src/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecEwSh_VdwNone_GeomW3W3_c.c

   1 /*
   2  * Note: this file was generated by the Gromacs c kernel generator.
   3  *
   4  *                This source code is part of
   5  *
   6  *                 G   R   O   M   A   C   S
   7  *
   8  * Copyright (c) 2001-2012, The GROMACS Development Team
   9  *
  10  * Gromacs is a library for molecular simulation and trajectory analysis,
  11  * written by Erik Lindahl, David van der Spoel, Berk Hess, and others - for
  12  * a full list of developers and information, check out http://www.gromacs.org
  13  *
  14  * This program is free software; you can redistribute it and/or modify it under
  15  * the terms of the GNU Lesser General Public License as published by the Free
  16  * Software Foundation; either version 2 of the License, or (at your option) any
  17  * later version.
  18  *
  19  * To help fund GROMACS development, we humbly ask that you cite
  20  * the papers people have written on it - you can find them on the website.
  21  */
  22 #ifdef HAVE_CONFIG_H
  23 #include <config.h>
  24 #endif
  25
  26 #include <math.h>
  27
  28 #include "../nb_kernel.h"
  29 #include "types/simple.h"
  30 #include "vec.h"
  31 #include "nrnb.h"
  32
  33 /*
  34  * Gromacs nonbonded kernel:   nb_kernel_ElecEwSh_VdwNone_GeomW3W3_VF_c
  35  * Electrostatics interaction: Ewald
  36  * VdW interaction:            None
  37  * Geometry:                   Water3-Water3
  38  * Calculate force/pot:        PotentialAndForce
  39  */
  40 void
  41 nb_kernel_ElecEwSh_VdwNone_GeomW3W3_VF_c
  42                     (t_nblist * gmx_restrict                nlist,
  43                      rvec * gmx_restrict                    xx,
  44                      rvec * gmx_restrict                    ff,
  45                      t_forcerec * gmx_restrict              fr,
  46                      t_mdatoms * gmx_restrict               mdatoms,
  47                      nb_kernel_data_t * gmx_restrict        kernel_data,
  48                      t_nrnb * gmx_restrict                  nrnb)
  49 {
  50     int              i_shift_offset,i_coord_offset,j_coord_offset;
  51     int              j_index_start,j_index_end;
  52     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
  53     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
  54     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  55     real             *shiftvec,*fshift,*x,*f;
  56     int              vdwioffset0;
  57     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  58     int              vdwioffset1;
  59     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  60     int              vdwioffset2;
  61     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  62     int              vdwjidx0;
  63     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  64     int              vdwjidx1;
  65     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  66     int              vdwjidx2;
  67     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  68     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
  69     real             dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01,cexp1_01,cexp2_01;
  70     real             dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02,cexp1_02,cexp2_02;
  71     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
  72     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
  73     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
  74     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
  75     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
  76     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
  77     real             velec,felec,velecsum,facel,crf,krf,krf2;
  78     real             *charge;
  79     int              ewitab;
  80     real             ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
  81     real             *ewtab;
  82
  83     x                = xx[0];
  84     f                = ff[0];
  85
  86     nri              = nlist->nri;
  87     iinr             = nlist->iinr;
  88     jindex           = nlist->jindex;
  89     jjnr             = nlist->jjnr;
  90     shiftidx         = nlist->shift;
  91     gid              = nlist->gid;
  92     shiftvec         = fr->shift_vec[0];
  93     fshift           = fr->fshift[0];
  94     facel            = fr->epsfac;
  95     charge           = mdatoms->chargeA;
  96
  97     sh_ewald         = fr->ic->sh_ewald;
  98     ewtab            = fr->ic->tabq_coul_FDV0;
  99     ewtabscale       = fr->ic->tabq_scale;
 100     ewtabhalfspace   = 0.5/ewtabscale;
 101
 102     /* Setup water-specific parameters */
 103     inr              = nlist->iinr[0];
 104     iq0              = facel*charge[inr+0];
 105     iq1              = facel*charge[inr+1];
 106     iq2              = facel*charge[inr+2];
 107
 108     jq0              = charge[inr+0];
 109     jq1              = charge[inr+1];
 110     jq2              = charge[inr+2];
 111     qq00             = iq0*jq0;
 112     qq01             = iq0*jq1;
 113     qq02             = iq0*jq2;
 114     qq10             = iq1*jq0;
 115     qq11             = iq1*jq1;
 116     qq12             = iq1*jq2;
 117     qq20             = iq2*jq0;
 118     qq21             = iq2*jq1;
 119     qq22             = iq2*jq2;
 120
 121     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 122     rcutoff          = fr->rcoulomb;
 123     rcutoff2         = rcutoff*rcutoff;
 124
 125     outeriter        = 0;
 126     inneriter        = 0;
 127
 128     /* Start outer loop over neighborlists */
 129     for(iidx=0; iidx<nri; iidx++)
 130     {
 131         /* Load shift vector for this list */
 132         i_shift_offset   = DIM*shiftidx[iidx];
 133         shX              = shiftvec[i_shift_offset+XX];
 134         shY              = shiftvec[i_shift_offset+YY];
 135         shZ              = shiftvec[i_shift_offset+ZZ];
 136
 137         /* Load limits for loop over neighbors */
 138         j_index_start    = jindex[iidx];
 139         j_index_end      = jindex[iidx+1];
 140
 141         /* Get outer coordinate index */
 142         inr              = iinr[iidx];
 143         i_coord_offset   = DIM*inr;
 144
 145         /* Load i particle coords and add shift vector */
 146         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 147         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 148         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 149         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 150         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 151         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 152         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 153         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 154         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 155
 156         fix0             = 0.0;
 157         fiy0             = 0.0;
 158         fiz0             = 0.0;
 159         fix1             = 0.0;
 160         fiy1             = 0.0;
 161         fiz1             = 0.0;
 162         fix2             = 0.0;
 163         fiy2             = 0.0;
 164         fiz2             = 0.0;
 165
 166         /* Reset potential sums */
 167         velecsum         = 0.0;
 168
 169         /* Start inner kernel loop */
 170         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 171         {
 172             /* Get j neighbor index, and coordinate index */
 173             jnr              = jjnr[jidx];
 174             j_coord_offset   = DIM*jnr;
 175
 176             /* load j atom coordinates */
 177             jx0              = x[j_coord_offset+DIM*0+XX];
 178             jy0              = x[j_coord_offset+DIM*0+YY];
 179             jz0              = x[j_coord_offset+DIM*0+ZZ];
 180             jx1              = x[j_coord_offset+DIM*1+XX];
 181             jy1              = x[j_coord_offset+DIM*1+YY];
 182             jz1              = x[j_coord_offset+DIM*1+ZZ];
 183             jx2              = x[j_coord_offset+DIM*2+XX];
 184             jy2              = x[j_coord_offset+DIM*2+YY];
 185             jz2              = x[j_coord_offset+DIM*2+ZZ];
 186
 187             /* Calculate displacement vector */
 188             dx00             = ix0 - jx0;
 189             dy00             = iy0 - jy0;
 190             dz00             = iz0 - jz0;
 191             dx01             = ix0 - jx1;
 192             dy01             = iy0 - jy1;
 193             dz01             = iz0 - jz1;
 194             dx02             = ix0 - jx2;
 195             dy02             = iy0 - jy2;
 196             dz02             = iz0 - jz2;
 197             dx10             = ix1 - jx0;
 198             dy10             = iy1 - jy0;
 199             dz10             = iz1 - jz0;
 200             dx11             = ix1 - jx1;
 201             dy11             = iy1 - jy1;
 202             dz11             = iz1 - jz1;
 203             dx12             = ix1 - jx2;
 204             dy12             = iy1 - jy2;
 205             dz12             = iz1 - jz2;
 206             dx20             = ix2 - jx0;
 207             dy20             = iy2 - jy0;
 208             dz20             = iz2 - jz0;
 209             dx21             = ix2 - jx1;
 210             dy21             = iy2 - jy1;
 211             dz21             = iz2 - jz1;
 212             dx22             = ix2 - jx2;
 213             dy22             = iy2 - jy2;
 214             dz22             = iz2 - jz2;
 215
 216             /* Calculate squared distance and things based on it */
 217             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 218             rsq01            = dx01*dx01+dy01*dy01+dz01*dz01;
 219             rsq02            = dx02*dx02+dy02*dy02+dz02*dz02;
 220             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 221             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 222             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 223             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 224             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 225             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 226
 227             rinv00           = gmx_invsqrt(rsq00);
 228             rinv01           = gmx_invsqrt(rsq01);
 229             rinv02           = gmx_invsqrt(rsq02);
 230             rinv10           = gmx_invsqrt(rsq10);
 231             rinv11           = gmx_invsqrt(rsq11);
 232             rinv12           = gmx_invsqrt(rsq12);
 233             rinv20           = gmx_invsqrt(rsq20);
 234             rinv21           = gmx_invsqrt(rsq21);
 235             rinv22           = gmx_invsqrt(rsq22);
 236
 237             rinvsq00         = rinv00*rinv00;
 238             rinvsq01         = rinv01*rinv01;
 239             rinvsq02         = rinv02*rinv02;
 240             rinvsq10         = rinv10*rinv10;
 241             rinvsq11         = rinv11*rinv11;
 242             rinvsq12         = rinv12*rinv12;
 243             rinvsq20         = rinv20*rinv20;
 244             rinvsq21         = rinv21*rinv21;
 245             rinvsq22         = rinv22*rinv22;
 246
 247             /**************************
 248              * CALCULATE INTERACTIONS *
 249              **************************/
 250
 251             if (rsq00<rcutoff2)
 252             {
 253
 254             r00              = rsq00*rinv00;
 255
 256             /* EWALD ELECTROSTATICS */
 257
 258             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 259             ewrt             = r00*ewtabscale;
 260             ewitab           = ewrt;
 261             eweps            = ewrt-ewitab;
 262             ewitab           = 4*ewitab;
 263             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 264             velec            = qq00*((rinv00-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 265             felec            = qq00*rinv00*(rinvsq00-felec);
 266
 267             /* Update potential sums from outer loop */
 268             velecsum        += velec;
 269
 270             fscal            = felec;
 271
 272             /* Calculate temporary vectorial force */
 273             tx               = fscal*dx00;
 274             ty               = fscal*dy00;
 275             tz               = fscal*dz00;
 276
 277             /* Update vectorial force */
 278             fix0            += tx;
 279             fiy0            += ty;
 280             fiz0            += tz;
 281             f[j_coord_offset+DIM*0+XX] -= tx;
 282             f[j_coord_offset+DIM*0+YY] -= ty;
 283             f[j_coord_offset+DIM*0+ZZ] -= tz;
 284
 285             }
 286
 287             /**************************
 288              * CALCULATE INTERACTIONS *
 289              **************************/
 290
 291             if (rsq01<rcutoff2)
 292             {
 293
 294             r01              = rsq01*rinv01;
 295
 296             /* EWALD ELECTROSTATICS */
 297
 298             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 299             ewrt             = r01*ewtabscale;
 300             ewitab           = ewrt;
 301             eweps            = ewrt-ewitab;
 302             ewitab           = 4*ewitab;
 303             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 304             velec            = qq01*((rinv01-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 305             felec            = qq01*rinv01*(rinvsq01-felec);
 306
 307             /* Update potential sums from outer loop */
 308             velecsum        += velec;
 309
 310             fscal            = felec;
 311
 312             /* Calculate temporary vectorial force */
 313             tx               = fscal*dx01;
 314             ty               = fscal*dy01;
 315             tz               = fscal*dz01;
 316
 317             /* Update vectorial force */
 318             fix0            += tx;
 319             fiy0            += ty;
 320             fiz0            += tz;
 321             f[j_coord_offset+DIM*1+XX] -= tx;
 322             f[j_coord_offset+DIM*1+YY] -= ty;
 323             f[j_coord_offset+DIM*1+ZZ] -= tz;
 324
 325             }
 326
 327             /**************************
 328              * CALCULATE INTERACTIONS *
 329              **************************/
 330
 331             if (rsq02<rcutoff2)
 332             {
 333
 334             r02              = rsq02*rinv02;
 335
 336             /* EWALD ELECTROSTATICS */
 337
 338             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 339             ewrt             = r02*ewtabscale;
 340             ewitab           = ewrt;
 341             eweps            = ewrt-ewitab;
 342             ewitab           = 4*ewitab;
 343             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 344             velec            = qq02*((rinv02-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 345             felec            = qq02*rinv02*(rinvsq02-felec);
 346
 347             /* Update potential sums from outer loop */
 348             velecsum        += velec;
 349
 350             fscal            = felec;
 351
 352             /* Calculate temporary vectorial force */
 353             tx               = fscal*dx02;
 354             ty               = fscal*dy02;
 355             tz               = fscal*dz02;
 356
 357             /* Update vectorial force */
 358             fix0            += tx;
 359             fiy0            += ty;
 360             fiz0            += tz;
 361             f[j_coord_offset+DIM*2+XX] -= tx;
 362             f[j_coord_offset+DIM*2+YY] -= ty;
 363             f[j_coord_offset+DIM*2+ZZ] -= tz;
 364
 365             }
 366
 367             /**************************
 368              * CALCULATE INTERACTIONS *
 369              **************************/
 370
 371             if (rsq10<rcutoff2)
 372             {
 373
 374             r10              = rsq10*rinv10;
 375
 376             /* EWALD ELECTROSTATICS */
 377
 378             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 379             ewrt             = r10*ewtabscale;
 380             ewitab           = ewrt;
 381             eweps            = ewrt-ewitab;
 382             ewitab           = 4*ewitab;
 383             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 384             velec            = qq10*((rinv10-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 385             felec            = qq10*rinv10*(rinvsq10-felec);
 386
 387             /* Update potential sums from outer loop */
 388             velecsum        += velec;
 389
 390             fscal            = felec;
 391
 392             /* Calculate temporary vectorial force */
 393             tx               = fscal*dx10;
 394             ty               = fscal*dy10;
 395             tz               = fscal*dz10;
 396
 397             /* Update vectorial force */
 398             fix1            += tx;
 399             fiy1            += ty;
 400             fiz1            += tz;
 401             f[j_coord_offset+DIM*0+XX] -= tx;
 402             f[j_coord_offset+DIM*0+YY] -= ty;
 403             f[j_coord_offset+DIM*0+ZZ] -= tz;
 404
 405             }
 406
 407             /**************************
 408              * CALCULATE INTERACTIONS *
 409              **************************/
 410
 411             if (rsq11<rcutoff2)
 412             {
 413
 414             r11              = rsq11*rinv11;
 415
 416             /* EWALD ELECTROSTATICS */
 417
 418             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 419             ewrt             = r11*ewtabscale;
 420             ewitab           = ewrt;
 421             eweps            = ewrt-ewitab;
 422             ewitab           = 4*ewitab;
 423             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 424             velec            = qq11*((rinv11-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 425             felec            = qq11*rinv11*(rinvsq11-felec);
 426
 427             /* Update potential sums from outer loop */
 428             velecsum        += velec;
 429
 430             fscal            = felec;
 431
 432             /* Calculate temporary vectorial force */
 433             tx               = fscal*dx11;
 434             ty               = fscal*dy11;
 435             tz               = fscal*dz11;
 436
 437             /* Update vectorial force */
 438             fix1            += tx;
 439             fiy1            += ty;
 440             fiz1            += tz;
 441             f[j_coord_offset+DIM*1+XX] -= tx;
 442             f[j_coord_offset+DIM*1+YY] -= ty;
 443             f[j_coord_offset+DIM*1+ZZ] -= tz;
 444
 445             }
 446
 447             /**************************
 448              * CALCULATE INTERACTIONS *
 449              **************************/
 450
 451             if (rsq12<rcutoff2)
 452             {
 453
 454             r12              = rsq12*rinv12;
 455
 456             /* EWALD ELECTROSTATICS */
 457
 458             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 459             ewrt             = r12*ewtabscale;
 460             ewitab           = ewrt;
 461             eweps            = ewrt-ewitab;
 462             ewitab           = 4*ewitab;
 463             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 464             velec            = qq12*((rinv12-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 465             felec            = qq12*rinv12*(rinvsq12-felec);
 466
 467             /* Update potential sums from outer loop */
 468             velecsum        += velec;
 469
 470             fscal            = felec;
 471
 472             /* Calculate temporary vectorial force */
 473             tx               = fscal*dx12;
 474             ty               = fscal*dy12;
 475             tz               = fscal*dz12;
 476
 477             /* Update vectorial force */
 478             fix1            += tx;
 479             fiy1            += ty;
 480             fiz1            += tz;
 481             f[j_coord_offset+DIM*2+XX] -= tx;
 482             f[j_coord_offset+DIM*2+YY] -= ty;
 483             f[j_coord_offset+DIM*2+ZZ] -= tz;
 484
 485             }
 486
 487             /**************************
 488              * CALCULATE INTERACTIONS *
 489              **************************/
 490
 491             if (rsq20<rcutoff2)
 492             {
 493
 494             r20              = rsq20*rinv20;
 495
 496             /* EWALD ELECTROSTATICS */
 497
 498             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 499             ewrt             = r20*ewtabscale;
 500             ewitab           = ewrt;
 501             eweps            = ewrt-ewitab;
 502             ewitab           = 4*ewitab;
 503             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 504             velec            = qq20*((rinv20-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 505             felec            = qq20*rinv20*(rinvsq20-felec);
 506
 507             /* Update potential sums from outer loop */
 508             velecsum        += velec;
 509
 510             fscal            = felec;
 511
 512             /* Calculate temporary vectorial force */
 513             tx               = fscal*dx20;
 514             ty               = fscal*dy20;
 515             tz               = fscal*dz20;
 516
 517             /* Update vectorial force */
 518             fix2            += tx;
 519             fiy2            += ty;
 520             fiz2            += tz;
 521             f[j_coord_offset+DIM*0+XX] -= tx;
 522             f[j_coord_offset+DIM*0+YY] -= ty;
 523             f[j_coord_offset+DIM*0+ZZ] -= tz;
 524
 525             }
 526
 527             /**************************
 528              * CALCULATE INTERACTIONS *
 529              **************************/
 530
 531             if (rsq21<rcutoff2)
 532             {
 533
 534             r21              = rsq21*rinv21;
 535
 536             /* EWALD ELECTROSTATICS */
 537
 538             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 539             ewrt             = r21*ewtabscale;
 540             ewitab           = ewrt;
 541             eweps            = ewrt-ewitab;
 542             ewitab           = 4*ewitab;
 543             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 544             velec            = qq21*((rinv21-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 545             felec            = qq21*rinv21*(rinvsq21-felec);
 546
 547             /* Update potential sums from outer loop */
 548             velecsum        += velec;
 549
 550             fscal            = felec;
 551
 552             /* Calculate temporary vectorial force */
 553             tx               = fscal*dx21;
 554             ty               = fscal*dy21;
 555             tz               = fscal*dz21;
 556
 557             /* Update vectorial force */
 558             fix2            += tx;
 559             fiy2            += ty;
 560             fiz2            += tz;
 561             f[j_coord_offset+DIM*1+XX] -= tx;
 562             f[j_coord_offset+DIM*1+YY] -= ty;
 563             f[j_coord_offset+DIM*1+ZZ] -= tz;
 564
 565             }
 566
 567             /**************************
 568              * CALCULATE INTERACTIONS *
 569              **************************/
 570
 571             if (rsq22<rcutoff2)
 572             {
 573
 574             r22              = rsq22*rinv22;
 575
 576             /* EWALD ELECTROSTATICS */
 577
 578             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 579             ewrt             = r22*ewtabscale;
 580             ewitab           = ewrt;
 581             eweps            = ewrt-ewitab;
 582             ewitab           = 4*ewitab;
 583             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 584             velec            = qq22*((rinv22-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 585             felec            = qq22*rinv22*(rinvsq22-felec);
 586
 587             /* Update potential sums from outer loop */
 588             velecsum        += velec;
 589
 590             fscal            = felec;
 591
 592             /* Calculate temporary vectorial force */
 593             tx               = fscal*dx22;
 594             ty               = fscal*dy22;
 595             tz               = fscal*dz22;
 596
 597             /* Update vectorial force */
 598             fix2            += tx;
 599             fiy2            += ty;
 600             fiz2            += tz;
 601             f[j_coord_offset+DIM*2+XX] -= tx;
 602             f[j_coord_offset+DIM*2+YY] -= ty;
 603             f[j_coord_offset+DIM*2+ZZ] -= tz;
 604
 605             }
 606
 607             /* Inner loop uses 369 flops */
 608         }
 609         /* End of innermost loop */
 610
 611         tx = ty = tz = 0;
 612         f[i_coord_offset+DIM*0+XX] += fix0;
 613         f[i_coord_offset+DIM*0+YY] += fiy0;
 614         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 615         tx                         += fix0;
 616         ty                         += fiy0;
 617         tz                         += fiz0;
 618         f[i_coord_offset+DIM*1+XX] += fix1;
 619         f[i_coord_offset+DIM*1+YY] += fiy1;
 620         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 621         tx                         += fix1;
 622         ty                         += fiy1;
 623         tz                         += fiz1;
 624         f[i_coord_offset+DIM*2+XX] += fix2;
 625         f[i_coord_offset+DIM*2+YY] += fiy2;
 626         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 627         tx                         += fix2;
 628         ty                         += fiy2;
 629         tz                         += fiz2;
 630         fshift[i_shift_offset+XX]  += tx;
 631         fshift[i_shift_offset+YY]  += ty;
 632         fshift[i_shift_offset+ZZ]  += tz;
 633
 634         ggid                        = gid[iidx];
 635         /* Update potential energies */
 636         kernel_data->energygrp_elec[ggid] += velecsum;
 637
 638         /* Increment number of inner iterations */
 639         inneriter                  += j_index_end - j_index_start;
 640
 641         /* Outer loop uses 31 flops */
 642     }
 643
 644     /* Increment number of outer iterations */
 645     outeriter        += nri;
 646
 647     /* Update outer/inner flops */
 648
 649     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_VF,outeriter*31 + inneriter*369);
 650 }
 651 /*
 652  * Gromacs nonbonded kernel:   nb_kernel_ElecEwSh_VdwNone_GeomW3W3_F_c
 653  * Electrostatics interaction: Ewald
 654  * VdW interaction:            None
 655  * Geometry:                   Water3-Water3
 656  * Calculate force/pot:        Force
 657  */
 658 void
 659 nb_kernel_ElecEwSh_VdwNone_GeomW3W3_F_c
 660                     (t_nblist * gmx_restrict                nlist,
 661                      rvec * gmx_restrict                    xx,
 662                      rvec * gmx_restrict                    ff,
 663                      t_forcerec * gmx_restrict              fr,
 664                      t_mdatoms * gmx_restrict               mdatoms,
 665                      nb_kernel_data_t * gmx_restrict        kernel_data,
 666                      t_nrnb * gmx_restrict                  nrnb)
 667 {
 668     int              i_shift_offset,i_coord_offset,j_coord_offset;
 669     int              j_index_start,j_index_end;
 670     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 671     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 672     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 673     real             *shiftvec,*fshift,*x,*f;
 674     int              vdwioffset0;
 675     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 676     int              vdwioffset1;
 677     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 678     int              vdwioffset2;
 679     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 680     int              vdwjidx0;
 681     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 682     int              vdwjidx1;
 683     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
 684     int              vdwjidx2;
 685     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
 686     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 687     real             dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01,cexp1_01,cexp2_01;
 688     real             dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02,cexp1_02,cexp2_02;
 689     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
 690     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
 691     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
 692     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
 693     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
 694     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
 695     real             velec,felec,velecsum,facel,crf,krf,krf2;
 696     real             *charge;
 697     int              ewitab;
 698     real             ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
 699     real             *ewtab;
 700
 701     x                = xx[0];
 702     f                = ff[0];
 703
 704     nri              = nlist->nri;
 705     iinr             = nlist->iinr;
 706     jindex           = nlist->jindex;
 707     jjnr             = nlist->jjnr;
 708     shiftidx         = nlist->shift;
 709     gid              = nlist->gid;
 710     shiftvec         = fr->shift_vec[0];
 711     fshift           = fr->fshift[0];
 712     facel            = fr->epsfac;
 713     charge           = mdatoms->chargeA;
 714
 715     sh_ewald         = fr->ic->sh_ewald;
 716     ewtab            = fr->ic->tabq_coul_F;
 717     ewtabscale       = fr->ic->tabq_scale;
 718     ewtabhalfspace   = 0.5/ewtabscale;
 719
 720     /* Setup water-specific parameters */
 721     inr              = nlist->iinr[0];
 722     iq0              = facel*charge[inr+0];
 723     iq1              = facel*charge[inr+1];
 724     iq2              = facel*charge[inr+2];
 725
 726     jq0              = charge[inr+0];
 727     jq1              = charge[inr+1];
 728     jq2              = charge[inr+2];
 729     qq00             = iq0*jq0;
 730     qq01             = iq0*jq1;
 731     qq02             = iq0*jq2;
 732     qq10             = iq1*jq0;
 733     qq11             = iq1*jq1;
 734     qq12             = iq1*jq2;
 735     qq20             = iq2*jq0;
 736     qq21             = iq2*jq1;
 737     qq22             = iq2*jq2;
 738
 739     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 740     rcutoff          = fr->rcoulomb;
 741     rcutoff2         = rcutoff*rcutoff;
 742
 743     outeriter        = 0;
 744     inneriter        = 0;
 745
 746     /* Start outer loop over neighborlists */
 747     for(iidx=0; iidx<nri; iidx++)
 748     {
 749         /* Load shift vector for this list */
 750         i_shift_offset   = DIM*shiftidx[iidx];
 751         shX              = shiftvec[i_shift_offset+XX];
 752         shY              = shiftvec[i_shift_offset+YY];
 753         shZ              = shiftvec[i_shift_offset+ZZ];
 754
 755         /* Load limits for loop over neighbors */
 756         j_index_start    = jindex[iidx];
 757         j_index_end      = jindex[iidx+1];
 758
 759         /* Get outer coordinate index */
 760         inr              = iinr[iidx];
 761         i_coord_offset   = DIM*inr;
 762
 763         /* Load i particle coords and add shift vector */
 764         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 765         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 766         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 767         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 768         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 769         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 770         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 771         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 772         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 773
 774         fix0             = 0.0;
 775         fiy0             = 0.0;
 776         fiz0             = 0.0;
 777         fix1             = 0.0;
 778         fiy1             = 0.0;
 779         fiz1             = 0.0;
 780         fix2             = 0.0;
 781         fiy2             = 0.0;
 782         fiz2             = 0.0;
 783
 784         /* Start inner kernel loop */
 785         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 786         {
 787             /* Get j neighbor index, and coordinate index */
 788             jnr              = jjnr[jidx];
 789             j_coord_offset   = DIM*jnr;
 790
 791             /* load j atom coordinates */
 792             jx0              = x[j_coord_offset+DIM*0+XX];
 793             jy0              = x[j_coord_offset+DIM*0+YY];
 794             jz0              = x[j_coord_offset+DIM*0+ZZ];
 795             jx1              = x[j_coord_offset+DIM*1+XX];
 796             jy1              = x[j_coord_offset+DIM*1+YY];
 797             jz1              = x[j_coord_offset+DIM*1+ZZ];
 798             jx2              = x[j_coord_offset+DIM*2+XX];
 799             jy2              = x[j_coord_offset+DIM*2+YY];
 800             jz2              = x[j_coord_offset+DIM*2+ZZ];
 801
 802             /* Calculate displacement vector */
 803             dx00             = ix0 - jx0;
 804             dy00             = iy0 - jy0;
 805             dz00             = iz0 - jz0;
 806             dx01             = ix0 - jx1;
 807             dy01             = iy0 - jy1;
 808             dz01             = iz0 - jz1;
 809             dx02             = ix0 - jx2;
 810             dy02             = iy0 - jy2;
 811             dz02             = iz0 - jz2;
 812             dx10             = ix1 - jx0;
 813             dy10             = iy1 - jy0;
 814             dz10             = iz1 - jz0;
 815             dx11             = ix1 - jx1;
 816             dy11             = iy1 - jy1;
 817             dz11             = iz1 - jz1;
 818             dx12             = ix1 - jx2;
 819             dy12             = iy1 - jy2;
 820             dz12             = iz1 - jz2;
 821             dx20             = ix2 - jx0;
 822             dy20             = iy2 - jy0;
 823             dz20             = iz2 - jz0;
 824             dx21             = ix2 - jx1;
 825             dy21             = iy2 - jy1;
 826             dz21             = iz2 - jz1;
 827             dx22             = ix2 - jx2;
 828             dy22             = iy2 - jy2;
 829             dz22             = iz2 - jz2;
 830
 831             /* Calculate squared distance and things based on it */
 832             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 833             rsq01            = dx01*dx01+dy01*dy01+dz01*dz01;
 834             rsq02            = dx02*dx02+dy02*dy02+dz02*dz02;
 835             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 836             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 837             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 838             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 839             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 840             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 841
 842             rinv00           = gmx_invsqrt(rsq00);
 843             rinv01           = gmx_invsqrt(rsq01);
 844             rinv02           = gmx_invsqrt(rsq02);
 845             rinv10           = gmx_invsqrt(rsq10);
 846             rinv11           = gmx_invsqrt(rsq11);
 847             rinv12           = gmx_invsqrt(rsq12);
 848             rinv20           = gmx_invsqrt(rsq20);
 849             rinv21           = gmx_invsqrt(rsq21);
 850             rinv22           = gmx_invsqrt(rsq22);
 851
 852             rinvsq00         = rinv00*rinv00;
 853             rinvsq01         = rinv01*rinv01;
 854             rinvsq02         = rinv02*rinv02;
 855             rinvsq10         = rinv10*rinv10;
 856             rinvsq11         = rinv11*rinv11;
 857             rinvsq12         = rinv12*rinv12;
 858             rinvsq20         = rinv20*rinv20;
 859             rinvsq21         = rinv21*rinv21;
 860             rinvsq22         = rinv22*rinv22;
 861
 862             /**************************
 863              * CALCULATE INTERACTIONS *
 864              **************************/
 865
 866             if (rsq00<rcutoff2)
 867             {
 868
 869             r00              = rsq00*rinv00;
 870
 871             /* EWALD ELECTROSTATICS */
 872
 873             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 874             ewrt             = r00*ewtabscale;
 875             ewitab           = ewrt;
 876             eweps            = ewrt-ewitab;
 877             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 878             felec            = qq00*rinv00*(rinvsq00-felec);
 879
 880             fscal            = felec;
 881
 882             /* Calculate temporary vectorial force */
 883             tx               = fscal*dx00;
 884             ty               = fscal*dy00;
 885             tz               = fscal*dz00;
 886
 887             /* Update vectorial force */
 888             fix0            += tx;
 889             fiy0            += ty;
 890             fiz0            += tz;
 891             f[j_coord_offset+DIM*0+XX] -= tx;
 892             f[j_coord_offset+DIM*0+YY] -= ty;
 893             f[j_coord_offset+DIM*0+ZZ] -= tz;
 894
 895             }
 896
 897             /**************************
 898              * CALCULATE INTERACTIONS *
 899              **************************/
 900
 901             if (rsq01<rcutoff2)
 902             {
 903
 904             r01              = rsq01*rinv01;
 905
 906             /* EWALD ELECTROSTATICS */
 907
 908             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 909             ewrt             = r01*ewtabscale;
 910             ewitab           = ewrt;
 911             eweps            = ewrt-ewitab;
 912             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 913             felec            = qq01*rinv01*(rinvsq01-felec);
 914
 915             fscal            = felec;
 916
 917             /* Calculate temporary vectorial force */
 918             tx               = fscal*dx01;
 919             ty               = fscal*dy01;
 920             tz               = fscal*dz01;
 921
 922             /* Update vectorial force */
 923             fix0            += tx;
 924             fiy0            += ty;
 925             fiz0            += tz;
 926             f[j_coord_offset+DIM*1+XX] -= tx;
 927             f[j_coord_offset+DIM*1+YY] -= ty;
 928             f[j_coord_offset+DIM*1+ZZ] -= tz;
 929
 930             }
 931
 932             /**************************
 933              * CALCULATE INTERACTIONS *
 934              **************************/
 935
 936             if (rsq02<rcutoff2)
 937             {
 938
 939             r02              = rsq02*rinv02;
 940
 941             /* EWALD ELECTROSTATICS */
 942
 943             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 944             ewrt             = r02*ewtabscale;
 945             ewitab           = ewrt;
 946             eweps            = ewrt-ewitab;
 947             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 948             felec            = qq02*rinv02*(rinvsq02-felec);
 949
 950             fscal            = felec;
 951
 952             /* Calculate temporary vectorial force */
 953             tx               = fscal*dx02;
 954             ty               = fscal*dy02;
 955             tz               = fscal*dz02;
 956
 957             /* Update vectorial force */
 958             fix0            += tx;
 959             fiy0            += ty;
 960             fiz0            += tz;
 961             f[j_coord_offset+DIM*2+XX] -= tx;
 962             f[j_coord_offset+DIM*2+YY] -= ty;
 963             f[j_coord_offset+DIM*2+ZZ] -= tz;
 964
 965             }
 966
 967             /**************************
 968              * CALCULATE INTERACTIONS *
 969              **************************/
 970
 971             if (rsq10<rcutoff2)
 972             {
 973
 974             r10              = rsq10*rinv10;
 975
 976             /* EWALD ELECTROSTATICS */
 977
 978             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 979             ewrt             = r10*ewtabscale;
 980             ewitab           = ewrt;
 981             eweps            = ewrt-ewitab;
 982             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 983             felec            = qq10*rinv10*(rinvsq10-felec);
 984
 985             fscal            = felec;
 986
 987             /* Calculate temporary vectorial force */
 988             tx               = fscal*dx10;
 989             ty               = fscal*dy10;
 990             tz               = fscal*dz10;
 991
 992             /* Update vectorial force */
 993             fix1            += tx;
 994             fiy1            += ty;
 995             fiz1            += tz;
 996             f[j_coord_offset+DIM*0+XX] -= tx;
 997             f[j_coord_offset+DIM*0+YY] -= ty;
 998             f[j_coord_offset+DIM*0+ZZ] -= tz;
 999
1000             }
1001
1002             /**************************
1003              * CALCULATE INTERACTIONS *
1004              **************************/
1005
1006             if (rsq11<rcutoff2)
1007             {
1008
1009             r11              = rsq11*rinv11;
1010
1011             /* EWALD ELECTROSTATICS */
1012
1013             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1014             ewrt             = r11*ewtabscale;
1015             ewitab           = ewrt;
1016             eweps            = ewrt-ewitab;
1017             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1018             felec            = qq11*rinv11*(rinvsq11-felec);
1019
1020             fscal            = felec;
1021
1022             /* Calculate temporary vectorial force */
1023             tx               = fscal*dx11;
1024             ty               = fscal*dy11;
1025             tz               = fscal*dz11;
1026
1027             /* Update vectorial force */
1028             fix1            += tx;
1029             fiy1            += ty;
1030             fiz1            += tz;
1031             f[j_coord_offset+DIM*1+XX] -= tx;
1032             f[j_coord_offset+DIM*1+YY] -= ty;
1033             f[j_coord_offset+DIM*1+ZZ] -= tz;
1034
1035             }
1036
1037             /**************************
1038              * CALCULATE INTERACTIONS *
1039              **************************/
1040
1041             if (rsq12<rcutoff2)
1042             {
1043
1044             r12              = rsq12*rinv12;
1045
1046             /* EWALD ELECTROSTATICS */
1047
1048             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1049             ewrt             = r12*ewtabscale;
1050             ewitab           = ewrt;
1051             eweps            = ewrt-ewitab;
1052             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1053             felec            = qq12*rinv12*(rinvsq12-felec);
1054
1055             fscal            = felec;
1056
1057             /* Calculate temporary vectorial force */
1058             tx               = fscal*dx12;
1059             ty               = fscal*dy12;
1060             tz               = fscal*dz12;
1061
1062             /* Update vectorial force */
1063             fix1            += tx;
1064             fiy1            += ty;
1065             fiz1            += tz;
1066             f[j_coord_offset+DIM*2+XX] -= tx;
1067             f[j_coord_offset+DIM*2+YY] -= ty;
1068             f[j_coord_offset+DIM*2+ZZ] -= tz;
1069
1070             }
1071
1072             /**************************
1073              * CALCULATE INTERACTIONS *
1074              **************************/
1075
1076             if (rsq20<rcutoff2)
1077             {
1078
1079             r20              = rsq20*rinv20;
1080
1081             /* EWALD ELECTROSTATICS */
1082
1083             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1084             ewrt             = r20*ewtabscale;
1085             ewitab           = ewrt;
1086             eweps            = ewrt-ewitab;
1087             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1088             felec            = qq20*rinv20*(rinvsq20-felec);
1089
1090             fscal            = felec;
1091
1092             /* Calculate temporary vectorial force */
1093             tx               = fscal*dx20;
1094             ty               = fscal*dy20;
1095             tz               = fscal*dz20;
1096
1097             /* Update vectorial force */
1098             fix2            += tx;
1099             fiy2            += ty;
1100             fiz2            += tz;
1101             f[j_coord_offset+DIM*0+XX] -= tx;
1102             f[j_coord_offset+DIM*0+YY] -= ty;
1103             f[j_coord_offset+DIM*0+ZZ] -= tz;
1104
1105             }
1106
1107             /**************************
1108              * CALCULATE INTERACTIONS *
1109              **************************/
1110
1111             if (rsq21<rcutoff2)
1112             {
1113
1114             r21              = rsq21*rinv21;
1115
1116             /* EWALD ELECTROSTATICS */
1117
1118             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1119             ewrt             = r21*ewtabscale;
1120             ewitab           = ewrt;
1121             eweps            = ewrt-ewitab;
1122             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1123             felec            = qq21*rinv21*(rinvsq21-felec);
1124
1125             fscal            = felec;
1126
1127             /* Calculate temporary vectorial force */
1128             tx               = fscal*dx21;
1129             ty               = fscal*dy21;
1130             tz               = fscal*dz21;
1131
1132             /* Update vectorial force */
1133             fix2            += tx;
1134             fiy2            += ty;
1135             fiz2            += tz;
1136             f[j_coord_offset+DIM*1+XX] -= tx;
1137             f[j_coord_offset+DIM*1+YY] -= ty;
1138             f[j_coord_offset+DIM*1+ZZ] -= tz;
1139
1140             }
1141
1142             /**************************
1143              * CALCULATE INTERACTIONS *
1144              **************************/
1145
1146             if (rsq22<rcutoff2)
1147             {
1148
1149             r22              = rsq22*rinv22;
1150
1151             /* EWALD ELECTROSTATICS */
1152
1153             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1154             ewrt             = r22*ewtabscale;
1155             ewitab           = ewrt;
1156             eweps            = ewrt-ewitab;
1157             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1158             felec            = qq22*rinv22*(rinvsq22-felec);
1159
1160             fscal            = felec;
1161
1162             /* Calculate temporary vectorial force */
1163             tx               = fscal*dx22;
1164             ty               = fscal*dy22;
1165             tz               = fscal*dz22;
1166
1167             /* Update vectorial force */
1168             fix2            += tx;
1169             fiy2            += ty;
1170             fiz2            += tz;
1171             f[j_coord_offset+DIM*2+XX] -= tx;
1172             f[j_coord_offset+DIM*2+YY] -= ty;
1173             f[j_coord_offset+DIM*2+ZZ] -= tz;
1174
1175             }
1176
1177             /* Inner loop uses 297 flops */
1178         }
1179         /* End of innermost loop */
1180
1181         tx = ty = tz = 0;
1182         f[i_coord_offset+DIM*0+XX] += fix0;
1183         f[i_coord_offset+DIM*0+YY] += fiy0;
1184         f[i_coord_offset+DIM*0+ZZ] += fiz0;
1185         tx                         += fix0;
1186         ty                         += fiy0;
1187         tz                         += fiz0;
1188         f[i_coord_offset+DIM*1+XX] += fix1;
1189         f[i_coord_offset+DIM*1+YY] += fiy1;
1190         f[i_coord_offset+DIM*1+ZZ] += fiz1;
1191         tx                         += fix1;
1192         ty                         += fiy1;
1193         tz                         += fiz1;
1194         f[i_coord_offset+DIM*2+XX] += fix2;
1195         f[i_coord_offset+DIM*2+YY] += fiy2;
1196         f[i_coord_offset+DIM*2+ZZ] += fiz2;
1197         tx                         += fix2;
1198         ty                         += fiy2;
1199         tz                         += fiz2;
1200         fshift[i_shift_offset+XX]  += tx;
1201         fshift[i_shift_offset+YY]  += ty;
1202         fshift[i_shift_offset+ZZ]  += tz;
1203
1204         /* Increment number of inner iterations */
1205         inneriter                  += j_index_end - j_index_start;
1206
1207         /* Outer loop uses 30 flops */
1208     }
1209
1210     /* Increment number of outer iterations */
1211     outeriter        += nri;
1212
1213     /* Update outer/inner flops */
1214
1215     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_F,outeriter*30 + inneriter*297);
1216 }