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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  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS c kernel generator.
  37  */
  38 #include "config.h"
  39
  40 #include <math.h>
  41
  42 #include "../nb_kernel.h"
  43 #include "types/simple.h"
  44 #include "gromacs/math/vec.h"
  45 #include "nrnb.h"
  46
  47 /*
  48  * Gromacs nonbonded kernel:   nb_kernel_ElecEwSh_VdwNone_GeomW3W3_VF_c
  49  * Electrostatics interaction: Ewald
  50  * VdW interaction:            None
  51  * Geometry:                   Water3-Water3
  52  * Calculate force/pot:        PotentialAndForce
  53  */
  54 void
  55 nb_kernel_ElecEwSh_VdwNone_GeomW3W3_VF_c
  56                     (t_nblist                    * gmx_restrict       nlist,
  57                      rvec                        * gmx_restrict          xx,
  58                      rvec                        * gmx_restrict          ff,
  59                      t_forcerec                  * gmx_restrict          fr,
  60                      t_mdatoms                   * gmx_restrict     mdatoms,
  61                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  62                      t_nrnb                      * gmx_restrict        nrnb)
  63 {
  64     int              i_shift_offset,i_coord_offset,j_coord_offset;
  65     int              j_index_start,j_index_end;
  66     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
  67     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
  68     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  69     real             *shiftvec,*fshift,*x,*f;
  70     int              vdwioffset0;
  71     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  72     int              vdwioffset1;
  73     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  74     int              vdwioffset2;
  75     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  76     int              vdwjidx0;
  77     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  78     int              vdwjidx1;
  79     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  80     int              vdwjidx2;
  81     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  82     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
  83     real             dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01,cexp1_01,cexp2_01;
  84     real             dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02,cexp1_02,cexp2_02;
  85     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
  86     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
  87     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
  88     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
  89     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
  90     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
  91     real             velec,felec,velecsum,facel,crf,krf,krf2;
  92     real             *charge;
  93     int              ewitab;
  94     real             ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
  95     real             *ewtab;
  96
  97     x                = xx[0];
  98     f                = ff[0];
  99
 100     nri              = nlist->nri;
 101     iinr             = nlist->iinr;
 102     jindex           = nlist->jindex;
 103     jjnr             = nlist->jjnr;
 104     shiftidx         = nlist->shift;
 105     gid              = nlist->gid;
 106     shiftvec         = fr->shift_vec[0];
 107     fshift           = fr->fshift[0];
 108     facel            = fr->epsfac;
 109     charge           = mdatoms->chargeA;
 110
 111     sh_ewald         = fr->ic->sh_ewald;
 112     ewtab            = fr->ic->tabq_coul_FDV0;
 113     ewtabscale       = fr->ic->tabq_scale;
 114     ewtabhalfspace   = 0.5/ewtabscale;
 115
 116     /* Setup water-specific parameters */
 117     inr              = nlist->iinr[0];
 118     iq0              = facel*charge[inr+0];
 119     iq1              = facel*charge[inr+1];
 120     iq2              = facel*charge[inr+2];
 121
 122     jq0              = charge[inr+0];
 123     jq1              = charge[inr+1];
 124     jq2              = charge[inr+2];
 125     qq00             = iq0*jq0;
 126     qq01             = iq0*jq1;
 127     qq02             = iq0*jq2;
 128     qq10             = iq1*jq0;
 129     qq11             = iq1*jq1;
 130     qq12             = iq1*jq2;
 131     qq20             = iq2*jq0;
 132     qq21             = iq2*jq1;
 133     qq22             = iq2*jq2;
 134
 135     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 136     rcutoff          = fr->rcoulomb;
 137     rcutoff2         = rcutoff*rcutoff;
 138
 139     outeriter        = 0;
 140     inneriter        = 0;
 141
 142     /* Start outer loop over neighborlists */
 143     for(iidx=0; iidx<nri; iidx++)
 144     {
 145         /* Load shift vector for this list */
 146         i_shift_offset   = DIM*shiftidx[iidx];
 147         shX              = shiftvec[i_shift_offset+XX];
 148         shY              = shiftvec[i_shift_offset+YY];
 149         shZ              = shiftvec[i_shift_offset+ZZ];
 150
 151         /* Load limits for loop over neighbors */
 152         j_index_start    = jindex[iidx];
 153         j_index_end      = jindex[iidx+1];
 154
 155         /* Get outer coordinate index */
 156         inr              = iinr[iidx];
 157         i_coord_offset   = DIM*inr;
 158
 159         /* Load i particle coords and add shift vector */
 160         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 161         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 162         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 163         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 164         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 165         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 166         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 167         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 168         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 169
 170         fix0             = 0.0;
 171         fiy0             = 0.0;
 172         fiz0             = 0.0;
 173         fix1             = 0.0;
 174         fiy1             = 0.0;
 175         fiz1             = 0.0;
 176         fix2             = 0.0;
 177         fiy2             = 0.0;
 178         fiz2             = 0.0;
 179
 180         /* Reset potential sums */
 181         velecsum         = 0.0;
 182
 183         /* Start inner kernel loop */
 184         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 185         {
 186             /* Get j neighbor index, and coordinate index */
 187             jnr              = jjnr[jidx];
 188             j_coord_offset   = DIM*jnr;
 189
 190             /* load j atom coordinates */
 191             jx0              = x[j_coord_offset+DIM*0+XX];
 192             jy0              = x[j_coord_offset+DIM*0+YY];
 193             jz0              = x[j_coord_offset+DIM*0+ZZ];
 194             jx1              = x[j_coord_offset+DIM*1+XX];
 195             jy1              = x[j_coord_offset+DIM*1+YY];
 196             jz1              = x[j_coord_offset+DIM*1+ZZ];
 197             jx2              = x[j_coord_offset+DIM*2+XX];
 198             jy2              = x[j_coord_offset+DIM*2+YY];
 199             jz2              = x[j_coord_offset+DIM*2+ZZ];
 200
 201             /* Calculate displacement vector */
 202             dx00             = ix0 - jx0;
 203             dy00             = iy0 - jy0;
 204             dz00             = iz0 - jz0;
 205             dx01             = ix0 - jx1;
 206             dy01             = iy0 - jy1;
 207             dz01             = iz0 - jz1;
 208             dx02             = ix0 - jx2;
 209             dy02             = iy0 - jy2;
 210             dz02             = iz0 - jz2;
 211             dx10             = ix1 - jx0;
 212             dy10             = iy1 - jy0;
 213             dz10             = iz1 - jz0;
 214             dx11             = ix1 - jx1;
 215             dy11             = iy1 - jy1;
 216             dz11             = iz1 - jz1;
 217             dx12             = ix1 - jx2;
 218             dy12             = iy1 - jy2;
 219             dz12             = iz1 - jz2;
 220             dx20             = ix2 - jx0;
 221             dy20             = iy2 - jy0;
 222             dz20             = iz2 - jz0;
 223             dx21             = ix2 - jx1;
 224             dy21             = iy2 - jy1;
 225             dz21             = iz2 - jz1;
 226             dx22             = ix2 - jx2;
 227             dy22             = iy2 - jy2;
 228             dz22             = iz2 - jz2;
 229
 230             /* Calculate squared distance and things based on it */
 231             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 232             rsq01            = dx01*dx01+dy01*dy01+dz01*dz01;
 233             rsq02            = dx02*dx02+dy02*dy02+dz02*dz02;
 234             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 235             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 236             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 237             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 238             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 239             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 240
 241             rinv00           = gmx_invsqrt(rsq00);
 242             rinv01           = gmx_invsqrt(rsq01);
 243             rinv02           = gmx_invsqrt(rsq02);
 244             rinv10           = gmx_invsqrt(rsq10);
 245             rinv11           = gmx_invsqrt(rsq11);
 246             rinv12           = gmx_invsqrt(rsq12);
 247             rinv20           = gmx_invsqrt(rsq20);
 248             rinv21           = gmx_invsqrt(rsq21);
 249             rinv22           = gmx_invsqrt(rsq22);
 250
 251             rinvsq00         = rinv00*rinv00;
 252             rinvsq01         = rinv01*rinv01;
 253             rinvsq02         = rinv02*rinv02;
 254             rinvsq10         = rinv10*rinv10;
 255             rinvsq11         = rinv11*rinv11;
 256             rinvsq12         = rinv12*rinv12;
 257             rinvsq20         = rinv20*rinv20;
 258             rinvsq21         = rinv21*rinv21;
 259             rinvsq22         = rinv22*rinv22;
 260
 261             /**************************
 262              * CALCULATE INTERACTIONS *
 263              **************************/
 264
 265             if (rsq00<rcutoff2)
 266             {
 267
 268             r00              = rsq00*rinv00;
 269
 270             /* EWALD ELECTROSTATICS */
 271
 272             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 273             ewrt             = r00*ewtabscale;
 274             ewitab           = ewrt;
 275             eweps            = ewrt-ewitab;
 276             ewitab           = 4*ewitab;
 277             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 278             velec            = qq00*((rinv00-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 279             felec            = qq00*rinv00*(rinvsq00-felec);
 280
 281             /* Update potential sums from outer loop */
 282             velecsum        += velec;
 283
 284             fscal            = felec;
 285
 286             /* Calculate temporary vectorial force */
 287             tx               = fscal*dx00;
 288             ty               = fscal*dy00;
 289             tz               = fscal*dz00;
 290
 291             /* Update vectorial force */
 292             fix0            += tx;
 293             fiy0            += ty;
 294             fiz0            += tz;
 295             f[j_coord_offset+DIM*0+XX] -= tx;
 296             f[j_coord_offset+DIM*0+YY] -= ty;
 297             f[j_coord_offset+DIM*0+ZZ] -= tz;
 298
 299             }
 300
 301             /**************************
 302              * CALCULATE INTERACTIONS *
 303              **************************/
 304
 305             if (rsq01<rcutoff2)
 306             {
 307
 308             r01              = rsq01*rinv01;
 309
 310             /* EWALD ELECTROSTATICS */
 311
 312             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 313             ewrt             = r01*ewtabscale;
 314             ewitab           = ewrt;
 315             eweps            = ewrt-ewitab;
 316             ewitab           = 4*ewitab;
 317             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 318             velec            = qq01*((rinv01-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 319             felec            = qq01*rinv01*(rinvsq01-felec);
 320
 321             /* Update potential sums from outer loop */
 322             velecsum        += velec;
 323
 324             fscal            = felec;
 325
 326             /* Calculate temporary vectorial force */
 327             tx               = fscal*dx01;
 328             ty               = fscal*dy01;
 329             tz               = fscal*dz01;
 330
 331             /* Update vectorial force */
 332             fix0            += tx;
 333             fiy0            += ty;
 334             fiz0            += tz;
 335             f[j_coord_offset+DIM*1+XX] -= tx;
 336             f[j_coord_offset+DIM*1+YY] -= ty;
 337             f[j_coord_offset+DIM*1+ZZ] -= tz;
 338
 339             }
 340
 341             /**************************
 342              * CALCULATE INTERACTIONS *
 343              **************************/
 344
 345             if (rsq02<rcutoff2)
 346             {
 347
 348             r02              = rsq02*rinv02;
 349
 350             /* EWALD ELECTROSTATICS */
 351
 352             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 353             ewrt             = r02*ewtabscale;
 354             ewitab           = ewrt;
 355             eweps            = ewrt-ewitab;
 356             ewitab           = 4*ewitab;
 357             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 358             velec            = qq02*((rinv02-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 359             felec            = qq02*rinv02*(rinvsq02-felec);
 360
 361             /* Update potential sums from outer loop */
 362             velecsum        += velec;
 363
 364             fscal            = felec;
 365
 366             /* Calculate temporary vectorial force */
 367             tx               = fscal*dx02;
 368             ty               = fscal*dy02;
 369             tz               = fscal*dz02;
 370
 371             /* Update vectorial force */
 372             fix0            += tx;
 373             fiy0            += ty;
 374             fiz0            += tz;
 375             f[j_coord_offset+DIM*2+XX] -= tx;
 376             f[j_coord_offset+DIM*2+YY] -= ty;
 377             f[j_coord_offset+DIM*2+ZZ] -= tz;
 378
 379             }
 380
 381             /**************************
 382              * CALCULATE INTERACTIONS *
 383              **************************/
 384
 385             if (rsq10<rcutoff2)
 386             {
 387
 388             r10              = rsq10*rinv10;
 389
 390             /* EWALD ELECTROSTATICS */
 391
 392             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 393             ewrt             = r10*ewtabscale;
 394             ewitab           = ewrt;
 395             eweps            = ewrt-ewitab;
 396             ewitab           = 4*ewitab;
 397             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 398             velec            = qq10*((rinv10-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 399             felec            = qq10*rinv10*(rinvsq10-felec);
 400
 401             /* Update potential sums from outer loop */
 402             velecsum        += velec;
 403
 404             fscal            = felec;
 405
 406             /* Calculate temporary vectorial force */
 407             tx               = fscal*dx10;
 408             ty               = fscal*dy10;
 409             tz               = fscal*dz10;
 410
 411             /* Update vectorial force */
 412             fix1            += tx;
 413             fiy1            += ty;
 414             fiz1            += tz;
 415             f[j_coord_offset+DIM*0+XX] -= tx;
 416             f[j_coord_offset+DIM*0+YY] -= ty;
 417             f[j_coord_offset+DIM*0+ZZ] -= tz;
 418
 419             }
 420
 421             /**************************
 422              * CALCULATE INTERACTIONS *
 423              **************************/
 424
 425             if (rsq11<rcutoff2)
 426             {
 427
 428             r11              = rsq11*rinv11;
 429
 430             /* EWALD ELECTROSTATICS */
 431
 432             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 433             ewrt             = r11*ewtabscale;
 434             ewitab           = ewrt;
 435             eweps            = ewrt-ewitab;
 436             ewitab           = 4*ewitab;
 437             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 438             velec            = qq11*((rinv11-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 439             felec            = qq11*rinv11*(rinvsq11-felec);
 440
 441             /* Update potential sums from outer loop */
 442             velecsum        += velec;
 443
 444             fscal            = felec;
 445
 446             /* Calculate temporary vectorial force */
 447             tx               = fscal*dx11;
 448             ty               = fscal*dy11;
 449             tz               = fscal*dz11;
 450
 451             /* Update vectorial force */
 452             fix1            += tx;
 453             fiy1            += ty;
 454             fiz1            += tz;
 455             f[j_coord_offset+DIM*1+XX] -= tx;
 456             f[j_coord_offset+DIM*1+YY] -= ty;
 457             f[j_coord_offset+DIM*1+ZZ] -= tz;
 458
 459             }
 460
 461             /**************************
 462              * CALCULATE INTERACTIONS *
 463              **************************/
 464
 465             if (rsq12<rcutoff2)
 466             {
 467
 468             r12              = rsq12*rinv12;
 469
 470             /* EWALD ELECTROSTATICS */
 471
 472             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 473             ewrt             = r12*ewtabscale;
 474             ewitab           = ewrt;
 475             eweps            = ewrt-ewitab;
 476             ewitab           = 4*ewitab;
 477             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 478             velec            = qq12*((rinv12-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 479             felec            = qq12*rinv12*(rinvsq12-felec);
 480
 481             /* Update potential sums from outer loop */
 482             velecsum        += velec;
 483
 484             fscal            = felec;
 485
 486             /* Calculate temporary vectorial force */
 487             tx               = fscal*dx12;
 488             ty               = fscal*dy12;
 489             tz               = fscal*dz12;
 490
 491             /* Update vectorial force */
 492             fix1            += tx;
 493             fiy1            += ty;
 494             fiz1            += tz;
 495             f[j_coord_offset+DIM*2+XX] -= tx;
 496             f[j_coord_offset+DIM*2+YY] -= ty;
 497             f[j_coord_offset+DIM*2+ZZ] -= tz;
 498
 499             }
 500
 501             /**************************
 502              * CALCULATE INTERACTIONS *
 503              **************************/
 504
 505             if (rsq20<rcutoff2)
 506             {
 507
 508             r20              = rsq20*rinv20;
 509
 510             /* EWALD ELECTROSTATICS */
 511
 512             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 513             ewrt             = r20*ewtabscale;
 514             ewitab           = ewrt;
 515             eweps            = ewrt-ewitab;
 516             ewitab           = 4*ewitab;
 517             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 518             velec            = qq20*((rinv20-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 519             felec            = qq20*rinv20*(rinvsq20-felec);
 520
 521             /* Update potential sums from outer loop */
 522             velecsum        += velec;
 523
 524             fscal            = felec;
 525
 526             /* Calculate temporary vectorial force */
 527             tx               = fscal*dx20;
 528             ty               = fscal*dy20;
 529             tz               = fscal*dz20;
 530
 531             /* Update vectorial force */
 532             fix2            += tx;
 533             fiy2            += ty;
 534             fiz2            += tz;
 535             f[j_coord_offset+DIM*0+XX] -= tx;
 536             f[j_coord_offset+DIM*0+YY] -= ty;
 537             f[j_coord_offset+DIM*0+ZZ] -= tz;
 538
 539             }
 540
 541             /**************************
 542              * CALCULATE INTERACTIONS *
 543              **************************/
 544
 545             if (rsq21<rcutoff2)
 546             {
 547
 548             r21              = rsq21*rinv21;
 549
 550             /* EWALD ELECTROSTATICS */
 551
 552             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 553             ewrt             = r21*ewtabscale;
 554             ewitab           = ewrt;
 555             eweps            = ewrt-ewitab;
 556             ewitab           = 4*ewitab;
 557             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 558             velec            = qq21*((rinv21-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 559             felec            = qq21*rinv21*(rinvsq21-felec);
 560
 561             /* Update potential sums from outer loop */
 562             velecsum        += velec;
 563
 564             fscal            = felec;
 565
 566             /* Calculate temporary vectorial force */
 567             tx               = fscal*dx21;
 568             ty               = fscal*dy21;
 569             tz               = fscal*dz21;
 570
 571             /* Update vectorial force */
 572             fix2            += tx;
 573             fiy2            += ty;
 574             fiz2            += tz;
 575             f[j_coord_offset+DIM*1+XX] -= tx;
 576             f[j_coord_offset+DIM*1+YY] -= ty;
 577             f[j_coord_offset+DIM*1+ZZ] -= tz;
 578
 579             }
 580
 581             /**************************
 582              * CALCULATE INTERACTIONS *
 583              **************************/
 584
 585             if (rsq22<rcutoff2)
 586             {
 587
 588             r22              = rsq22*rinv22;
 589
 590             /* EWALD ELECTROSTATICS */
 591
 592             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 593             ewrt             = r22*ewtabscale;
 594             ewitab           = ewrt;
 595             eweps            = ewrt-ewitab;
 596             ewitab           = 4*ewitab;
 597             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 598             velec            = qq22*((rinv22-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 599             felec            = qq22*rinv22*(rinvsq22-felec);
 600
 601             /* Update potential sums from outer loop */
 602             velecsum        += velec;
 603
 604             fscal            = felec;
 605
 606             /* Calculate temporary vectorial force */
 607             tx               = fscal*dx22;
 608             ty               = fscal*dy22;
 609             tz               = fscal*dz22;
 610
 611             /* Update vectorial force */
 612             fix2            += tx;
 613             fiy2            += ty;
 614             fiz2            += tz;
 615             f[j_coord_offset+DIM*2+XX] -= tx;
 616             f[j_coord_offset+DIM*2+YY] -= ty;
 617             f[j_coord_offset+DIM*2+ZZ] -= tz;
 618
 619             }
 620
 621             /* Inner loop uses 369 flops */
 622         }
 623         /* End of innermost loop */
 624
 625         tx = ty = tz = 0;
 626         f[i_coord_offset+DIM*0+XX] += fix0;
 627         f[i_coord_offset+DIM*0+YY] += fiy0;
 628         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 629         tx                         += fix0;
 630         ty                         += fiy0;
 631         tz                         += fiz0;
 632         f[i_coord_offset+DIM*1+XX] += fix1;
 633         f[i_coord_offset+DIM*1+YY] += fiy1;
 634         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 635         tx                         += fix1;
 636         ty                         += fiy1;
 637         tz                         += fiz1;
 638         f[i_coord_offset+DIM*2+XX] += fix2;
 639         f[i_coord_offset+DIM*2+YY] += fiy2;
 640         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 641         tx                         += fix2;
 642         ty                         += fiy2;
 643         tz                         += fiz2;
 644         fshift[i_shift_offset+XX]  += tx;
 645         fshift[i_shift_offset+YY]  += ty;
 646         fshift[i_shift_offset+ZZ]  += tz;
 647
 648         ggid                        = gid[iidx];
 649         /* Update potential energies */
 650         kernel_data->energygrp_elec[ggid] += velecsum;
 651
 652         /* Increment number of inner iterations */
 653         inneriter                  += j_index_end - j_index_start;
 654
 655         /* Outer loop uses 31 flops */
 656     }
 657
 658     /* Increment number of outer iterations */
 659     outeriter        += nri;
 660
 661     /* Update outer/inner flops */
 662
 663     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_VF,outeriter*31 + inneriter*369);
 664 }
 665 /*
 666  * Gromacs nonbonded kernel:   nb_kernel_ElecEwSh_VdwNone_GeomW3W3_F_c
 667  * Electrostatics interaction: Ewald
 668  * VdW interaction:            None
 669  * Geometry:                   Water3-Water3
 670  * Calculate force/pot:        Force
 671  */
 672 void
 673 nb_kernel_ElecEwSh_VdwNone_GeomW3W3_F_c
 674                     (t_nblist                    * gmx_restrict       nlist,
 675                      rvec                        * gmx_restrict          xx,
 676                      rvec                        * gmx_restrict          ff,
 677                      t_forcerec                  * gmx_restrict          fr,
 678                      t_mdatoms                   * gmx_restrict     mdatoms,
 679                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 680                      t_nrnb                      * gmx_restrict        nrnb)
 681 {
 682     int              i_shift_offset,i_coord_offset,j_coord_offset;
 683     int              j_index_start,j_index_end;
 684     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 685     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 686     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 687     real             *shiftvec,*fshift,*x,*f;
 688     int              vdwioffset0;
 689     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 690     int              vdwioffset1;
 691     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 692     int              vdwioffset2;
 693     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 694     int              vdwjidx0;
 695     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 696     int              vdwjidx1;
 697     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
 698     int              vdwjidx2;
 699     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
 700     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 701     real             dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01,cexp1_01,cexp2_01;
 702     real             dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02,cexp1_02,cexp2_02;
 703     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
 704     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
 705     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
 706     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
 707     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
 708     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
 709     real             velec,felec,velecsum,facel,crf,krf,krf2;
 710     real             *charge;
 711     int              ewitab;
 712     real             ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
 713     real             *ewtab;
 714
 715     x                = xx[0];
 716     f                = ff[0];
 717
 718     nri              = nlist->nri;
 719     iinr             = nlist->iinr;
 720     jindex           = nlist->jindex;
 721     jjnr             = nlist->jjnr;
 722     shiftidx         = nlist->shift;
 723     gid              = nlist->gid;
 724     shiftvec         = fr->shift_vec[0];
 725     fshift           = fr->fshift[0];
 726     facel            = fr->epsfac;
 727     charge           = mdatoms->chargeA;
 728
 729     sh_ewald         = fr->ic->sh_ewald;
 730     ewtab            = fr->ic->tabq_coul_F;
 731     ewtabscale       = fr->ic->tabq_scale;
 732     ewtabhalfspace   = 0.5/ewtabscale;
 733
 734     /* Setup water-specific parameters */
 735     inr              = nlist->iinr[0];
 736     iq0              = facel*charge[inr+0];
 737     iq1              = facel*charge[inr+1];
 738     iq2              = facel*charge[inr+2];
 739
 740     jq0              = charge[inr+0];
 741     jq1              = charge[inr+1];
 742     jq2              = charge[inr+2];
 743     qq00             = iq0*jq0;
 744     qq01             = iq0*jq1;
 745     qq02             = iq0*jq2;
 746     qq10             = iq1*jq0;
 747     qq11             = iq1*jq1;
 748     qq12             = iq1*jq2;
 749     qq20             = iq2*jq0;
 750     qq21             = iq2*jq1;
 751     qq22             = iq2*jq2;
 752
 753     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 754     rcutoff          = fr->rcoulomb;
 755     rcutoff2         = rcutoff*rcutoff;
 756
 757     outeriter        = 0;
 758     inneriter        = 0;
 759
 760     /* Start outer loop over neighborlists */
 761     for(iidx=0; iidx<nri; iidx++)
 762     {
 763         /* Load shift vector for this list */
 764         i_shift_offset   = DIM*shiftidx[iidx];
 765         shX              = shiftvec[i_shift_offset+XX];
 766         shY              = shiftvec[i_shift_offset+YY];
 767         shZ              = shiftvec[i_shift_offset+ZZ];
 768
 769         /* Load limits for loop over neighbors */
 770         j_index_start    = jindex[iidx];
 771         j_index_end      = jindex[iidx+1];
 772
 773         /* Get outer coordinate index */
 774         inr              = iinr[iidx];
 775         i_coord_offset   = DIM*inr;
 776
 777         /* Load i particle coords and add shift vector */
 778         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 779         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 780         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 781         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 782         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 783         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 784         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 785         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 786         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 787
 788         fix0             = 0.0;
 789         fiy0             = 0.0;
 790         fiz0             = 0.0;
 791         fix1             = 0.0;
 792         fiy1             = 0.0;
 793         fiz1             = 0.0;
 794         fix2             = 0.0;
 795         fiy2             = 0.0;
 796         fiz2             = 0.0;
 797
 798         /* Start inner kernel loop */
 799         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 800         {
 801             /* Get j neighbor index, and coordinate index */
 802             jnr              = jjnr[jidx];
 803             j_coord_offset   = DIM*jnr;
 804
 805             /* load j atom coordinates */
 806             jx0              = x[j_coord_offset+DIM*0+XX];
 807             jy0              = x[j_coord_offset+DIM*0+YY];
 808             jz0              = x[j_coord_offset+DIM*0+ZZ];
 809             jx1              = x[j_coord_offset+DIM*1+XX];
 810             jy1              = x[j_coord_offset+DIM*1+YY];
 811             jz1              = x[j_coord_offset+DIM*1+ZZ];
 812             jx2              = x[j_coord_offset+DIM*2+XX];
 813             jy2              = x[j_coord_offset+DIM*2+YY];
 814             jz2              = x[j_coord_offset+DIM*2+ZZ];
 815
 816             /* Calculate displacement vector */
 817             dx00             = ix0 - jx0;
 818             dy00             = iy0 - jy0;
 819             dz00             = iz0 - jz0;
 820             dx01             = ix0 - jx1;
 821             dy01             = iy0 - jy1;
 822             dz01             = iz0 - jz1;
 823             dx02             = ix0 - jx2;
 824             dy02             = iy0 - jy2;
 825             dz02             = iz0 - jz2;
 826             dx10             = ix1 - jx0;
 827             dy10             = iy1 - jy0;
 828             dz10             = iz1 - jz0;
 829             dx11             = ix1 - jx1;
 830             dy11             = iy1 - jy1;
 831             dz11             = iz1 - jz1;
 832             dx12             = ix1 - jx2;
 833             dy12             = iy1 - jy2;
 834             dz12             = iz1 - jz2;
 835             dx20             = ix2 - jx0;
 836             dy20             = iy2 - jy0;
 837             dz20             = iz2 - jz0;
 838             dx21             = ix2 - jx1;
 839             dy21             = iy2 - jy1;
 840             dz21             = iz2 - jz1;
 841             dx22             = ix2 - jx2;
 842             dy22             = iy2 - jy2;
 843             dz22             = iz2 - jz2;
 844
 845             /* Calculate squared distance and things based on it */
 846             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 847             rsq01            = dx01*dx01+dy01*dy01+dz01*dz01;
 848             rsq02            = dx02*dx02+dy02*dy02+dz02*dz02;
 849             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 850             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 851             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 852             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 853             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 854             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 855
 856             rinv00           = gmx_invsqrt(rsq00);
 857             rinv01           = gmx_invsqrt(rsq01);
 858             rinv02           = gmx_invsqrt(rsq02);
 859             rinv10           = gmx_invsqrt(rsq10);
 860             rinv11           = gmx_invsqrt(rsq11);
 861             rinv12           = gmx_invsqrt(rsq12);
 862             rinv20           = gmx_invsqrt(rsq20);
 863             rinv21           = gmx_invsqrt(rsq21);
 864             rinv22           = gmx_invsqrt(rsq22);
 865
 866             rinvsq00         = rinv00*rinv00;
 867             rinvsq01         = rinv01*rinv01;
 868             rinvsq02         = rinv02*rinv02;
 869             rinvsq10         = rinv10*rinv10;
 870             rinvsq11         = rinv11*rinv11;
 871             rinvsq12         = rinv12*rinv12;
 872             rinvsq20         = rinv20*rinv20;
 873             rinvsq21         = rinv21*rinv21;
 874             rinvsq22         = rinv22*rinv22;
 875
 876             /**************************
 877              * CALCULATE INTERACTIONS *
 878              **************************/
 879
 880             if (rsq00<rcutoff2)
 881             {
 882
 883             r00              = rsq00*rinv00;
 884
 885             /* EWALD ELECTROSTATICS */
 886
 887             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 888             ewrt             = r00*ewtabscale;
 889             ewitab           = ewrt;
 890             eweps            = ewrt-ewitab;
 891             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 892             felec            = qq00*rinv00*(rinvsq00-felec);
 893
 894             fscal            = felec;
 895
 896             /* Calculate temporary vectorial force */
 897             tx               = fscal*dx00;
 898             ty               = fscal*dy00;
 899             tz               = fscal*dz00;
 900
 901             /* Update vectorial force */
 902             fix0            += tx;
 903             fiy0            += ty;
 904             fiz0            += tz;
 905             f[j_coord_offset+DIM*0+XX] -= tx;
 906             f[j_coord_offset+DIM*0+YY] -= ty;
 907             f[j_coord_offset+DIM*0+ZZ] -= tz;
 908
 909             }
 910
 911             /**************************
 912              * CALCULATE INTERACTIONS *
 913              **************************/
 914
 915             if (rsq01<rcutoff2)
 916             {
 917
 918             r01              = rsq01*rinv01;
 919
 920             /* EWALD ELECTROSTATICS */
 921
 922             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 923             ewrt             = r01*ewtabscale;
 924             ewitab           = ewrt;
 925             eweps            = ewrt-ewitab;
 926             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 927             felec            = qq01*rinv01*(rinvsq01-felec);
 928
 929             fscal            = felec;
 930
 931             /* Calculate temporary vectorial force */
 932             tx               = fscal*dx01;
 933             ty               = fscal*dy01;
 934             tz               = fscal*dz01;
 935
 936             /* Update vectorial force */
 937             fix0            += tx;
 938             fiy0            += ty;
 939             fiz0            += tz;
 940             f[j_coord_offset+DIM*1+XX] -= tx;
 941             f[j_coord_offset+DIM*1+YY] -= ty;
 942             f[j_coord_offset+DIM*1+ZZ] -= tz;
 943
 944             }
 945
 946             /**************************
 947              * CALCULATE INTERACTIONS *
 948              **************************/
 949
 950             if (rsq02<rcutoff2)
 951             {
 952
 953             r02              = rsq02*rinv02;
 954
 955             /* EWALD ELECTROSTATICS */
 956
 957             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 958             ewrt             = r02*ewtabscale;
 959             ewitab           = ewrt;
 960             eweps            = ewrt-ewitab;
 961             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 962             felec            = qq02*rinv02*(rinvsq02-felec);
 963
 964             fscal            = felec;
 965
 966             /* Calculate temporary vectorial force */
 967             tx               = fscal*dx02;
 968             ty               = fscal*dy02;
 969             tz               = fscal*dz02;
 970
 971             /* Update vectorial force */
 972             fix0            += tx;
 973             fiy0            += ty;
 974             fiz0            += tz;
 975             f[j_coord_offset+DIM*2+XX] -= tx;
 976             f[j_coord_offset+DIM*2+YY] -= ty;
 977             f[j_coord_offset+DIM*2+ZZ] -= tz;
 978
 979             }
 980
 981             /**************************
 982              * CALCULATE INTERACTIONS *
 983              **************************/
 984
 985             if (rsq10<rcutoff2)
 986             {
 987
 988             r10              = rsq10*rinv10;
 989
 990             /* EWALD ELECTROSTATICS */
 991
 992             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 993             ewrt             = r10*ewtabscale;
 994             ewitab           = ewrt;
 995             eweps            = ewrt-ewitab;
 996             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 997             felec            = qq10*rinv10*(rinvsq10-felec);
 998
 999             fscal            = felec;
1000
1001             /* Calculate temporary vectorial force */
1002             tx               = fscal*dx10;
1003             ty               = fscal*dy10;
1004             tz               = fscal*dz10;
1005
1006             /* Update vectorial force */
1007             fix1            += tx;
1008             fiy1            += ty;
1009             fiz1            += tz;
1010             f[j_coord_offset+DIM*0+XX] -= tx;
1011             f[j_coord_offset+DIM*0+YY] -= ty;
1012             f[j_coord_offset+DIM*0+ZZ] -= tz;
1013
1014             }
1015
1016             /**************************
1017              * CALCULATE INTERACTIONS *
1018              **************************/
1019
1020             if (rsq11<rcutoff2)
1021             {
1022
1023             r11              = rsq11*rinv11;
1024
1025             /* EWALD ELECTROSTATICS */
1026
1027             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1028             ewrt             = r11*ewtabscale;
1029             ewitab           = ewrt;
1030             eweps            = ewrt-ewitab;
1031             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1032             felec            = qq11*rinv11*(rinvsq11-felec);
1033
1034             fscal            = felec;
1035
1036             /* Calculate temporary vectorial force */
1037             tx               = fscal*dx11;
1038             ty               = fscal*dy11;
1039             tz               = fscal*dz11;
1040
1041             /* Update vectorial force */
1042             fix1            += tx;
1043             fiy1            += ty;
1044             fiz1            += tz;
1045             f[j_coord_offset+DIM*1+XX] -= tx;
1046             f[j_coord_offset+DIM*1+YY] -= ty;
1047             f[j_coord_offset+DIM*1+ZZ] -= tz;
1048
1049             }
1050
1051             /**************************
1052              * CALCULATE INTERACTIONS *
1053              **************************/
1054
1055             if (rsq12<rcutoff2)
1056             {
1057
1058             r12              = rsq12*rinv12;
1059
1060             /* EWALD ELECTROSTATICS */
1061
1062             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1063             ewrt             = r12*ewtabscale;
1064             ewitab           = ewrt;
1065             eweps            = ewrt-ewitab;
1066             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1067             felec            = qq12*rinv12*(rinvsq12-felec);
1068
1069             fscal            = felec;
1070
1071             /* Calculate temporary vectorial force */
1072             tx               = fscal*dx12;
1073             ty               = fscal*dy12;
1074             tz               = fscal*dz12;
1075
1076             /* Update vectorial force */
1077             fix1            += tx;
1078             fiy1            += ty;
1079             fiz1            += tz;
1080             f[j_coord_offset+DIM*2+XX] -= tx;
1081             f[j_coord_offset+DIM*2+YY] -= ty;
1082             f[j_coord_offset+DIM*2+ZZ] -= tz;
1083
1084             }
1085
1086             /**************************
1087              * CALCULATE INTERACTIONS *
1088              **************************/
1089
1090             if (rsq20<rcutoff2)
1091             {
1092
1093             r20              = rsq20*rinv20;
1094
1095             /* EWALD ELECTROSTATICS */
1096
1097             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1098             ewrt             = r20*ewtabscale;
1099             ewitab           = ewrt;
1100             eweps            = ewrt-ewitab;
1101             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1102             felec            = qq20*rinv20*(rinvsq20-felec);
1103
1104             fscal            = felec;
1105
1106             /* Calculate temporary vectorial force */
1107             tx               = fscal*dx20;
1108             ty               = fscal*dy20;
1109             tz               = fscal*dz20;
1110
1111             /* Update vectorial force */
1112             fix2            += tx;
1113             fiy2            += ty;
1114             fiz2            += tz;
1115             f[j_coord_offset+DIM*0+XX] -= tx;
1116             f[j_coord_offset+DIM*0+YY] -= ty;
1117             f[j_coord_offset+DIM*0+ZZ] -= tz;
1118
1119             }
1120
1121             /**************************
1122              * CALCULATE INTERACTIONS *
1123              **************************/
1124
1125             if (rsq21<rcutoff2)
1126             {
1127
1128             r21              = rsq21*rinv21;
1129
1130             /* EWALD ELECTROSTATICS */
1131
1132             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1133             ewrt             = r21*ewtabscale;
1134             ewitab           = ewrt;
1135             eweps            = ewrt-ewitab;
1136             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1137             felec            = qq21*rinv21*(rinvsq21-felec);
1138
1139             fscal            = felec;
1140
1141             /* Calculate temporary vectorial force */
1142             tx               = fscal*dx21;
1143             ty               = fscal*dy21;
1144             tz               = fscal*dz21;
1145
1146             /* Update vectorial force */
1147             fix2            += tx;
1148             fiy2            += ty;
1149             fiz2            += tz;
1150             f[j_coord_offset+DIM*1+XX] -= tx;
1151             f[j_coord_offset+DIM*1+YY] -= ty;
1152             f[j_coord_offset+DIM*1+ZZ] -= tz;
1153
1154             }
1155
1156             /**************************
1157              * CALCULATE INTERACTIONS *
1158              **************************/
1159
1160             if (rsq22<rcutoff2)
1161             {
1162
1163             r22              = rsq22*rinv22;
1164
1165             /* EWALD ELECTROSTATICS */
1166
1167             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1168             ewrt             = r22*ewtabscale;
1169             ewitab           = ewrt;
1170             eweps            = ewrt-ewitab;
1171             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1172             felec            = qq22*rinv22*(rinvsq22-felec);
1173
1174             fscal            = felec;
1175
1176             /* Calculate temporary vectorial force */
1177             tx               = fscal*dx22;
1178             ty               = fscal*dy22;
1179             tz               = fscal*dz22;
1180
1181             /* Update vectorial force */
1182             fix2            += tx;
1183             fiy2            += ty;
1184             fiz2            += tz;
1185             f[j_coord_offset+DIM*2+XX] -= tx;
1186             f[j_coord_offset+DIM*2+YY] -= ty;
1187             f[j_coord_offset+DIM*2+ZZ] -= tz;
1188
1189             }
1190
1191             /* Inner loop uses 297 flops */
1192         }
1193         /* End of innermost loop */
1194
1195         tx = ty = tz = 0;
1196         f[i_coord_offset+DIM*0+XX] += fix0;
1197         f[i_coord_offset+DIM*0+YY] += fiy0;
1198         f[i_coord_offset+DIM*0+ZZ] += fiz0;
1199         tx                         += fix0;
1200         ty                         += fiy0;
1201         tz                         += fiz0;
1202         f[i_coord_offset+DIM*1+XX] += fix1;
1203         f[i_coord_offset+DIM*1+YY] += fiy1;
1204         f[i_coord_offset+DIM*1+ZZ] += fiz1;
1205         tx                         += fix1;
1206         ty                         += fiy1;
1207         tz                         += fiz1;
1208         f[i_coord_offset+DIM*2+XX] += fix2;
1209         f[i_coord_offset+DIM*2+YY] += fiy2;
1210         f[i_coord_offset+DIM*2+ZZ] += fiz2;
1211         tx                         += fix2;
1212         ty                         += fiy2;
1213         tz                         += fiz2;
1214         fshift[i_shift_offset+XX]  += tx;
1215         fshift[i_shift_offset+YY]  += ty;
1216         fshift[i_shift_offset+ZZ]  += tz;
1217
1218         /* Increment number of inner iterations */
1219         inneriter                  += j_index_end - j_index_start;
1220
1221         /* Outer loop uses 30 flops */
1222     }
1223
1224     /* Increment number of outer iterations */
1225     outeriter        += nri;
1226
1227     /* Update outer/inner flops */
1228
1229     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_F,outeriter*30 + inneriter*297);
1230 }