz1 - jz2;
 817             dx20             = ix2 - jx0;
 818             dy20             = iy2 - jy0;
 819             dz20             = iz2 - jz0;
 820             dx21             = ix2 - jx1;
 821             dy21             = iy2 - jy1;
 822             dz21             = iz2 - jz1;
 823             dx22             = ix2 - jx2;
 824             dy22             = iy2 - jy2;
 825             dz22             = iz2 - jz2;
 826
 827             /* Calculate squared distance and things based on it */
 828             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 829             rsq01            = dx01*dx01+dy01*dy01+dz01*dz01;
 830             rsq02            = dx02*dx02+dy02*dy02+dz02*dz02;
 831             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 832             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 833             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 834             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 835             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 836             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 837
 838             rinv00           = gmx_invsqrt(rsq00);
 839             rinv01           = gmx_invsqrt(rsq01);
 840             rinv02           = gmx_invsqrt(rsq02);
 841             rinv10           = gmx_invsqrt(rsq10);
 842             rinv11           = gmx_invsqrt(rsq11);
 843             rinv12           = gmx_invsqrt(rsq12);
 844             rinv20           = gmx_invsqrt(rsq20);
 845             rinv21           = gmx_invsqrt(rsq21);
 846             rinv22           = gmx_invsqrt(rsq22);
 847
 848             rinvsq00         = rinv00*rinv00;
 849             rinvsq01         = rinv01*rinv01;
 850             rinvsq02         = rinv02*rinv02;
 851             rinvsq10         = rinv10*rinv10;
 852             rinvsq11         = rinv11*rinv11;
 853             rinvsq12         = rinv12*rinv12;
 854             rinvsq20         = rinv20*rinv20;
 855             rinvsq21         = rinv21*rinv21;
 856             rinvsq22         = rinv22*rinv22;
 857
 858             /**************************
 859              * CALCULATE INTERACTIONS *
 860              **************************/
 861
 862             r00              = rsq00*rinv00;
 863
 864             /* EWALD ELECTROSTATICS */
 865
 866             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 867             ewrt             = r00*ewtabscale;
 868             ewitab           = ewrt;
 869             eweps            = ewrt-ewitab;
 870             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 871             felec            = qq00*rinv00*(rinvsq00-felec);
 872
 873             /* LENNARD-JONES DISPERSION/REPULSION */
 874
 875             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 876             fvdw             = (c12_00*rinvsix-c6_00)*rinvsix*rinvsq00;
 877
 878             fscal            = felec+fvdw;
 879
 880             /* Calculate temporary vectorial force */
 881             tx               = fscal*dx00;
 882             ty               = fscal*dy00;
 883             tz               = fscal*dz00;
 884
 885             /* Update vectorial force */
 886             fix0            += tx;
 887             fiy0            += ty;
 888             fiz0            += tz;
 889             f[j_coord_offset+DIM*0+XX] -= tx;
 890             f[j_coord_offset+DIM*0+YY] -= ty;
 891             f[j_coord_offset+DIM*0+ZZ] -= tz;
 892
 893             /**************************
 894              * CALCULATE INTERACTIONS *
 895              **************************/
 896
 897             r01              = rsq01*rinv01;
 898
 899             /* EWALD ELECTROSTATICS */
 900
 901             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 902             ewrt             = r01*ewtabscale;
 903             ewitab           = ewrt;
 904             eweps            = ewrt-ewitab;
 905             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 906             felec            = qq01*rinv01*(rinvsq01-felec);
 907
 908             fscal            = felec;
 909
 910             /* Calculate temporary vectorial force */
 911             tx               = fscal*dx01;
 912             ty               = fscal*dy01;
 913             tz               = fscal*dz01;
 914
 915             /* Update vectorial force */
 916             fix0            += tx;
 917             fiy0            += ty;
 918             fiz0            += tz;
 919             f[j_coord_offset+DIM*1+XX] -= tx;
 920             f[j_coord_offset+DIM*1+YY] -= ty;
 921             f[j_coord_offset+DIM*1+ZZ] -= tz;
 922
 923             /**************************
 924              * CALCULATE INTERACTIONS *
 925              **************************/
 926
 927             r02              = rsq02*rinv02;
 928
 929             /* EWALD ELECTROSTATICS */
 930
 931             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 932             ewrt             = r02*ewtabscale;
 933             ewitab           = ewrt;
 934             eweps            = ewrt-ewitab;
 935             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 936             felec            = qq02*rinv02*(rinvsq02-felec);
 937
 938             fscal            = felec;
 939
 940             /* Calculate temporary vectorial force */
 941             tx               = fscal*dx02;
 942             ty               = fscal*dy02;
 943             tz               = fscal*dz02;
 944
 945             /* Update vectorial force */
 946             fix0            += tx;
 947             fiy0            += ty;
 948             fiz0            += tz;
 949             f[j_coord_offset+DIM*2+XX] -= tx;
 950             f[j_coord_offset+DIM*2+YY] -= ty;
 951             f[j_coord_offset+DIM*2+ZZ] -= tz;
 952
 953             /**************************
 954              * CALCULATE INTERACTIONS *
 955              **************************/
 956
 957             r10              = rsq10*rinv10;
 958
 959             /* EWALD ELECTROSTATICS */
 960
 961             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 962             ewrt             = r10*ewtabscale;
 963             ewitab           = ewrt;
 964             eweps            = ewrt-ewitab;
 965             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 966             felec            = qq10*rinv10*(rinvsq10-felec);
 967
 968             fscal            = felec;
 969
 970             /* Calculate temporary vectorial force */
 971             tx               = fscal*dx10;
 972             ty               = fscal*dy10;
 973             tz               = fscal*dz10;
 974
 975             /* Update vectorial force */
 976             fix1            += tx;
 977             fiy1            += ty;
 978             fiz1            += tz;
 979             f[j_coord_offset+DIM*0+XX] -= tx;
 980             f[j_coord_offset+DIM*0+YY] -= ty;
 981             f[j_coord_offset+DIM*0+ZZ] -= tz;
 982
 983             /**************************
 984              * CALCULATE INTERACTIONS *
 985              **************************/
 986
 987             r11              = rsq11*rinv11;
 988
 989             /* EWALD ELECTROSTATICS */
 990
 991             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 992             ewrt             = r11*ewtabscale;
 993             ewitab           = ewrt;
 994             eweps            = ewrt-ewitab;
 995             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 996             felec            = qq11*rinv11*(rinvsq11-felec);
 997
 998             fscal            = felec;
 999
1000             /* Calculate temporary vectorial force */
1001             tx               = fscal*dx11;
1002             ty               = fscal*dy11;
1003             tz               = fscal*dz11;
1004
1005             /* Update vectorial force */
1006             fix1            += tx;
1007             fiy1            += ty;
1008             fiz1            += tz;
1009             f[j_coord_offset+DIM*1+XX] -= tx;
1010             f[j_coord_offset+DIM*1+YY] -= ty;
1011             f[j_coord_offset+DIM*1+ZZ] -= tz;
1012
1013             /**************************
1014              * CALCULATE INTERACTIONS *
1015              **************************/
1016
1017             r12              = rsq12*rinv12;
1018
1019             /* EWALD ELECTROSTATICS */
1020
1021             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1022             ewrt             = r12*ewtabscale;
1023             ewitab           = ewrt;
1024             eweps            = ewrt-ewitab;
1025             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1026             felec            = qq12*rinv12*(rinvsq12-felec);
1027
1028             fscal            = felec;
1029
1030             /* Calculate temporary vectorial force */
1031             tx               = fscal*dx12;
1032             ty               = fscal*dy12;
1033             tz               = fscal*dz12;
1034
1035             /* Update vectorial force */
1036             fix1            += tx;
1037             fiy1            += ty;
1038             fiz1            += tz;
1039             f[j_coord_offset+DIM*2+XX] -= tx;
1040             f[j_coord_offset+DIM*2+YY] -= ty;
1041             f[j_coord_offset+DIM*2+ZZ] -= tz;
1042
1043             /**************************
1044              * CALCULATE INTERACTIONS *
1045              **************************/
1046
1047             r20              = rsq20*rinv20;
1048
1049             /* EWALD ELECTROSTATICS */
1050
1051             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1052             ewrt             = r20*ewtabscale;
1053             ewitab           = ewrt;
1054             eweps            = ewrt-ewitab;
1055             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1056             felec            = qq20*rinv20*(rinvsq20-felec);
1057
1058             fscal            = felec;
1059
1060             /* Calculate temporary vectorial force */
1061             tx               = fscal*dx20;
1062             ty               = fscal*dy20;
1063             tz               = fscal*dz20;
1064
1065             /* Update vectorial force */
1066             fix2            += tx;
1067             fiy2            += ty;
1068             fiz2            += tz;
1069             f[j_coord_offset+DIM*0+XX] -= tx;
1070             f[j_coord_offset+DIM*0+YY] -= ty;
1071             f[j_coord_offset+DIM*0+ZZ] -= tz;
1072
1073             /**************************
1074              * CALCULATE INTERACTIONS *
1075              **************************/
1076
1077             r21              = rsq21*rinv21;
1078
1079             /* EWALD ELECTROSTATICS */
1080
1081             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1082             ewrt             = r21*ewtabscale;
1083             ewitab           = ewrt;
1084             eweps            = ewrt-ewitab;
1085             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1086             felec            = qq21*rinv21*(rinvsq21-felec);
1087
1088             fscal            = felec;
1089
1090             /* Calculate temporary vectorial force */
1091             tx               = fscal*dx21;
1092             ty               = fscal*dy21;
1093             tz               = fscal*dz21;
1094
1095             /* Update vectorial force */
1096             fix2            += tx;
1097             fiy2            += ty;
1098             fiz2            += tz;
1099             f[j_coord_offset+DIM*1+XX] -= tx;
1100             f[j_coord_offset+DIM*1+YY] -= ty;
1101             f[j_coord_offset+DIM*1+ZZ] -= tz;
1102
1103             /**************************
1104              * CALCULATE INTERACTIONS *
1105              **************************/
1106
1107             r22              = rsq22*rinv22;
1108
1109             /* EWALD ELECTROSTATICS */
1110
1111             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1112             ewrt             = r22*ewtabscale;
1113             ewitab           = ewrt;
1114             eweps            = ewrt-ewitab;
1115             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1116             felec            = qq22*rinv22*(rinvsq22-felec);
1117
1118             fscal            = felec;
1119
1120             /* Calculate temporary vectorial force */
1121             tx               = fscal*dx22;
1122             ty               = fscal*dy22;
1123             tz               = fscal*dz22;
1124
1125             /* Update vectorial force */
1126             fix2            += tx;
1127             fiy2            += ty;
1128             fiz2            += tz;
1129             f[j_coord_offset+DIM*2+XX] -= tx;
1130             f[j_coord_offset+DIM*2+YY] -= ty;
1131             f[j_coord_offset+DIM*2+ZZ] -= tz;
1132
1133             /* Inner loop uses 304 flops */
1134         }
1135         /* End of innermost loop */
1136
1137         tx = ty = tz = 0;
1138         f[i_coord_offset+DIM*0+XX] += fix0;
1139         f[i_coord_offset+DIM*0+YY] += fiy0;
1140         f[i_coord_offset+DIM*0+ZZ] += fiz0;
1141         tx                         += fix0;
1142         ty                         += fiy0;
1143         tz                         += fiz0;
1144         f[i_coord_offset+DIM*1+XX] += fix1;
1145         f[i_coord_offset+DIM*1+YY] += fiy1;
1146         f[i_coord_offset+DIM*1+ZZ] += fiz1;
1147         tx                         += fix1;
1148         ty                         += fiy1;
1149         tz                         += fiz1;
1150         f[i_coord_offset+DIM*2+XX] += fix2;
1151         f[i_coord_offset+DIM*2+YY] += fiy2;
1152         f[i_coord_offset+DIM*2+ZZ] += fiz2;
1153         tx                         += fix2;
1154         ty                         += fiy2;
1155         tz                         += fiz2;
1156         fshift[i_shift_offset+XX]  += tx;
1157         fshift[i_shift_offset+YY]  += ty;
1158         fshift[i_shift_offset+ZZ]  += tz;
1159
1160         /* Increment number of inner iterations */
1161         inneriter                  += j_index_end - j_index_start;
1162
1163         /* Outer loop uses 30 flops */
1164     }
1165
1166     /* Increment number of outer iterations */
1167     outeriter        += nri;
1168
1169     /* Update outer/inner flops */
1170
1171     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*30 + inneriter*304);
1172 }