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 "config.h"
  39
  40 #include <math.h>
  41
  42 #include "../nb_kernel.h"
  43 #include "gromacs/legacyheaders/types/simple.h"
  44 #include "gromacs/math/vec.h"
  45 #include "gromacs/legacyheaders/nrnb.h"
  46
  47 /*
  48  * Gromacs nonbonded kernel:   nb_kernel_ElecEw_VdwLJ_GeomW3W3_VF_c
  49  * Electrostatics interaction: Ewald
  50  * VdW interaction:            LennardJones
  51  * Geometry:                   Water3-Water3
  52  * Calculate force/pot:        PotentialAndForce
  53  */
  54 void
  55 nb_kernel_ElecEw_VdwLJ_GeomW3W3_VF_c
  56                     (t_nblist                    * gmx_restrict       nlist,
  57                      rvec                        * gmx_restrict          xx,
  58                      rvec                        * gmx_restrict          ff,
  59                      t_forcerec                  * gmx_restrict          fr,
  60                      t_mdatoms                   * gmx_restrict     mdatoms,
  61                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  62                      t_nrnb                      * gmx_restrict        nrnb)
  63 {
  64     int              i_shift_offset,i_coord_offset,j_coord_offset;
  65     int              j_index_start,j_index_end;
  66     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
  67     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
  68     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  69     real             *shiftvec,*fshift,*x,*f;
  70     int              vdwioffset0;
  71     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  72     int              vdwioffset1;
  73     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  74     int              vdwioffset2;
  75     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  76     int              vdwjidx0;
  77     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  78     int              vdwjidx1;
  79     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  80     int              vdwjidx2;
  81     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  82     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
  83     real             dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01,cexp1_01,cexp2_01;
  84     real             dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02,cexp1_02,cexp2_02;
  85     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
  86     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
  87     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
  88     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
  89     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
  90     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
  91     real             velec,felec,velecsum,facel,crf,krf,krf2;
  92     real             *charge;
  93     int              nvdwtype;
  94     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
  95     int              *vdwtype;
  96     real             *vdwparam;
  97     int              ewitab;
  98     real             ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
  99     real             *ewtab;
 100
 101     x                = xx[0];
 102     f                = ff[0];
 103
 104     nri              = nlist->nri;
 105     iinr             = nlist->iinr;
 106     jindex           = nlist->jindex;
 107     jjnr             = nlist->jjnr;
 108     shiftidx         = nlist->shift;
 109     gid              = nlist->gid;
 110     shiftvec         = fr->shift_vec[0];
 111     fshift           = fr->fshift[0];
 112     facel            = fr->epsfac;
 113     charge           = mdatoms->chargeA;
 114     nvdwtype         = fr->ntype;
 115     vdwparam         = fr->nbfp;
 116     vdwtype          = mdatoms->typeA;
 117
 118     sh_ewald         = fr->ic->sh_ewald;
 119     ewtab            = fr->ic->tabq_coul_FDV0;
 120     ewtabscale       = fr->ic->tabq_scale;
 121     ewtabhalfspace   = 0.5/ewtabscale;
 122
 123     /* Setup water-specific parameters */
 124     inr              = nlist->iinr[0];
 125     iq0              = facel*charge[inr+0];
 126     iq1              = facel*charge[inr+1];
 127     iq2              = facel*charge[inr+2];
 128     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 129
 130     jq0              = charge[inr+0];
 131     jq1              = charge[inr+1];
 132     jq2              = charge[inr+2];
 133     vdwjidx0         = 2*vdwtype[inr+0];
 134     qq00             = iq0*jq0;
 135     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 136     c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 137     qq01             = iq0*jq1;
 138     qq02             = iq0*jq2;
 139     qq10             = iq1*jq0;
 140     qq11             = iq1*jq1;
 141     qq12             = iq1*jq2;
 142     qq20             = iq2*jq0;
 143     qq21             = iq2*jq1;
 144     qq22             = iq2*jq2;
 145
 146     outeriter        = 0;
 147     inneriter        = 0;
 148
 149     /* Start outer loop over neighborlists */
 150     for(iidx=0; iidx<nri; iidx++)
 151     {
 152         /* Load shift vector for this list */
 153         i_shift_offset   = DIM*shiftidx[iidx];
 154         shX              = shiftvec[i_shift_offset+XX];
 155         shY              = shiftvec[i_shift_offset+YY];
 156         shZ              = shiftvec[i_shift_offset+ZZ];
 157
 158         /* Load limits for loop over neighbors */
 159         j_index_start    = jindex[iidx];
 160         j_index_end      = jindex[iidx+1];
 161
 162         /* Get outer coordinate index */
 163         inr              = iinr[iidx];
 164         i_coord_offset   = DIM*inr;
 165
 166         /* Load i particle coords and add shift vector */
 167         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 168         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 169         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 170         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 171         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 172         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 173         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 174         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 175         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 176
 177         fix0             = 0.0;
 178         fiy0             = 0.0;
 179         fiz0             = 0.0;
 180         fix1             = 0.0;
 181         fiy1             = 0.0;
 182         fiz1             = 0.0;
 183         fix2             = 0.0;
 184         fiy2             = 0.0;
 185         fiz2             = 0.0;
 186
 187         /* Reset potential sums */
 188         velecsum         = 0.0;
 189         vvdwsum          = 0.0;
 190
 191         /* Start inner kernel loop */
 192         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 193         {
 194             /* Get j neighbor index, and coordinate index */
 195             jnr              = jjnr[jidx];
 196             j_coord_offset   = DIM*jnr;
 197
 198             /* load j atom coordinates */
 199             jx0              = x[j_coord_offset+DIM*0+XX];
 200             jy0              = x[j_coord_offset+DIM*0+YY];
 201             jz0              = x[j_coord_offset+DIM*0+ZZ];
 202             jx1              = x[j_coord_offset+DIM*1+XX];
 203             jy1              = x[j_coord_offset+DIM*1+YY];
 204             jz1              = x[j_coord_offset+DIM*1+ZZ];
 205             jx2              = x[j_coord_offset+DIM*2+XX];
 206             jy2              = x[j_coord_offset+DIM*2+YY];
 207             jz2              = x[j_coord_offset+DIM*2+ZZ];
 208
 209             /* Calculate displacement vector */
 210             dx00             = ix0 - jx0;
 211             dy00             = iy0 - jy0;
 212             dz00             = iz0 - jz0;
 213             dx01             = ix0 - jx1;
 214             dy01             = iy0 - jy1;
 215             dz01             = iz0 - jz1;
 216             dx02             = ix0 - jx2;
 217             dy02             = iy0 - jy2;
 218             dz02             = iz0 - jz2;
 219             dx10             = ix1 - jx0;
 220             dy10             = iy1 - jy0;
 221             dz10             = iz1 - jz0;
 222             dx11             = ix1 - jx1;
 223             dy11             = iy1 - jy1;
 224             dz11             = iz1 - jz1;
 225             dx12             = ix1 - jx2;
 226             dy12             = iy1 - jy2;
 227             dz12             = iz1 - jz2;
 228             dx20             = ix2 - jx0;
 229             dy20             = iy2 - jy0;
 230             dz20             = iz2 - jz0;
 231             dx21             = ix2 - jx1;
 232             dy21             = iy2 - jy1;
 233             dz21             = iz2 - jz1;
 234             dx22             = ix2 - jx2;
 235             dy22             = iy2 - jy2;
 236             dz22             = iz2 - jz2;
 237
 238             /* Calculate squared distance and things based on it */
 239             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 240             rsq01            = dx01*dx01+dy01*dy01+dz01*dz01;
 241             rsq02            = dx02*dx02+dy02*dy02+dz02*dz02;
 242             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 243             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 244             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 245             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 246             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 247             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 248
 249             rinv00           = gmx_invsqrt(rsq00);
 250             rinv01           = gmx_invsqrt(rsq01);
 251             rinv02           = gmx_invsqrt(rsq02);
 252             rinv10           = gmx_invsqrt(rsq10);
 253             rinv11           = gmx_invsqrt(rsq11);
 254             rinv12           = gmx_invsqrt(rsq12);
 255             rinv20           = gmx_invsqrt(rsq20);
 256             rinv21           = gmx_invsqrt(rsq21);
 257             rinv22           = gmx_invsqrt(rsq22);
 258
 259             rinvsq00         = rinv00*rinv00;
 260             rinvsq01         = rinv01*rinv01;
 261             rinvsq02         = rinv02*rinv02;
 262             rinvsq10         = rinv10*rinv10;
 263             rinvsq11         = rinv11*rinv11;
 264             rinvsq12         = rinv12*rinv12;
 265             rinvsq20         = rinv20*rinv20;
 266             rinvsq21         = rinv21*rinv21;
 267             rinvsq22         = rinv22*rinv22;
 268
 269             /**************************
 270              * CALCULATE INTERACTIONS *
 271              **************************/
 272
 273             r00              = rsq00*rinv00;
 274
 275             /* EWALD ELECTROSTATICS */
 276
 277             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 278             ewrt             = r00*ewtabscale;
 279             ewitab           = ewrt;
 280             eweps            = ewrt-ewitab;
 281             ewitab           = 4*ewitab;
 282             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 283             velec            = qq00*(rinv00-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 284             felec            = qq00*rinv00*(rinvsq00-felec);
 285
 286             /* LENNARD-JONES DISPERSION/REPULSION */
 287
 288             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 289             vvdw6            = c6_00*rinvsix;
 290             vvdw12           = c12_00*rinvsix*rinvsix;
 291             vvdw             = vvdw12*(1.0/12.0) - vvdw6*(1.0/6.0);
 292             fvdw             = (vvdw12-vvdw6)*rinvsq00;
 293
 294             /* Update potential sums from outer loop */
 295             velecsum        += velec;
 296             vvdwsum         += vvdw;
 297
 298             fscal            = felec+fvdw;
 299
 300             /* Calculate temporary vectorial force */
 301             tx               = fscal*dx00;
 302             ty               = fscal*dy00;
 303             tz               = fscal*dz00;
 304
 305             /* Update vectorial force */
 306             fix0            += tx;
 307             fiy0            += ty;
 308             fiz0            += tz;
 309             f[j_coord_offset+DIM*0+XX] -= tx;
 310             f[j_coord_offset+DIM*0+YY] -= ty;
 311             f[j_coord_offset+DIM*0+ZZ] -= tz;
 312
 313             /**************************
 314              * CALCULATE INTERACTIONS *
 315              **************************/
 316
 317             r01              = rsq01*rinv01;
 318
 319             /* EWALD ELECTROSTATICS */
 320
 321             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 322             ewrt             = r01*ewtabscale;
 323             ewitab           = ewrt;
 324             eweps            = ewrt-ewitab;
 325             ewitab           = 4*ewitab;
 326             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 327             velec            = qq01*(rinv01-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 328             felec            = qq01*rinv01*(rinvsq01-felec);
 329
 330             /* Update potential sums from outer loop */
 331             velecsum        += velec;
 332
 333             fscal            = felec;
 334
 335             /* Calculate temporary vectorial force */
 336             tx               = fscal*dx01;
 337             ty               = fscal*dy01;
 338             tz               = fscal*dz01;
 339
 340             /* Update vectorial force */
 341             fix0            += tx;
 342             fiy0            += ty;
 343             fiz0            += tz;
 344             f[j_coord_offset+DIM*1+XX] -= tx;
 345             f[j_coord_offset+DIM*1+YY] -= ty;
 346             f[j_coord_offset+DIM*1+ZZ] -= tz;
 347
 348             /**************************
 349              * CALCULATE INTERACTIONS *
 350              **************************/
 351
 352             r02              = rsq02*rinv02;
 353
 354             /* EWALD ELECTROSTATICS */
 355
 356             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 357             ewrt             = r02*ewtabscale;
 358             ewitab           = ewrt;
 359             eweps            = ewrt-ewitab;
 360             ewitab           = 4*ewitab;
 361             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 362             velec            = qq02*(rinv02-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 363             felec            = qq02*rinv02*(rinvsq02-felec);
 364
 365             /* Update potential sums from outer loop */
 366             velecsum        += velec;
 367
 368             fscal            = felec;
 369
 370             /* Calculate temporary vectorial force */
 371             tx               = fscal*dx02;
 372             ty               = fscal*dy02;
 373             tz               = fscal*dz02;
 374
 375             /* Update vectorial force */
 376             fix0            += tx;
 377             fiy0            += ty;
 378             fiz0            += tz;
 379             f[j_coord_offset+DIM*2+XX] -= tx;
 380             f[j_coord_offset+DIM*2+YY] -= ty;
 381             f[j_coord_offset+DIM*2+ZZ] -= tz;
 382
 383             /**************************
 384              * CALCULATE INTERACTIONS *
 385              **************************/
 386
 387             r10              = rsq10*rinv10;
 388
 389             /* EWALD ELECTROSTATICS */
 390
 391             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 392             ewrt             = r10*ewtabscale;
 393             ewitab           = ewrt;
 394             eweps            = ewrt-ewitab;
 395             ewitab           = 4*ewitab;
 396             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 397             velec            = qq10*(rinv10-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 398             felec            = qq10*rinv10*(rinvsq10-felec);
 399
 400             /* Update potential sums from outer loop */
 401             velecsum        += velec;
 402
 403             fscal            = felec;
 404
 405             /* Calculate temporary vectorial force */
 406             tx               = fscal*dx10;
 407             ty               = fscal*dy10;
 408             tz               = fscal*dz10;
 409
 410             /* Update vectorial force */
 411             fix1            += tx;
 412             fiy1            += ty;
 413             fiz1            += tz;
 414             f[j_coord_offset+DIM*0+XX] -= tx;
 415             f[j_coord_offset+DIM*0+YY] -= ty;
 416             f[j_coord_offset+DIM*0+ZZ] -= tz;
 417
 418             /**************************
 419              * CALCULATE INTERACTIONS *
 420              **************************/
 421
 422             r11              = rsq11*rinv11;
 423
 424             /* EWALD ELECTROSTATICS */
 425
 426             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 427             ewrt             = r11*ewtabscale;
 428             ewitab           = ewrt;
 429             eweps            = ewrt-ewitab;
 430             ewitab           = 4*ewitab;
 431             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 432             velec            = qq11*(rinv11-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 433             felec            = qq11*rinv11*(rinvsq11-felec);
 434
 435             /* Update potential sums from outer loop */
 436             velecsum        += velec;
 437
 438             fscal            = felec;
 439
 440             /* Calculate temporary vectorial force */
 441             tx               = fscal*dx11;
 442             ty               = fscal*dy11;
 443             tz               = fscal*dz11;
 444
 445             /* Update vectorial force */
 446             fix1            += tx;
 447             fiy1            += ty;
 448             fiz1            += tz;
 449             f[j_coord_offset+DIM*1+XX] -= tx;
 450             f[j_coord_offset+DIM*1+YY] -= ty;
 451             f[j_coord_offset+DIM*1+ZZ] -= tz;
 452
 453             /**************************
 454              * CALCULATE INTERACTIONS *
 455              **************************/
 456
 457             r12              = rsq12*rinv12;
 458
 459             /* EWALD ELECTROSTATICS */
 460
 461             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 462             ewrt             = r12*ewtabscale;
 463             ewitab           = ewrt;
 464             eweps            = ewrt-ewitab;
 465             ewitab           = 4*ewitab;
 466             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 467             velec            = qq12*(rinv12-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 468             felec            = qq12*rinv12*(rinvsq12-felec);
 469
 470             /* Update potential sums from outer loop */
 471             velecsum        += velec;
 472
 473             fscal            = felec;
 474
 475             /* Calculate temporary vectorial force */
 476             tx               = fscal*dx12;
 477             ty               = fscal*dy12;
 478             tz               = fscal*dz12;
 479
 480             /* Update vectorial force */
 481             fix1            += tx;
 482             fiy1            += ty;
 483             fiz1            += tz;
 484             f[j_coord_offset+DIM*2+XX] -= tx;
 485             f[j_coord_offset+DIM*2+YY] -= ty;
 486             f[j_coord_offset+DIM*2+ZZ] -= tz;
 487
 488             /**************************
 489              * CALCULATE INTERACTIONS *
 490              **************************/
 491
 492             r20              = rsq20*rinv20;
 493
 494             /* EWALD ELECTROSTATICS */
 495
 496             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 497             ewrt             = r20*ewtabscale;
 498             ewitab           = ewrt;
 499             eweps            = ewrt-ewitab;
 500             ewitab           = 4*ewitab;
 501             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 502             velec            = qq20*(rinv20-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 503             felec            = qq20*rinv20*(rinvsq20-felec);
 504
 505             /* Update potential sums from outer loop */
 506             velecsum        += velec;
 507
 508             fscal            = felec;
 509
 510             /* Calculate temporary vectorial force */
 511             tx               = fscal*dx20;
 512             ty               = fscal*dy20;
 513             tz               = fscal*dz20;
 514
 515             /* Update vectorial force */
 516             fix2            += tx;
 517             fiy2            += ty;
 518             fiz2            += tz;
 519             f[j_coord_offset+DIM*0+XX] -= tx;
 520             f[j_coord_offset+DIM*0+YY] -= ty;
 521             f[j_coord_offset+DIM*0+ZZ] -= tz;
 522
 523             /**************************
 524              * CALCULATE INTERACTIONS *
 525              **************************/
 526
 527             r21              = rsq21*rinv21;
 528
 529             /* EWALD ELECTROSTATICS */
 530
 531             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 532             ewrt             = r21*ewtabscale;
 533             ewitab           = ewrt;
 534             eweps            = ewrt-ewitab;
 535             ewitab           = 4*ewitab;
 536             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 537             velec            = qq21*(rinv21-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 538             felec            = qq21*rinv21*(rinvsq21-felec);
 539
 540             /* Update potential sums from outer loop */
 541             velecsum        += velec;
 542
 543             fscal            = felec;
 544
 545             /* Calculate temporary vectorial force */
 546             tx               = fscal*dx21;
 547             ty               = fscal*dy21;
 548             tz               = fscal*dz21;
 549
 550             /* Update vectorial force */
 551             fix2            += tx;
 552             fiy2            += ty;
 553             fiz2            += tz;
 554             f[j_coord_offset+DIM*1+XX] -= tx;
 555             f[j_coord_offset+DIM*1+YY] -= ty;
 556             f[j_coord_offset+DIM*1+ZZ] -= tz;
 557
 558             /**************************
 559              * CALCULATE INTERACTIONS *
 560              **************************/
 561
 562             r22              = rsq22*rinv22;
 563
 564             /* EWALD ELECTROSTATICS */
 565
 566             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 567             ewrt             = r22*ewtabscale;
 568             ewitab           = ewrt;
 569             eweps            = ewrt-ewitab;
 570             ewitab           = 4*ewitab;
 571             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 572             velec            = qq22*(rinv22-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 573             felec            = qq22*rinv22*(rinvsq22-felec);
 574
 575             /* Update potential sums from outer loop */
 576             velecsum        += velec;
 577
 578             fscal            = felec;
 579
 580             /* Calculate temporary vectorial force */
 581             tx               = fscal*dx22;
 582             ty               = fscal*dy22;
 583             tz               = fscal*dz22;
 584
 585             /* Update vectorial force */
 586             fix2            += tx;
 587             fiy2            += ty;
 588             fiz2            += tz;
 589             f[j_coord_offset+DIM*2+XX] -= tx;
 590             f[j_coord_offset+DIM*2+YY] -= ty;
 591             f[j_coord_offset+DIM*2+ZZ] -= tz;
 592
 593             /* Inner loop uses 372 flops */
 594         }
 595         /* End of innermost loop */
 596
 597         tx = ty = tz = 0;
 598         f[i_coord_offset+DIM*0+XX] += fix0;
 599         f[i_coord_offset+DIM*0+YY] += fiy0;
 600         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 601         tx                         += fix0;
 602         ty                         += fiy0;
 603         tz                         += fiz0;
 604         f[i_coord_offset+DIM*1+XX] += fix1;
 605         f[i_coord_offset+DIM*1+YY] += fiy1;
 606         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 607         tx                         += fix1;
 608         ty                         += fiy1;
 609         tz                         += fiz1;
 610         f[i_coord_offset+DIM*2+XX] += fix2;
 611         f[i_coord_offset+DIM*2+YY] += fiy2;
 612         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 613         tx                         += fix2;
 614         ty                         += fiy2;
 615         tz                         += fiz2;
 616         fshift[i_shift_offset+XX]  += tx;
 617         fshift[i_shift_offset+YY]  += ty;
 618         fshift[i_shift_offset+ZZ]  += tz;
 619
 620         ggid                        = gid[iidx];
 621         /* Update potential energies */
 622         kernel_data->energygrp_elec[ggid] += velecsum;
 623         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 624
 625         /* Increment number of inner iterations */
 626         inneriter                  += j_index_end - j_index_start;
 627
 628         /* Outer loop uses 32 flops */
 629     }
 630
 631     /* Increment number of outer iterations */
 632     outeriter        += nri;
 633
 634     /* Update outer/inner flops */
 635
 636     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*32 + inneriter*372);
 637 }
 638 /*
 639  * Gromacs nonbonded kernel:   nb_kernel_ElecEw_VdwLJ_GeomW3W3_F_c
 640  * Electrostatics interaction: Ewald
 641  * VdW interaction:            LennardJones
 642  * Geometry:                   Water3-Water3
 643  * Calculate force/pot:        Force
 644  */
 645 void
 646 nb_kernel_ElecEw_VdwLJ_GeomW3W3_F_c
 647                     (t_nblist                    * gmx_restrict       nlist,
 648                      rvec                        * gmx_restrict          xx,
 649                      rvec                        * gmx_restrict          ff,
 650                      t_forcerec                  * gmx_restrict          fr,
 651                      t_mdatoms                   * gmx_restrict     mdatoms,
 652                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 653                      t_nrnb                      * gmx_restrict        nrnb)
 654 {
 655     int              i_shift_offset,i_coord_offset,j_coord_offset;
 656     int              j_index_start,j_index_end;
 657     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 658     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 659     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 660     real             *shiftvec,*fshift,*x,*f;
 661     int              vdwioffset0;
 662     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 663     int              vdwioffset1;
 664     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 665     int              vdwioffset2;
 666     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 667     int              vdwjidx0;
 668     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 669     int              vdwjidx1;
 670     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
 671     int              vdwjidx2;
 672     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
 673     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 674     real             dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01,cexp1_01,cexp2_01;
 675     real             dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02,cexp1_02,cexp2_02;
 676     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
 677     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
 678     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
 679     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
 680     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
 681     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
 682     real             velec,felec,velecsum,facel,crf,krf,krf2;
 683     real             *charge;
 684     int              nvdwtype;
 685     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 686     int              *vdwtype;
 687     real             *vdwparam;
 688     int              ewitab;
 689     real             ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
 690     real             *ewtab;
 691
 692     x                = xx[0];
 693     f                = ff[0];
 694
 695     nri              = nlist->nri;
 696     iinr             = nlist->iinr;
 697     jindex           = nlist->jindex;
 698     jjnr             = nlist->jjnr;
 699     shiftidx         = nlist->shift;
 700     gid              = nlist->gid;
 701     shiftvec         = fr->shift_vec[0];
 702     fshift           = fr->fshift[0];
 703     facel            = fr->epsfac;
 704     charge           = mdatoms->chargeA;
 705     nvdwtype         = fr->ntype;
 706     vdwparam         = fr->nbfp;
 707     vdwtype          = mdatoms->typeA;
 708
 709     sh_ewald         = fr->ic->sh_ewald;
 710     ewtab            = fr->ic->tabq_coul_F;
 711     ewtabscale       = fr->ic->tabq_scale;
 712     ewtabhalfspace   = 0.5/ewtabscale;
 713
 714     /* Setup water-specific parameters */
 715     inr              = nlist->iinr[0];
 716     iq0              = facel*charge[inr+0];
 717     iq1              = facel*charge[inr+1];
 718     iq2              = facel*charge[inr+2];
 719     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 720
 721     jq0              = charge[inr+0];
 722     jq1              = charge[inr+1];
 723     jq2              = charge[inr+2];
 724     vdwjidx0         = 2*vdwtype[inr+0];
 725     qq00             = iq0*jq0;
 726     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 727     c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 728     qq01             = iq0*jq1;
 729     qq02             = iq0*jq2;
 730     qq10             = iq1*jq0;
 731     qq11             = iq1*jq1;
 732     qq12             = iq1*jq2;
 733     qq20             = iq2*jq0;
 734     qq21             = iq2*jq1;
 735     qq22             = iq2*jq2;
 736
 737     outeriter        = 0;
 738     inneriter        = 0;
 739
 740     /* Start outer loop over neighborlists */
 741     for(iidx=0; iidx<nri; iidx++)
 742     {
 743         /* Load shift vector for this list */
 744         i_shift_offset   = DIM*shiftidx[iidx];
 745         shX              = shiftvec[i_shift_offset+XX];
 746         shY              = shiftvec[i_shift_offset+YY];
 747         shZ              = shiftvec[i_shift_offset+ZZ];
 748
 749         /* Load limits for loop over neighbors */
 750         j_index_start    = jindex[iidx];
 751         j_index_end      = jindex[iidx+1];
 752
 753         /* Get outer coordinate index */
 754         inr              = iinr[iidx];
 755         i_coord_offset   = DIM*inr;
 756
 757         /* Load i particle coords and add shift vector */
 758         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 759         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 760         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 761         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 762         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 763         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 764         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 765         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 766         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 767
 768         fix0             = 0.0;
 769         fiy0             = 0.0;
 770         fiz0             = 0.0;
 771         fix1             = 0.0;
 772         fiy1             = 0.0;
 773         fiz1             = 0.0;
 774         fix2             = 0.0;
 775         fiy2             = 0.0;
 776         fiz2             = 0.0;
 777
 778         /* Start inner kernel loop */
 779         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 780         {
 781             /* Get j neighbor index, and coordinate index */
 782             jnr              = jjnr[jidx];
 783             j_coord_offset   = DIM*jnr;
 784
 785             /* load j atom coordinates */
 786             jx0              = x[j_coord_offset+DIM*0+XX];
 787             jy0              = x[j_coord_offset+DIM*0+YY];
 788             jz0              = x[j_coord_offset+DIM*0+ZZ];
 789             jx1              = x[j_coord_offset+DIM*1+XX];
 790             jy1              = x[j_coord_offset+DIM*1+YY];
 791             jz1              = x[j_coord_offset+DIM*1+ZZ];
 792             jx2              = x[j_coord_offset+DIM*2+XX];
 793             jy2              = x[j_coord_offset+DIM*2+YY];
 794             jz2              = x[j_coord_offset+DIM*2+ZZ];
 795
 796             /* Calculate displacement vector */
 797             dx00             = ix0 - jx0;
 798             dy00             = iy0 - jy0;
 799             dz00             = iz0 - jz0;
 800             dx01             = ix0 - jx1;
 801             dy01             = iy0 - jy1;
 802             dz01             = iz0 - jz1;
 803             dx02             = ix0 - jx2;
 804             dy02             = iy0 - jy2;
 805             dz02             = iz0 - jz2;
 806             dx10             = ix1 - jx0;
 807             dy10             = iy1 - jy0;
 808             dz10             = iz1 - jz0;
 809             dx11             = ix1 - jx1;
 810             dy11             = iy1 - jy1;
 811             dz11             = iz1 - jz1;
 812             dx12             = ix1 - jx2;
 813             dy12             = iy1 - jy2;
 814             dz12             = iz1 - jz2;
 815             dx20             = ix2 - jx0;
 816             dy20             = iy2 - jy0;
 817             dz20             = iz2 - jz0;
 818             dx21             = ix2 - jx1;
 819             dy21             = iy2 - jy1;
 820             dz21             = iz2 - jz1;
 821             dx22             = ix2 - jx2;
 822             dy22             = iy2 - jy2;
 823             dz22             = iz2 - jz2;
 824
 825             /* Calculate squared distance and things based on it */
 826             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 827             rsq01            = dx01*dx01+dy01*dy01+dz01*dz01;
 828             rsq02            = dx02*dx02+dy02*dy02+dz02*dz02;
 829             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 830             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 831             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 832             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 833             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 834             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 835
 836             rinv00           = gmx_invsqrt(rsq00);
 837             rinv01           = gmx_invsqrt(rsq01);
 838             rinv02           = gmx_invsqrt(rsq02);
 839             rinv10           = gmx_invsqrt(rsq10);
 840             rinv11           = gmx_invsqrt(rsq11);
 841             rinv12           = gmx_invsqrt(rsq12);
 842             rinv20           = gmx_invsqrt(rsq20);
 843             rinv21           = gmx_invsqrt(rsq21);
 844             rinv22           = gmx_invsqrt(rsq22);
 845
 846             rinvsq00         = rinv00*rinv00;
 847             rinvsq01         = rinv01*rinv01;
 848             rinvsq02         = rinv02*rinv02;
 849             rinvsq10         = rinv10*rinv10;
 850             rinvsq11         = rinv11*rinv11;
 851             rinvsq12         = rinv12*rinv12;
 852             rinvsq20         = rinv20*rinv20;
 853             rinvsq21         = rinv21*rinv21;
 854             rinvsq22         = rinv22*rinv22;
 855
 856             /**************************
 857              * CALCULATE INTERACTIONS *
 858              **************************/
 859
 860             r00              = rsq00*rinv00;
 861
 862             /* EWALD ELECTROSTATICS */
 863
 864             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 865             ewrt             = r00*ewtabscale;
 866             ewitab           = ewrt;
 867             eweps            = ewrt-ewitab;
 868             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 869             felec            = qq00*rinv00*(rinvsq00-felec);
 870
 871             /* LENNARD-JONES DISPERSION/REPULSION */
 872
 873             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 874             fvdw             = (c12_00*rinvsix-c6_00)*rinvsix*rinvsq00;
 875
 876             fscal            = felec+fvdw;
 877
 878             /* Calculate temporary vectorial force */
 879             tx               = fscal*dx00;
 880             ty               = fscal*dy00;
 881             tz               = fscal*dz00;
 882
 883             /* Update vectorial force */
 884             fix0            += tx;
 885             fiy0            += ty;
 886             fiz0            += tz;
 887             f[j_coord_offset+DIM*0+XX] -= tx;
 888             f[j_coord_offset+DIM*0+YY] -= ty;
 889             f[j_coord_offset+DIM*0+ZZ] -= tz;
 890
 891             /**************************
 892              * CALCULATE INTERACTIONS *
 893              **************************/
 894
 895             r01              = rsq01*rinv01;
 896
 897             /* EWALD ELECTROSTATICS */
 898
 899             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 900             ewrt             = r01*ewtabscale;
 901             ewitab           = ewrt;
 902             eweps            = ewrt-ewitab;
 903             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 904             felec            = qq01*rinv01*(rinvsq01-felec);
 905
 906             fscal            = felec;
 907
 908             /* Calculate temporary vectorial force */
 909             tx               = fscal*dx01;
 910             ty               = fscal*dy01;
 911             tz               = fscal*dz01;
 912
 913             /* Update vectorial force */
 914             fix0            += tx;
 915             fiy0            += ty;
 916             fiz0            += tz;
 917             f[j_coord_offset+DIM*1+XX] -= tx;
 918             f[j_coord_offset+DIM*1+YY] -= ty;
 919             f[j_coord_offset+DIM*1+ZZ] -= tz;
 920
 921             /**************************
 922              * CALCULATE INTERACTIONS *
 923              **************************/
 924
 925             r02              = rsq02*rinv02;
 926
 927             /* EWALD ELECTROSTATICS */
 928
 929             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 930             ewrt             = r02*ewtabscale;
 931             ewitab           = ewrt;
 932             eweps            = ewrt-ewitab;
 933             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 934             felec            = qq02*rinv02*(rinvsq02-felec);
 935
 936             fscal            = felec;
 937
 938             /* Calculate temporary vectorial force */
 939             tx               = fscal*dx02;
 940             ty               = fscal*dy02;
 941             tz               = fscal*dz02;
 942
 943             /* Update vectorial force */
 944             fix0            += tx;
 945             fiy0            += ty;
 946             fiz0            += tz;
 947             f[j_coord_offset+DIM*2+XX] -= tx;
 948             f[j_coord_offset+DIM*2+YY] -= ty;
 949             f[j_coord_offset+DIM*2+ZZ] -= tz;
 950
 951             /**************************
 952              * CALCULATE INTERACTIONS *
 953              **************************/
 954
 955             r10              = rsq10*rinv10;
 956
 957             /* EWALD ELECTROSTATICS */
 958
 959             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 960             ewrt             = r10*ewtabscale;
 961             ewitab           = ewrt;
 962             eweps            = ewrt-ewitab;
 963             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 964             felec            = qq10*rinv10*(rinvsq10-felec);
 965
 966             fscal            = felec;
 967
 968             /* Calculate temporary vectorial force */
 969             tx               = fscal*dx10;
 970             ty               = fscal*dy10;
 971             tz               = fscal*dz10;
 972
 973             /* Update vectorial force */
 974             fix1            += tx;
 975             fiy1            += ty;
 976             fiz1            += tz;
 977             f[j_coord_offset+DIM*0+XX] -= tx;
 978             f[j_coord_offset+DIM*0+YY] -= ty;
 979             f[j_coord_offset+DIM*0+ZZ] -= tz;
 980
 981             /**************************
 982              * CALCULATE INTERACTIONS *
 983              **************************/
 984
 985             r11              = rsq11*rinv11;
 986
 987             /* EWALD ELECTROSTATICS */
 988
 989             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 990             ewrt             = r11*ewtabscale;
 991             ewitab           = ewrt;
 992             eweps            = ewrt-ewitab;
 993             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 994             felec            = qq11*rinv11*(rinvsq11-felec);
 995
 996             fscal            = felec;
 997
 998             /* Calculate temporary vectorial force */
 999             tx               = fscal*dx11;
1000             ty               = fscal*dy11;
1001             tz               = fscal*dz11;
1002
1003             /* Update vectorial force */
1004             fix1            += tx;
1005             fiy1            += ty;
1006             fiz1            += tz;
1007             f[j_coord_offset+DIM*1+XX] -= tx;
1008             f[j_coord_offset+DIM*1+YY] -= ty;
1009             f[j_coord_offset+DIM*1+ZZ] -= tz;
1010
1011             /**************************
1012              * CALCULATE INTERACTIONS *
1013              **************************/
1014
1015             r12              = rsq12*rinv12;
1016
1017             /* EWALD ELECTROSTATICS */
1018
1019             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1020             ewrt             = r12*ewtabscale;
1021             ewitab           = ewrt;
1022             eweps            = ewrt-ewitab;
1023             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1024             felec            = qq12*rinv12*(rinvsq12-felec);
1025
1026             fscal            = felec;
1027
1028             /* Calculate temporary vectorial force */
1029             tx               = fscal*dx12;
1030             ty               = fscal*dy12;
1031             tz               = fscal*dz12;
1032
1033             /* Update vectorial force */
1034             fix1            += tx;
1035             fiy1            += ty;
1036             fiz1            += tz;
1037             f[j_coord_offset+DIM*2+XX] -= tx;
1038             f[j_coord_offset+DIM*2+YY] -= ty;
1039             f[j_coord_offset+DIM*2+ZZ] -= tz;
1040
1041             /**************************
1042              * CALCULATE INTERACTIONS *
1043              **************************/
1044
1045             r20              = rsq20*rinv20;
1046
1047             /* EWALD ELECTROSTATICS */
1048
1049             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1050             ewrt             = r20*ewtabscale;
1051             ewitab           = ewrt;
1052             eweps            = ewrt-ewitab;
1053             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1054             felec            = qq20*rinv20*(rinvsq20-felec);
1055
1056             fscal            = felec;
1057
1058             /* Calculate temporary vectorial force */
1059             tx               = fscal*dx20;
1060             ty               = fscal*dy20;
1061             tz               = fscal*dz20;
1062
1063             /* Update vectorial force */
1064             fix2            += tx;
1065             fiy2            += ty;
1066             fiz2            += tz;
1067             f[j_coord_offset+DIM*0+XX] -= tx;
1068             f[j_coord_offset+DIM*0+YY] -= ty;
1069             f[j_coord_offset+DIM*0+ZZ] -= tz;
1070
1071             /**************************
1072              * CALCULATE INTERACTIONS *
1073              **************************/
1074
1075             r21              = rsq21*rinv21;
1076
1077             /* EWALD ELECTROSTATICS */
1078
1079             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1080             ewrt             = r21*ewtabscale;
1081             ewitab           = ewrt;
1082             eweps            = ewrt-ewitab;
1083             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1084             felec            = qq21*rinv21*(rinvsq21-felec);
1085
1086             fscal            = felec;
1087
1088             /* Calculate temporary vectorial force */
1089             tx               = fscal*dx21;
1090             ty               = fscal*dy21;
1091             tz               = fscal*dz21;
1092
1093             /* Update vectorial force */
1094             fix2            += tx;
1095             fiy2            += ty;
1096             fiz2            += tz;
1097             f[j_coord_offset+DIM*1+XX] -= tx;
1098             f[j_coord_offset+DIM*1+YY] -= ty;
1099             f[j_coord_offset+DIM*1+ZZ] -= tz;
1100
1101             /**************************
1102              * CALCULATE INTERACTIONS *
1103              **************************/
1104
1105             r22              = rsq22*rinv22;
1106
1107             /* EWALD ELECTROSTATICS */
1108
1109             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1110             ewrt             = r22*ewtabscale;
1111             ewitab           = ewrt;
1112             eweps            = ewrt-ewitab;
1113             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1114             felec            = qq22*rinv22*(rinvsq22-felec);
1115
1116             fscal            = felec;
1117
1118             /* Calculate temporary vectorial force */
1119             tx               = fscal*dx22;
1120             ty               = fscal*dy22;
1121             tz               = fscal*dz22;
1122
1123             /* Update vectorial force */
1124             fix2            += tx;
1125             fiy2            += ty;
1126             fiz2            += tz;
1127             f[j_coord_offset+DIM*2+XX] -= tx;
1128             f[j_coord_offset+DIM*2+YY] -= ty;
1129             f[j_coord_offset+DIM*2+ZZ] -= tz;
1130
1131             /* Inner loop uses 304 flops */
1132         }
1133         /* End of innermost loop */
1134
1135         tx = ty = tz = 0;
1136         f[i_coord_offset+DIM*0+XX] += fix0;
1137         f[i_coord_offset+DIM*0+YY] += fiy0;
1138         f[i_coord_offset+DIM*0+ZZ] += fiz0;
1139         tx                         += fix0;
1140         ty                         += fiy0;
1141         tz                         += fiz0;
1142         f[i_coord_offset+DIM*1+XX] += fix1;
1143         f[i_coord_offset+DIM*1+YY] += fiy1;
1144         f[i_coord_offset+DIM*1+ZZ] += fiz1;
1145         tx                         += fix1;
1146         ty                         += fiy1;
1147         tz                         += fiz1;
1148         f[i_coord_offset+DIM*2+XX] += fix2;
1149         f[i_coord_offset+DIM*2+YY] += fiy2;
1150         f[i_coord_offset+DIM*2+ZZ] += fiz2;
1151         tx                         += fix2;
1152         ty                         += fiy2;
1153         tz                         += fiz2;
1154         fshift[i_shift_offset+XX]  += tx;
1155         fshift[i_shift_offset+YY]  += ty;
1156         fshift[i_shift_offset+ZZ]  += tz;
1157
1158         /* Increment number of inner iterations */
1159         inneriter                  += j_index_end - j_index_start;
1160
1161         /* Outer loop uses 30 flops */
1162     }
1163
1164     /* Increment number of outer iterations */
1165     outeriter        += nri;
1166
1167     /* Update outer/inner flops */
1168
1169     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*30 + inneriter*304);
1170 }