src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecEwSh_VdwNone_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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  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_ElecEwSh_VdwNone_GeomW3W3_VF_c
  51  * Electrostatics interaction: Ewald
  52  * VdW interaction:            None
  53  * Geometry:                   Water3-Water3
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecEwSh_VdwNone_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              ewitab;
  96     real             ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
  97     real             *ewtab;
  98
  99     x                = xx[0];
 100     f                = ff[0];
 101
 102     nri              = nlist->nri;
 103     iinr             = nlist->iinr;
 104     jindex           = nlist->jindex;
 105     jjnr             = nlist->jjnr;
 106     shiftidx         = nlist->shift;
 107     gid              = nlist->gid;
 108     shiftvec         = fr->shift_vec[0];
 109     fshift           = fr->fshift[0];
 110     facel            = fr->epsfac;
 111     charge           = mdatoms->chargeA;
 112
 113     sh_ewald         = fr->ic->sh_ewald;
 114     ewtab            = fr->ic->tabq_coul_FDV0;
 115     ewtabscale       = fr->ic->tabq_scale;
 116     ewtabhalfspace   = 0.5/ewtabscale;
 117
 118     /* Setup water-specific parameters */
 119     inr              = nlist->iinr[0];
 120     iq0              = facel*charge[inr+0];
 121     iq1              = facel*charge[inr+1];
 122     iq2              = facel*charge[inr+2];
 123
 124     jq0              = charge[inr+0];
 125     jq1              = charge[inr+1];
 126     jq2              = charge[inr+2];
 127     qq00             = iq0*jq0;
 128     qq01             = iq0*jq1;
 129     qq02             = iq0*jq2;
 130     qq10             = iq1*jq0;
 131     qq11             = iq1*jq1;
 132     qq12             = iq1*jq2;
 133     qq20             = iq2*jq0;
 134     qq21             = iq2*jq1;
 135     qq22             = iq2*jq2;
 136
 137     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 138     rcutoff          = fr->rcoulomb;
 139     rcutoff2         = rcutoff*rcutoff;
 140
 141     outeriter        = 0;
 142     inneriter        = 0;
 143
 144     /* Start outer loop over neighborlists */
 145     for(iidx=0; iidx<nri; iidx++)
 146     {
 147         /* Load shift vector for this list */
 148         i_shift_offset   = DIM*shiftidx[iidx];
 149         shX              = shiftvec[i_shift_offset+XX];
 150         shY              = shiftvec[i_shift_offset+YY];
 151         shZ              = shiftvec[i_shift_offset+ZZ];
 152
 153         /* Load limits for loop over neighbors */
 154         j_index_start    = jindex[iidx];
 155         j_index_end      = jindex[iidx+1];
 156
 157         /* Get outer coordinate index */
 158         inr              = iinr[iidx];
 159         i_coord_offset   = DIM*inr;
 160
 161         /* Load i particle coords and add shift vector */
 162         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 163         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 164         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 165         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 166         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 167         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 168         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 169         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 170         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 171
 172         fix0             = 0.0;
 173         fiy0             = 0.0;
 174         fiz0             = 0.0;
 175         fix1             = 0.0;
 176         fiy1             = 0.0;
 177         fiz1             = 0.0;
 178         fix2             = 0.0;
 179         fiy2             = 0.0;
 180         fiz2             = 0.0;
 181
 182         /* Reset potential sums */
 183         velecsum         = 0.0;
 184
 185         /* Start inner kernel loop */
 186         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 187         {
 188             /* Get j neighbor index, and coordinate index */
 189             jnr              = jjnr[jidx];
 190             j_coord_offset   = DIM*jnr;
 191
 192             /* load j atom coordinates */
 193             jx0              = x[j_coord_offset+DIM*0+XX];
 194             jy0              = x[j_coord_offset+DIM*0+YY];
 195             jz0              = x[j_coord_offset+DIM*0+ZZ];
 196             jx1              = x[j_coord_offset+DIM*1+XX];
 197             jy1              = x[j_coord_offset+DIM*1+YY];
 198             jz1              = x[j_coord_offset+DIM*1+ZZ];
 199             jx2              = x[j_coord_offset+DIM*2+XX];
 200             jy2              = x[j_coord_offset+DIM*2+YY];
 201             jz2              = x[j_coord_offset+DIM*2+ZZ];
 202
 203             /* Calculate displacement vector */
 204             dx00             = ix0 - jx0;
 205             dy00             = iy0 - jy0;
 206             dz00             = iz0 - jz0;
 207             dx01             = ix0 - jx1;
 208             dy01             = iy0 - jy1;
 209             dz01             = iz0 - jz1;
 210             dx02             = ix0 - jx2;
 211             dy02             = iy0 - jy2;
 212             dz02             = iz0 - jz2;
 213             dx10             = ix1 - jx0;
 214             dy10             = iy1 - jy0;
 215             dz10             = iz1 - jz0;
 216             dx11             = ix1 - jx1;
 217             dy11             = iy1 - jy1;
 218             dz11             = iz1 - jz1;
 219             dx12             = ix1 - jx2;
 220             dy12             = iy1 - jy2;
 221             dz12             = iz1 - jz2;
 222             dx20             = ix2 - jx0;
 223             dy20             = iy2 - jy0;
 224             dz20             = iz2 - jz0;
 225             dx21             = ix2 - jx1;
 226             dy21             = iy2 - jy1;
 227             dz21             = iz2 - jz1;
 228             dx22             = ix2 - jx2;
 229             dy22             = iy2 - jy2;
 230             dz22             = iz2 - jz2;
 231
 232             /* Calculate squared distance and things based on it */
 233             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 234             rsq01            = dx01*dx01+dy01*dy01+dz01*dz01;
 235             rsq02            = dx02*dx02+dy02*dy02+dz02*dz02;
 236             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 237             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 238             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 239             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 240             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 241             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 242
 243             rinv00           = gmx_invsqrt(rsq00);
 244             rinv01           = gmx_invsqrt(rsq01);
 245             rinv02           = gmx_invsqrt(rsq02);
 246             rinv10           = gmx_invsqrt(rsq10);
 247             rinv11           = gmx_invsqrt(rsq11);
 248             rinv12           = gmx_invsqrt(rsq12);
 249             rinv20           = gmx_invsqrt(rsq20);
 250             rinv21           = gmx_invsqrt(rsq21);
 251             rinv22           = gmx_invsqrt(rsq22);
 252
 253             rinvsq00         = rinv00*rinv00;
 254             rinvsq01         = rinv01*rinv01;
 255             rinvsq02         = rinv02*rinv02;
 256             rinvsq10         = rinv10*rinv10;
 257             rinvsq11         = rinv11*rinv11;
 258             rinvsq12         = rinv12*rinv12;
 259             rinvsq20         = rinv20*rinv20;
 260             rinvsq21         = rinv21*rinv21;
 261             rinvsq22         = rinv22*rinv22;
 262
 263             /**************************
 264              * CALCULATE INTERACTIONS *
 265              **************************/
 266
 267             if (rsq00<rcutoff2)
 268             {
 269
 270             r00              = rsq00*rinv00;
 271
 272             /* EWALD ELECTROSTATICS */
 273
 274             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 275             ewrt             = r00*ewtabscale;
 276             ewitab           = ewrt;
 277             eweps            = ewrt-ewitab;
 278             ewitab           = 4*ewitab;
 279             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 280             velec            = qq00*((rinv00-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 281             felec            = qq00*rinv00*(rinvsq00-felec);
 282
 283             /* Update potential sums from outer loop */
 284             velecsum        += velec;
 285
 286             fscal            = felec;
 287
 288             /* Calculate temporary vectorial force */
 289             tx               = fscal*dx00;
 290             ty               = fscal*dy00;
 291             tz               = fscal*dz00;
 292
 293             /* Update vectorial force */
 294             fix0            += tx;
 295             fiy0            += ty;
 296             fiz0            += tz;
 297             f[j_coord_offset+DIM*0+XX] -= tx;
 298             f[j_coord_offset+DIM*0+YY] -= ty;
 299             f[j_coord_offset+DIM*0+ZZ] -= tz;
 300
 301             }
 302
 303             /**************************
 304              * CALCULATE INTERACTIONS *
 305              **************************/
 306
 307             if (rsq01<rcutoff2)
 308             {
 309
 310             r01              = rsq01*rinv01;
 311
 312             /* EWALD ELECTROSTATICS */
 313
 314             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 315             ewrt             = r01*ewtabscale;
 316             ewitab           = ewrt;
 317             eweps            = ewrt-ewitab;
 318             ewitab           = 4*ewitab;
 319             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 320             velec            = qq01*((rinv01-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 321             felec            = qq01*rinv01*(rinvsq01-felec);
 322
 323             /* Update potential sums from outer loop */
 324             velecsum        += velec;
 325
 326             fscal            = felec;
 327
 328             /* Calculate temporary vectorial force */
 329             tx               = fscal*dx01;
 330             ty               = fscal*dy01;
 331             tz               = fscal*dz01;
 332
 333             /* Update vectorial force */
 334             fix0            += tx;
 335             fiy0            += ty;
 336             fiz0            += tz;
 337             f[j_coord_offset+DIM*1+XX] -= tx;
 338             f[j_coord_offset+DIM*1+YY] -= ty;
 339             f[j_coord_offset+DIM*1+ZZ] -= tz;
 340
 341             }
 342
 343             /**************************
 344              * CALCULATE INTERACTIONS *
 345              **************************/
 346
 347             if (rsq02<rcutoff2)
 348             {
 349
 350             r02              = rsq02*rinv02;
 351
 352             /* EWALD ELECTROSTATICS */
 353
 354             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 355             ewrt             = r02*ewtabscale;
 356             ewitab           = ewrt;
 357             eweps            = ewrt-ewitab;
 358             ewitab           = 4*ewitab;
 359             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 360             velec            = qq02*((rinv02-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 361             felec            = qq02*rinv02*(rinvsq02-felec);
 362
 363             /* Update potential sums from outer loop */
 364             velecsum        += velec;
 365
 366             fscal            = felec;
 367
 368             /* Calculate temporary vectorial force */
 369             tx               = fscal*dx02;
 370             ty               = fscal*dy02;
 371             tz               = fscal*dz02;
 372
 373             /* Update vectorial force */
 374             fix0            += tx;
 375             fiy0            += ty;
 376             fiz0            += tz;
 377             f[j_coord_offset+DIM*2+XX] -= tx;
 378             f[j_coord_offset+DIM*2+YY] -= ty;
 379             f[j_coord_offset+DIM*2+ZZ] -= tz;
 380
 381             }
 382
 383             /**************************
 384              * CALCULATE INTERACTIONS *
 385              **************************/
 386
 387             if (rsq10<rcutoff2)
 388             {
 389
 390             r10              = rsq10*rinv10;
 391
 392             /* EWALD ELECTROSTATICS */
 393
 394             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 395             ewrt             = r10*ewtabscale;
 396             ewitab           = ewrt;
 397             eweps            = ewrt-ewitab;
 398             ewitab           = 4*ewitab;
 399             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 400             velec            = qq10*((rinv10-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 401             felec            = qq10*rinv10*(rinvsq10-felec);
 402
 403             /* Update potential sums from outer loop */
 404             velecsum        += velec;
 405
 406             fscal            = felec;
 407
 408             /* Calculate temporary vectorial force */
 409             tx               = fscal*dx10;
 410             ty               = fscal*dy10;
 411             tz               = fscal*dz10;
 412
 413             /* Update vectorial force */
 414             fix1            += tx;
 415             fiy1            += ty;
 416             fiz1            += tz;
 417             f[j_coord_offset+DIM*0+XX] -= tx;
 418             f[j_coord_offset+DIM*0+YY] -= ty;
 419             f[j_coord_offset+DIM*0+ZZ] -= tz;
 420
 421             }
 422
 423             /**************************
 424              * CALCULATE INTERACTIONS *
 425              **************************/
 426
 427             if (rsq11<rcutoff2)
 428             {
 429
 430             r11              = rsq11*rinv11;
 431
 432             /* EWALD ELECTROSTATICS */
 433
 434             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 435             ewrt             = r11*ewtabscale;
 436             ewitab           = ewrt;
 437             eweps            = ewrt-ewitab;
 438             ewitab           = 4*ewitab;
 439             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 440             velec            = qq11*((rinv11-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 441             felec            = qq11*rinv11*(rinvsq11-felec);
 442
 443             /* Update potential sums from outer loop */
 444             velecsum        += velec;
 445
 446             fscal            = felec;
 447
 448             /* Calculate temporary vectorial force */
 449             tx               = fscal*dx11;
 450             ty               = fscal*dy11;
 451             tz               = fscal*dz11;
 452
 453             /* Update vectorial force */
 454             fix1            += tx;
 455             fiy1            += ty;
 456             fiz1            += tz;
 457             f[j_coord_offset+DIM*1+XX] -= tx;
 458             f[j_coord_offset+DIM*1+YY] -= ty;
 459             f[j_coord_offset+DIM*1+ZZ] -= tz;
 460
 461             }
 462
 463             /**************************
 464              * CALCULATE INTERACTIONS *
 465              **************************/
 466
 467             if (rsq12<rcutoff2)
 468             {
 469
 470             r12              = rsq12*rinv12;
 471
 472             /* EWALD ELECTROSTATICS */
 473
 474             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 475             ewrt             = r12*ewtabscale;
 476             ewitab           = ewrt;
 477             eweps            = ewrt-ewitab;
 478             ewitab           = 4*ewitab;
 479             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 480             velec            = qq12*((rinv12-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 481             felec            = qq12*rinv12*(rinvsq12-felec);
 482
 483             /* Update potential sums from outer loop */
 484             velecsum        += velec;
 485
 486             fscal            = felec;
 487
 488             /* Calculate temporary vectorial force */
 489             tx               = fscal*dx12;
 490             ty               = fscal*dy12;
 491             tz               = fscal*dz12;
 492
 493             /* Update vectorial force */
 494             fix1            += tx;
 495             fiy1            += ty;
 496             fiz1            += tz;
 497             f[j_coord_offset+DIM*2+XX] -= tx;
 498             f[j_coord_offset+DIM*2+YY] -= ty;
 499             f[j_coord_offset+DIM*2+ZZ] -= tz;
 500
 501             }
 502
 503             /**************************
 504              * CALCULATE INTERACTIONS *
 505              **************************/
 506
 507             if (rsq20<rcutoff2)
 508             {
 509
 510             r20              = rsq20*rinv20;
 511
 512             /* EWALD ELECTROSTATICS */
 513
 514             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 515             ewrt             = r20*ewtabscale;
 516             ewitab           = ewrt;
 517             eweps            = ewrt-ewitab;
 518             ewitab           = 4*ewitab;
 519             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 520             velec            = qq20*((rinv20-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 521             felec            = qq20*rinv20*(rinvsq20-felec);
 522
 523             /* Update potential sums from outer loop */
 524             velecsum        += velec;
 525
 526             fscal            = felec;
 527
 528             /* Calculate temporary vectorial force */
 529             tx               = fscal*dx20;
 530             ty               = fscal*dy20;
 531             tz               = fscal*dz20;
 532
 533             /* Update vectorial force */
 534             fix2            += tx;
 535             fiy2            += ty;
 536             fiz2            += tz;
 537             f[j_coord_offset+DIM*0+XX] -= tx;
 538             f[j_coord_offset+DIM*0+YY] -= ty;
 539             f[j_coord_offset+DIM*0+ZZ] -= tz;
 540
 541             }
 542
 543             /**************************
 544              * CALCULATE INTERACTIONS *
 545              **************************/
 546
 547             if (rsq21<rcutoff2)
 548             {
 549
 550             r21              = rsq21*rinv21;
 551
 552             /* EWALD ELECTROSTATICS */
 553
 554             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 555             ewrt             = r21*ewtabscale;
 556             ewitab           = ewrt;
 557             eweps            = ewrt-ewitab;
 558             ewitab           = 4*ewitab;
 559             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 560             velec            = qq21*((rinv21-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 561             felec            = qq21*rinv21*(rinvsq21-felec);
 562
 563             /* Update potential sums from outer loop */
 564             velecsum        += velec;
 565
 566             fscal            = felec;
 567
 568             /* Calculate temporary vectorial force */
 569             tx               = fscal*dx21;
 570             ty               = fscal*dy21;
 571             tz               = fscal*dz21;
 572
 573             /* Update vectorial force */
 574             fix2            += tx;
 575             fiy2            += ty;
 576             fiz2            += tz;
 577             f[j_coord_offset+DIM*1+XX] -= tx;
 578             f[j_coord_offset+DIM*1+YY] -= ty;
 579             f[j_coord_offset+DIM*1+ZZ] -= tz;
 580
 581             }
 582
 583             /**************************
 584              * CALCULATE INTERACTIONS *
 585              **************************/
 586
 587             if (rsq22<rcutoff2)
 588             {
 589
 590             r22              = rsq22*rinv22;
 591
 592             /* EWALD ELECTROSTATICS */
 593
 594             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 595             ewrt             = r22*ewtabscale;
 596             ewitab           = ewrt;
 597             eweps            = ewrt-ewitab;
 598             ewitab           = 4*ewitab;
 599             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 600             velec            = qq22*((rinv22-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 601             felec            = qq22*rinv22*(rinvsq22-felec);
 602
 603             /* Update potential sums from outer loop */
 604             velecsum        += velec;
 605
 606             fscal            = felec;
 607
 608             /* Calculate temporary vectorial force */
 609             tx               = fscal*dx22;
 610             ty               = fscal*dy22;
 611             tz               = fscal*dz22;
 612
 613             /* Update vectorial force */
 614             fix2            += tx;
 615             fiy2            += ty;
 616             fiz2            += tz;
 617             f[j_coord_offset+DIM*2+XX] -= tx;
 618             f[j_coord_offset+DIM*2+YY] -= ty;
 619             f[j_coord_offset+DIM*2+ZZ] -= tz;
 620
 621             }
 622
 623             /* Inner loop uses 369 flops */
 624         }
 625         /* End of innermost loop */
 626
 627         tx = ty = tz = 0;
 628         f[i_coord_offset+DIM*0+XX] += fix0;
 629         f[i_coord_offset+DIM*0+YY] += fiy0;
 630         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 631         tx                         += fix0;
 632         ty                         += fiy0;
 633         tz                         += fiz0;
 634         f[i_coord_offset+DIM*1+XX] += fix1;
 635         f[i_coord_offset+DIM*1+YY] += fiy1;
 636         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 637         tx                         += fix1;
 638         ty                         += fiy1;
 639         tz                         += fiz1;
 640         f[i_coord_offset+DIM*2+XX] += fix2;
 641         f[i_coord_offset+DIM*2+YY] += fiy2;
 642         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 643         tx                         += fix2;
 644         ty                         += fiy2;
 645         tz                         += fiz2;
 646         fshift[i_shift_offset+XX]  += tx;
 647         fshift[i_shift_offset+YY]  += ty;
 648         fshift[i_shift_offset+ZZ]  += tz;
 649
 650         ggid                        = gid[iidx];
 651         /* Update potential energies */
 652         kernel_data->energygrp_elec[ggid] += velecsum;
 653
 654         /* Increment number of inner iterations */
 655         inneriter                  += j_index_end - j_index_start;
 656
 657         /* Outer loop uses 31 flops */
 658     }
 659
 660     /* Increment number of outer iterations */
 661     outeriter        += nri;
 662
 663     /* Update outer/inner flops */
 664
 665     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_VF,outeriter*31 + inneriter*369);
 666 }
 667 /*
 668  * Gromacs nonbonded kernel:   nb_kernel_ElecEwSh_VdwNone_GeomW3W3_F_c
 669  * Electrostatics interaction: Ewald
 670  * VdW interaction:            None
 671  * Geometry:                   Water3-Water3
 672  * Calculate force/pot:        Force
 673  */
 674 void
 675 nb_kernel_ElecEwSh_VdwNone_GeomW3W3_F_c
 676                     (t_nblist                    * gmx_restrict       nlist,
 677                      rvec                        * gmx_restrict          xx,
 678                      rvec                        * gmx_restrict          ff,
 679                      t_forcerec                  * gmx_restrict          fr,
 680                      t_mdatoms                   * gmx_restrict     mdatoms,
 681                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 682                      t_nrnb                      * gmx_restrict        nrnb)
 683 {
 684     int              i_shift_offset,i_coord_offset,j_coord_offset;
 685     int              j_index_start,j_index_end;
 686     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 687     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 688     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 689     real             *shiftvec,*fshift,*x,*f;
 690     int              vdwioffset0;
 691     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 692     int              vdwioffset1;
 693     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 694     int              vdwioffset2;
 695     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 696     int              vdwjidx0;
 697     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 698     int              vdwjidx1;
 699     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
 700     int              vdwjidx2;
 701     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
 702     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 703     real             dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01,cexp1_01,cexp2_01;
 704     real             dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02,cexp1_02,cexp2_02;
 705     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
 706     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
 707     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
 708     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
 709     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
 710     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
 711     real             velec,felec,velecsum,facel,crf,krf,krf2;
 712     real             *charge;
 713     int              ewitab;
 714     real             ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
 715     real             *ewtab;
 716
 717     x                = xx[0];
 718     f                = ff[0];
 719
 720     nri              = nlist->nri;
 721     iinr             = nlist->iinr;
 722     jindex           = nlist->jindex;
 723     jjnr             = nlist->jjnr;
 724     shiftidx         = nlist->shift;
 725     gid              = nlist->gid;
 726     shiftvec         = fr->shift_vec[0];
 727     fshift           = fr->fshift[0];
 728     facel            = fr->epsfac;
 729     charge           = mdatoms->chargeA;
 730
 731     sh_ewald         = fr->ic->sh_ewald;
 732     ewtab            = fr->ic->tabq_coul_F;
 733     ewtabscale       = fr->ic->tabq_scale;
 734     ewtabhalfspace   = 0.5/ewtabscale;
 735
 736     /* Setup water-specific parameters */
 737     inr              = nlist->iinr[0];
 738     iq0              = facel*charge[inr+0];
 739     iq1              = facel*charge[inr+1];
 740     iq2              = facel*charge[inr+2];
 741
 742     jq0              = charge[inr+0];
 743     jq1              = charge[inr+1];
 744     jq2              = charge[inr+2];
 745     qq00             = iq0*jq0;
 746     qq01             = iq0*jq1;
 747     qq02             = iq0*jq2;
 748     qq10             = iq1*jq0;
 749     qq11             = iq1*jq1;
 750     qq12             = iq1*jq2;
 751     qq20             = iq2*jq0;
 752     qq21             = iq2*jq1;
 753     qq22             = iq2*jq2;
 754
 755     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 756     rcutoff          = fr->rcoulomb;
 757     rcutoff2         = rcutoff*rcutoff;
 758
 759     outeriter        = 0;
 760     inneriter        = 0;
 761
 762     /* Start outer loop over neighborlists */
 763     for(iidx=0; iidx<nri; iidx++)
 764     {
 765         /* Load shift vector for this list */
 766         i_shift_offset   = DIM*shiftidx[iidx];
 767         shX              = shiftvec[i_shift_offset+XX];
 768         shY              = shiftvec[i_shift_offset+YY];
 769         shZ              = shiftvec[i_shift_offset+ZZ];
 770
 771         /* Load limits for loop over neighbors */
 772         j_index_start    = jindex[iidx];
 773         j_index_end      = jindex[iidx+1];
 774
 775         /* Get outer coordinate index */
 776         inr              = iinr[iidx];
 777         i_coord_offset   = DIM*inr;
 778
 779         /* Load i particle coords and add shift vector */
 780         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 781         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 782         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 783         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 784         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 785         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 786         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 787         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 788         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 789
 790         fix0             = 0.0;
 791         fiy0             = 0.0;
 792         fiz0             = 0.0;
 793         fix1             = 0.0;
 794         fiy1             = 0.0;
 795         fiz1             = 0.0;
 796         fix2             = 0.0;
 797         fiy2             = 0.0;
 798         fiz2             = 0.0;
 799
 800         /* Start inner kernel loop */
 801         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 802         {
 803             /* Get j neighbor index, and coordinate index */
 804             jnr              = jjnr[jidx];
 805             j_coord_offset   = DIM*jnr;
 806
 807             /* load j atom coordinates */
 808             jx0              = x[j_coord_offset+DIM*0+XX];
 809             jy0              = x[j_coord_offset+DIM*0+YY];
 810             jz0              = x[j_coord_offset+DIM*0+ZZ];
 811             jx1              = x[j_coord_offset+DIM*1+XX];
 812             jy1              = x[j_coord_offset+DIM*1+YY];
 813             jz1              = x[j_coord_offset+DIM*1+ZZ];
 814             jx2              = x[j_coord_offset+DIM*2+XX];
 815             jy2              = x[j_coord_offset+DIM*2+YY];
 816             jz2              = x[j_coord_offset+DIM*2+ZZ];
 817
 818             /* Calculate displacement vector */
 819             dx00             = ix0 - jx0;
 820             dy00             = iy0 - jy0;
 821             dz00             = iz0 - jz0;
 822             dx01             = ix0 - jx1;
 823             dy01             = iy0 - jy1;
 824             dz01             = iz0 - jz1;
 825             dx02             = ix0 - jx2;
 826             dy02             = iy0 - jy2;
 827             dz02             = iz0 - jz2;
 828             dx10             = ix1 - jx0;
 829             dy10             = iy1 - jy0;
 830             dz10             = iz1 - jz0;
 831             dx11             = ix1 - jx1;
 832             dy11             = iy1 - jy1;
 833             dz11             = iz1 - jz1;
 834             dx12             = ix1 - jx2;
 835             dy12             = iy1 - jy2;
 836             dz12             = iz1 - jz2;
 837             dx20             = ix2 - jx0;
 838             dy20             = iy2 - jy0;
 839             dz20             = iz2 - jz0;
 840             dx21             = ix2 - jx1;
 841             dy21             = iy2 - jy1;
 842             dz21             = iz2 - jz1;
 843             dx22             = ix2 - jx2;
 844             dy22             = iy2 - jy2;
 845             dz22             = iz2 - jz2;
 846
 847             /* Calculate squared distance and things based on it */
 848             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 849             rsq01            = dx01*dx01+dy01*dy01+dz01*dz01;
 850             rsq02            = dx02*dx02+dy02*dy02+dz02*dz02;
 851             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 852             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 853             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 854             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 855             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 856             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 857
 858             rinv00           = gmx_invsqrt(rsq00);
 859             rinv01           = gmx_invsqrt(rsq01);
 860             rinv02           = gmx_invsqrt(rsq02);
 861             rinv10           = gmx_invsqrt(rsq10);
 862             rinv11           = gmx_invsqrt(rsq11);
 863             rinv12           = gmx_invsqrt(rsq12);
 864             rinv20           = gmx_invsqrt(rsq20);
 865             rinv21           = gmx_invsqrt(rsq21);
 866             rinv22           = gmx_invsqrt(rsq22);
 867
 868             rinvsq00         = rinv00*rinv00;
 869             rinvsq01         = rinv01*rinv01;
 870             rinvsq02         = rinv02*rinv02;
 871             rinvsq10         = rinv10*rinv10;
 872             rinvsq11         = rinv11*rinv11;
 873             rinvsq12         = rinv12*rinv12;
 874             rinvsq20         = rinv20*rinv20;
 875             rinvsq21         = rinv21*rinv21;
 876             rinvsq22         = rinv22*rinv22;
 877
 878             /**************************
 879              * CALCULATE INTERACTIONS *
 880              **************************/
 881
 882             if (rsq00<rcutoff2)
 883             {
 884
 885             r00              = rsq00*rinv00;
 886
 887             /* EWALD ELECTROSTATICS */
 888
 889             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 890             ewrt             = r00*ewtabscale;
 891             ewitab           = ewrt;
 892             eweps            = ewrt-ewitab;
 893             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 894             felec            = qq00*rinv00*(rinvsq00-felec);
 895
 896             fscal            = felec;
 897
 898             /* Calculate temporary vectorial force */
 899             tx               = fscal*dx00;
 900             ty               = fscal*dy00;
 901             tz               = fscal*dz00;
 902
 903             /* Update vectorial force */
 904             fix0            += tx;
 905             fiy0            += ty;
 906             fiz0            += tz;
 907             f[j_coord_offset+DIM*0+XX] -= tx;
 908             f[j_coord_offset+DIM*0+YY] -= ty;
 909             f[j_coord_offset+DIM*0+ZZ] -= tz;
 910
 911             }
 912
 913             /**************************
 914              * CALCULATE INTERACTIONS *
 915              **************************/
 916
 917             if (rsq01<rcutoff2)
 918             {
 919
 920             r01              = rsq01*rinv01;
 921
 922             /* EWALD ELECTROSTATICS */
 923
 924             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 925             ewrt             = r01*ewtabscale;
 926             ewitab           = ewrt;
 927             eweps            = ewrt-ewitab;
 928             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 929             felec            = qq01*rinv01*(rinvsq01-felec);
 930
 931             fscal            = felec;
 932
 933             /* Calculate temporary vectorial force */
 934             tx               = fscal*dx01;
 935             ty               = fscal*dy01;
 936             tz               = fscal*dz01;
 937
 938             /* Update vectorial force */
 939             fix0            += tx;
 940             fiy0            += ty;
 941             fiz0            += tz;
 942             f[j_coord_offset+DIM*1+XX] -= tx;
 943             f[j_coord_offset+DIM*1+YY] -= ty;
 944             f[j_coord_offset+DIM*1+ZZ] -= tz;
 945
 946             }
 947
 948             /**************************
 949              * CALCULATE INTERACTIONS *
 950              **************************/
 951
 952             if (rsq02<rcutoff2)
 953             {
 954
 955             r02              = rsq02*rinv02;
 956
 957             /* EWALD ELECTROSTATICS */
 958
 959             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 960             ewrt             = r02*ewtabscale;
 961             ewitab           = ewrt;
 962             eweps            = ewrt-ewitab;
 963             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 964             felec            = qq02*rinv02*(rinvsq02-felec);
 965
 966             fscal            = felec;
 967
 968             /* Calculate temporary vectorial force */
 969             tx               = fscal*dx02;
 970             ty               = fscal*dy02;
 971             tz               = fscal*dz02;
 972
 973             /* Update vectorial force */
 974             fix0            += tx;
 975             fiy0            += ty;
 976             fiz0            += tz;
 977             f[j_coord_offset+DIM*2+XX] -= tx;
 978             f[j_coord_offset+DIM*2+YY] -= ty;
 979             f[j_coord_offset+DIM*2+ZZ] -= tz;
 980
 981             }
 982
 983             /**************************
 984              * CALCULATE INTERACTIONS *
 985              **************************/
 986
 987             if (rsq10<rcutoff2)
 988             {
 989
 990             r10              = rsq10*rinv10;
 991
 992             /* EWALD ELECTROSTATICS */
 993
 994             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 995             ewrt             = r10*ewtabscale;
 996             ewitab           = ewrt;
 997             eweps            = ewrt-ewitab;
 998             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 999             felec            = qq10*rinv10*(rinvsq10-felec);
1000
1001             fscal            = felec;
1002
1003             /* Calculate temporary vectorial force */
1004             tx               = fscal*dx10;
1005             ty               = fscal*dy10;
1006             tz               = fscal*dz10;
1007
1008             /* Update vectorial force */
1009             fix1            += tx;
1010             fiy1            += ty;
1011             fiz1            += tz;
1012             f[j_coord_offset+DIM*0+XX] -= tx;
1013             f[j_coord_offset+DIM*0+YY] -= ty;
1014             f[j_coord_offset+DIM*0+ZZ] -= tz;
1015
1016             }
1017
1018             /**************************
1019              * CALCULATE INTERACTIONS *
1020              **************************/
1021
1022             if (rsq11<rcutoff2)
1023             {
1024
1025             r11              = rsq11*rinv11;
1026
1027             /* EWALD ELECTROSTATICS */
1028
1029             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1030             ewrt             = r11*ewtabscale;
1031             ewitab           = ewrt;
1032             eweps            = ewrt-ewitab;
1033             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1034             felec            = qq11*rinv11*(rinvsq11-felec);
1035
1036             fscal            = felec;
1037
1038             /* Calculate temporary vectorial force */
1039             tx               = fscal*dx11;
1040             ty               = fscal*dy11;
1041             tz               = fscal*dz11;
1042
1043             /* Update vectorial force */
1044             fix1            += tx;
1045             fiy1            += ty;
1046             fiz1            += tz;
1047             f[j_coord_offset+DIM*1+XX] -= tx;
1048             f[j_coord_offset+DIM*1+YY] -= ty;
1049             f[j_coord_offset+DIM*1+ZZ] -= tz;
1050
1051             }
1052
1053             /**************************
1054              * CALCULATE INTERACTIONS *
1055              **************************/
1056
1057             if (rsq12<rcutoff2)
1058             {
1059
1060             r12              = rsq12*rinv12;
1061
1062             /* EWALD ELECTROSTATICS */
1063
1064             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1065             ewrt             = r12*ewtabscale;
1066             ewitab           = ewrt;
1067             eweps            = ewrt-ewitab;
1068             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1069             felec            = qq12*rinv12*(rinvsq12-felec);
1070
1071             fscal            = felec;
1072
1073             /* Calculate temporary vectorial force */
1074             tx               = fscal*dx12;
1075             ty               = fscal*dy12;
1076             tz               = fscal*dz12;
1077
1078             /* Update vectorial force */
1079             fix1            += tx;
1080             fiy1            += ty;
1081             fiz1            += tz;
1082             f[j_coord_offset+DIM*2+XX] -= tx;
1083             f[j_coord_offset+DIM*2+YY] -= ty;
1084             f[j_coord_offset+DIM*2+ZZ] -= tz;
1085
1086             }
1087
1088             /**************************
1089              * CALCULATE INTERACTIONS *
1090              **************************/
1091
1092             if (rsq20<rcutoff2)
1093             {
1094
1095             r20              = rsq20*rinv20;
1096
1097             /* EWALD ELECTROSTATICS */
1098
1099             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1100             ewrt             = r20*ewtabscale;
1101             ewitab           = ewrt;
1102             eweps            = ewrt-ewitab;
1103             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1104             felec            = qq20*rinv20*(rinvsq20-felec);
1105
1106             fscal            = felec;
1107
1108             /* Calculate temporary vectorial force */
1109             tx               = fscal*dx20;
1110             ty               = fscal*dy20;
1111             tz               = fscal*dz20;
1112
1113             /* Update vectorial force */
1114             fix2            += tx;
1115             fiy2            += ty;
1116             fiz2            += tz;
1117             f[j_coord_offset+DIM*0+XX] -= tx;
1118             f[j_coord_offset+DIM*0+YY] -= ty;
1119             f[j_coord_offset+DIM*0+ZZ] -= tz;
1120
1121             }
1122
1123             /**************************
1124              * CALCULATE INTERACTIONS *
1125              **************************/
1126
1127             if (rsq21<rcutoff2)
1128             {
1129
1130             r21              = rsq21*rinv21;
1131
1132             /* EWALD ELECTROSTATICS */
1133
1134             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1135             ewrt             = r21*ewtabscale;
1136             ewitab           = ewrt;
1137             eweps            = ewrt-ewitab;
1138             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1139             felec            = qq21*rinv21*(rinvsq21-felec);
1140
1141             fscal            = felec;
1142
1143             /* Calculate temporary vectorial force */
1144             tx               = fscal*dx21;
1145             ty               = fscal*dy21;
1146             tz               = fscal*dz21;
1147
1148             /* Update vectorial force */
1149             fix2            += tx;
1150             fiy2            += ty;
1151             fiz2            += tz;
1152             f[j_coord_offset+DIM*1+XX] -= tx;
1153             f[j_coord_offset+DIM*1+YY] -= ty;
1154             f[j_coord_offset+DIM*1+ZZ] -= tz;
1155
1156             }
1157
1158             /**************************
1159              * CALCULATE INTERACTIONS *
1160              **************************/
1161
1162             if (rsq22<rcutoff2)
1163             {
1164
1165             r22              = rsq22*rinv22;
1166
1167             /* EWALD ELECTROSTATICS */
1168
1169             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1170             ewrt             = r22*ewtabscale;
1171             ewitab           = ewrt;
1172             eweps            = ewrt-ewitab;
1173             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1174             felec            = qq22*rinv22*(rinvsq22-felec);
1175
1176             fscal            = felec;
1177
1178             /* Calculate temporary vectorial force */
1179             tx               = fscal*dx22;
1180             ty               = fscal*dy22;
1181             tz               = fscal*dz22;
1182
1183             /* Update vectorial force */
1184             fix2            += tx;
1185             fiy2            += ty;
1186             fiz2            += tz;
1187             f[j_coord_offset+DIM*2+XX] -= tx;
1188             f[j_coord_offset+DIM*2+YY] -= ty;
1189             f[j_coord_offset+DIM*2+ZZ] -= tz;
1190
1191             }
1192
1193             /* Inner loop uses 297 flops */
1194         }
1195         /* End of innermost loop */
1196
1197         tx = ty = tz = 0;
1198         f[i_coord_offset+DIM*0+XX] += fix0;
1199         f[i_coord_offset+DIM*0+YY] += fiy0;
1200         f[i_coord_offset+DIM*0+ZZ] += fiz0;
1201         tx                         += fix0;
1202         ty                         += fiy0;
1203         tz                         += fiz0;
1204         f[i_coord_offset+DIM*1+XX] += fix1;
1205         f[i_coord_offset+DIM*1+YY] += fiy1;
1206         f[i_coord_offset+DIM*1+ZZ] += fiz1;
1207         tx                         += fix1;
1208         ty                         += fiy1;
1209         tz                         += fiz1;
1210         f[i_coord_offset+DIM*2+XX] += fix2;
1211         f[i_coord_offset+DIM*2+YY] += fiy2;
1212         f[i_coord_offset+DIM*2+ZZ] += fiz2;
1213         tx                         += fix2;
1214         ty                         += fiy2;
1215         tz                         += fiz2;
1216         fshift[i_shift_offset+XX]  += tx;
1217         fshift[i_shift_offset+YY]  += ty;
1218         fshift[i_shift_offset+ZZ]  += tz;
1219
1220         /* Increment number of inner iterations */
1221         inneriter                  += j_index_end - j_index_start;
1222
1223         /* Outer loop uses 30 flops */
1224     }
1225
1226     /* Increment number of outer iterations */
1227     outeriter        += nri;
1228
1229     /* Update outer/inner flops */
1230
1231     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_F,outeriter*30 + inneriter*297);
1232 }