src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecEw_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 "gromacs/legacyheaders/types/simple.h"
  44 #include "gromacs/math/vec.h"
  45 #include "gromacs/legacyheaders/nrnb.h"
  46
  47 /*
  48  * Gromacs nonbonded kernel:   nb_kernel_ElecEw_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_ElecEw_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     outeriter        = 0;
 136     inneriter        = 0;
 137
 138     /* Start outer loop over neighborlists */
 139     for(iidx=0; iidx<nri; iidx++)
 140     {
 141         /* Load shift vector for this list */
 142         i_shift_offset   = DIM*shiftidx[iidx];
 143         shX              = shiftvec[i_shift_offset+XX];
 144         shY              = shiftvec[i_shift_offset+YY];
 145         shZ              = shiftvec[i_shift_offset+ZZ];
 146
 147         /* Load limits for loop over neighbors */
 148         j_index_start    = jindex[iidx];
 149         j_index_end      = jindex[iidx+1];
 150
 151         /* Get outer coordinate index */
 152         inr              = iinr[iidx];
 153         i_coord_offset   = DIM*inr;
 154
 155         /* Load i particle coords and add shift vector */
 156         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 157         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 158         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 159         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 160         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 161         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 162         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 163         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 164         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 165
 166         fix0             = 0.0;
 167         fiy0             = 0.0;
 168         fiz0             = 0.0;
 169         fix1             = 0.0;
 170         fiy1             = 0.0;
 171         fiz1             = 0.0;
 172         fix2             = 0.0;
 173         fiy2             = 0.0;
 174         fiz2             = 0.0;
 175
 176         /* Reset potential sums */
 177         velecsum         = 0.0;
 178
 179         /* Start inner kernel loop */
 180         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 181         {
 182             /* Get j neighbor index, and coordinate index */
 183             jnr              = jjnr[jidx];
 184             j_coord_offset   = DIM*jnr;
 185
 186             /* load j atom coordinates */
 187             jx0              = x[j_coord_offset+DIM*0+XX];
 188             jy0              = x[j_coord_offset+DIM*0+YY];
 189             jz0              = x[j_coord_offset+DIM*0+ZZ];
 190             jx1              = x[j_coord_offset+DIM*1+XX];
 191             jy1              = x[j_coord_offset+DIM*1+YY];
 192             jz1              = x[j_coord_offset+DIM*1+ZZ];
 193             jx2              = x[j_coord_offset+DIM*2+XX];
 194             jy2              = x[j_coord_offset+DIM*2+YY];
 195             jz2              = x[j_coord_offset+DIM*2+ZZ];
 196
 197             /* Calculate displacement vector */
 198             dx00             = ix0 - jx0;
 199             dy00             = iy0 - jy0;
 200             dz00             = iz0 - jz0;
 201             dx01             = ix0 - jx1;
 202             dy01             = iy0 - jy1;
 203             dz01             = iz0 - jz1;
 204             dx02             = ix0 - jx2;
 205             dy02             = iy0 - jy2;
 206             dz02             = iz0 - jz2;
 207             dx10             = ix1 - jx0;
 208             dy10             = iy1 - jy0;
 209             dz10             = iz1 - jz0;
 210             dx11             = ix1 - jx1;
 211             dy11             = iy1 - jy1;
 212             dz11             = iz1 - jz1;
 213             dx12             = ix1 - jx2;
 214             dy12             = iy1 - jy2;
 215             dz12             = iz1 - jz2;
 216             dx20             = ix2 - jx0;
 217             dy20             = iy2 - jy0;
 218             dz20             = iz2 - jz0;
 219             dx21             = ix2 - jx1;
 220             dy21             = iy2 - jy1;
 221             dz21             = iz2 - jz1;
 222             dx22             = ix2 - jx2;
 223             dy22             = iy2 - jy2;
 224             dz22             = iz2 - jz2;
 225
 226             /* Calculate squared distance and things based on it */
 227             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 228             rsq01            = dx01*dx01+dy01*dy01+dz01*dz01;
 229             rsq02            = dx02*dx02+dy02*dy02+dz02*dz02;
 230             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 231             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 232             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 233             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 234             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 235             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 236
 237             rinv00           = gmx_invsqrt(rsq00);
 238             rinv01           = gmx_invsqrt(rsq01);
 239             rinv02           = gmx_invsqrt(rsq02);
 240             rinv10           = gmx_invsqrt(rsq10);
 241             rinv11           = gmx_invsqrt(rsq11);
 242             rinv12           = gmx_invsqrt(rsq12);
 243             rinv20           = gmx_invsqrt(rsq20);
 244             rinv21           = gmx_invsqrt(rsq21);
 245             rinv22           = gmx_invsqrt(rsq22);
 246
 247             rinvsq00         = rinv00*rinv00;
 248             rinvsq01         = rinv01*rinv01;
 249             rinvsq02         = rinv02*rinv02;
 250             rinvsq10         = rinv10*rinv10;
 251             rinvsq11         = rinv11*rinv11;
 252             rinvsq12         = rinv12*rinv12;
 253             rinvsq20         = rinv20*rinv20;
 254             rinvsq21         = rinv21*rinv21;
 255             rinvsq22         = rinv22*rinv22;
 256
 257             /**************************
 258              * CALCULATE INTERACTIONS *
 259              **************************/
 260
 261             r00              = rsq00*rinv00;
 262
 263             /* EWALD ELECTROSTATICS */
 264
 265             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 266             ewrt             = r00*ewtabscale;
 267             ewitab           = ewrt;
 268             eweps            = ewrt-ewitab;
 269             ewitab           = 4*ewitab;
 270             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 271             velec            = qq00*(rinv00-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 272             felec            = qq00*rinv00*(rinvsq00-felec);
 273
 274             /* Update potential sums from outer loop */
 275             velecsum        += velec;
 276
 277             fscal            = felec;
 278
 279             /* Calculate temporary vectorial force */
 280             tx               = fscal*dx00;
 281             ty               = fscal*dy00;
 282             tz               = fscal*dz00;
 283
 284             /* Update vectorial force */
 285             fix0            += tx;
 286             fiy0            += ty;
 287             fiz0            += tz;
 288             f[j_coord_offset+DIM*0+XX] -= tx;
 289             f[j_coord_offset+DIM*0+YY] -= ty;
 290             f[j_coord_offset+DIM*0+ZZ] -= tz;
 291
 292             /**************************
 293              * CALCULATE INTERACTIONS *
 294              **************************/
 295
 296             r01              = rsq01*rinv01;
 297
 298             /* EWALD ELECTROSTATICS */
 299
 300             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 301             ewrt             = r01*ewtabscale;
 302             ewitab           = ewrt;
 303             eweps            = ewrt-ewitab;
 304             ewitab           = 4*ewitab;
 305             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 306             velec            = qq01*(rinv01-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 307             felec            = qq01*rinv01*(rinvsq01-felec);
 308
 309             /* Update potential sums from outer loop */
 310             velecsum        += velec;
 311
 312             fscal            = felec;
 313
 314             /* Calculate temporary vectorial force */
 315             tx               = fscal*dx01;
 316             ty               = fscal*dy01;
 317             tz               = fscal*dz01;
 318
 319             /* Update vectorial force */
 320             fix0            += tx;
 321             fiy0            += ty;
 322             fiz0            += tz;
 323             f[j_coord_offset+DIM*1+XX] -= tx;
 324             f[j_coord_offset+DIM*1+YY] -= ty;
 325             f[j_coord_offset+DIM*1+ZZ] -= tz;
 326
 327             /**************************
 328              * CALCULATE INTERACTIONS *
 329              **************************/
 330
 331             r02              = rsq02*rinv02;
 332
 333             /* EWALD ELECTROSTATICS */
 334
 335             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 336             ewrt             = r02*ewtabscale;
 337             ewitab           = ewrt;
 338             eweps            = ewrt-ewitab;
 339             ewitab           = 4*ewitab;
 340             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 341             velec            = qq02*(rinv02-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 342             felec            = qq02*rinv02*(rinvsq02-felec);
 343
 344             /* Update potential sums from outer loop */
 345             velecsum        += velec;
 346
 347             fscal            = felec;
 348
 349             /* Calculate temporary vectorial force */
 350             tx               = fscal*dx02;
 351             ty               = fscal*dy02;
 352             tz               = fscal*dz02;
 353
 354             /* Update vectorial force */
 355             fix0            += tx;
 356             fiy0            += ty;
 357             fiz0            += tz;
 358             f[j_coord_offset+DIM*2+XX] -= tx;
 359             f[j_coord_offset+DIM*2+YY] -= ty;
 360             f[j_coord_offset+DIM*2+ZZ] -= tz;
 361
 362             /**************************
 363              * CALCULATE INTERACTIONS *
 364              **************************/
 365
 366             r10              = rsq10*rinv10;
 367
 368             /* EWALD ELECTROSTATICS */
 369
 370             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 371             ewrt             = r10*ewtabscale;
 372             ewitab           = ewrt;
 373             eweps            = ewrt-ewitab;
 374             ewitab           = 4*ewitab;
 375             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 376             velec            = qq10*(rinv10-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 377             felec            = qq10*rinv10*(rinvsq10-felec);
 378
 379             /* Update potential sums from outer loop */
 380             velecsum        += velec;
 381
 382             fscal            = felec;
 383
 384             /* Calculate temporary vectorial force */
 385             tx               = fscal*dx10;
 386             ty               = fscal*dy10;
 387             tz               = fscal*dz10;
 388
 389             /* Update vectorial force */
 390             fix1            += tx;
 391             fiy1            += ty;
 392             fiz1            += tz;
 393             f[j_coord_offset+DIM*0+XX] -= tx;
 394             f[j_coord_offset+DIM*0+YY] -= ty;
 395             f[j_coord_offset+DIM*0+ZZ] -= tz;
 396
 397             /**************************
 398              * CALCULATE INTERACTIONS *
 399              **************************/
 400
 401             r11              = rsq11*rinv11;
 402
 403             /* EWALD ELECTROSTATICS */
 404
 405             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 406             ewrt             = r11*ewtabscale;
 407             ewitab           = ewrt;
 408             eweps            = ewrt-ewitab;
 409             ewitab           = 4*ewitab;
 410             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 411             velec            = qq11*(rinv11-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 412             felec            = qq11*rinv11*(rinvsq11-felec);
 413
 414             /* Update potential sums from outer loop */
 415             velecsum        += velec;
 416
 417             fscal            = felec;
 418
 419             /* Calculate temporary vectorial force */
 420             tx               = fscal*dx11;
 421             ty               = fscal*dy11;
 422             tz               = fscal*dz11;
 423
 424             /* Update vectorial force */
 425             fix1            += tx;
 426             fiy1            += ty;
 427             fiz1            += tz;
 428             f[j_coord_offset+DIM*1+XX] -= tx;
 429             f[j_coord_offset+DIM*1+YY] -= ty;
 430             f[j_coord_offset+DIM*1+ZZ] -= tz;
 431
 432             /**************************
 433              * CALCULATE INTERACTIONS *
 434              **************************/
 435
 436             r12              = rsq12*rinv12;
 437
 438             /* EWALD ELECTROSTATICS */
 439
 440             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 441             ewrt             = r12*ewtabscale;
 442             ewitab           = ewrt;
 443             eweps            = ewrt-ewitab;
 444             ewitab           = 4*ewitab;
 445             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 446             velec            = qq12*(rinv12-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 447             felec            = qq12*rinv12*(rinvsq12-felec);
 448
 449             /* Update potential sums from outer loop */
 450             velecsum        += velec;
 451
 452             fscal            = felec;
 453
 454             /* Calculate temporary vectorial force */
 455             tx               = fscal*dx12;
 456             ty               = fscal*dy12;
 457             tz               = fscal*dz12;
 458
 459             /* Update vectorial force */
 460             fix1            += tx;
 461             fiy1            += ty;
 462             fiz1            += tz;
 463             f[j_coord_offset+DIM*2+XX] -= tx;
 464             f[j_coord_offset+DIM*2+YY] -= ty;
 465             f[j_coord_offset+DIM*2+ZZ] -= tz;
 466
 467             /**************************
 468              * CALCULATE INTERACTIONS *
 469              **************************/
 470
 471             r20              = rsq20*rinv20;
 472
 473             /* EWALD ELECTROSTATICS */
 474
 475             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 476             ewrt             = r20*ewtabscale;
 477             ewitab           = ewrt;
 478             eweps            = ewrt-ewitab;
 479             ewitab           = 4*ewitab;
 480             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 481             velec            = qq20*(rinv20-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 482             felec            = qq20*rinv20*(rinvsq20-felec);
 483
 484             /* Update potential sums from outer loop */
 485             velecsum        += velec;
 486
 487             fscal            = felec;
 488
 489             /* Calculate temporary vectorial force */
 490             tx               = fscal*dx20;
 491             ty               = fscal*dy20;
 492             tz               = fscal*dz20;
 493
 494             /* Update vectorial force */
 495             fix2            += tx;
 496             fiy2            += ty;
 497             fiz2            += tz;
 498             f[j_coord_offset+DIM*0+XX] -= tx;
 499             f[j_coord_offset+DIM*0+YY] -= ty;
 500             f[j_coord_offset+DIM*0+ZZ] -= tz;
 501
 502             /**************************
 503              * CALCULATE INTERACTIONS *
 504              **************************/
 505
 506             r21              = rsq21*rinv21;
 507
 508             /* EWALD ELECTROSTATICS */
 509
 510             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 511             ewrt             = r21*ewtabscale;
 512             ewitab           = ewrt;
 513             eweps            = ewrt-ewitab;
 514             ewitab           = 4*ewitab;
 515             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 516             velec            = qq21*(rinv21-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 517             felec            = qq21*rinv21*(rinvsq21-felec);
 518
 519             /* Update potential sums from outer loop */
 520             velecsum        += velec;
 521
 522             fscal            = felec;
 523
 524             /* Calculate temporary vectorial force */
 525             tx               = fscal*dx21;
 526             ty               = fscal*dy21;
 527             tz               = fscal*dz21;
 528
 529             /* Update vectorial force */
 530             fix2            += tx;
 531             fiy2            += ty;
 532             fiz2            += tz;
 533             f[j_coord_offset+DIM*1+XX] -= tx;
 534             f[j_coord_offset+DIM*1+YY] -= ty;
 535             f[j_coord_offset+DIM*1+ZZ] -= tz;
 536
 537             /**************************
 538              * CALCULATE INTERACTIONS *
 539              **************************/
 540
 541             r22              = rsq22*rinv22;
 542
 543             /* EWALD ELECTROSTATICS */
 544
 545             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 546             ewrt             = r22*ewtabscale;
 547             ewitab           = ewrt;
 548             eweps            = ewrt-ewitab;
 549             ewitab           = 4*ewitab;
 550             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 551             velec            = qq22*(rinv22-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 552             felec            = qq22*rinv22*(rinvsq22-felec);
 553
 554             /* Update potential sums from outer loop */
 555             velecsum        += velec;
 556
 557             fscal            = felec;
 558
 559             /* Calculate temporary vectorial force */
 560             tx               = fscal*dx22;
 561             ty               = fscal*dy22;
 562             tz               = fscal*dz22;
 563
 564             /* Update vectorial force */
 565             fix2            += tx;
 566             fiy2            += ty;
 567             fiz2            += tz;
 568             f[j_coord_offset+DIM*2+XX] -= tx;
 569             f[j_coord_offset+DIM*2+YY] -= ty;
 570             f[j_coord_offset+DIM*2+ZZ] -= tz;
 571
 572             /* Inner loop uses 360 flops */
 573         }
 574         /* End of innermost loop */
 575
 576         tx = ty = tz = 0;
 577         f[i_coord_offset+DIM*0+XX] += fix0;
 578         f[i_coord_offset+DIM*0+YY] += fiy0;
 579         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 580         tx                         += fix0;
 581         ty                         += fiy0;
 582         tz                         += fiz0;
 583         f[i_coord_offset+DIM*1+XX] += fix1;
 584         f[i_coord_offset+DIM*1+YY] += fiy1;
 585         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 586         tx                         += fix1;
 587         ty                         += fiy1;
 588         tz                         += fiz1;
 589         f[i_coord_offset+DIM*2+XX] += fix2;
 590         f[i_coord_offset+DIM*2+YY] += fiy2;
 591         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 592         tx                         += fix2;
 593         ty                         += fiy2;
 594         tz                         += fiz2;
 595         fshift[i_shift_offset+XX]  += tx;
 596         fshift[i_shift_offset+YY]  += ty;
 597         fshift[i_shift_offset+ZZ]  += tz;
 598
 599         ggid                        = gid[iidx];
 600         /* Update potential energies */
 601         kernel_data->energygrp_elec[ggid] += velecsum;
 602
 603         /* Increment number of inner iterations */
 604         inneriter                  += j_index_end - j_index_start;
 605
 606         /* Outer loop uses 31 flops */
 607     }
 608
 609     /* Increment number of outer iterations */
 610     outeriter        += nri;
 611
 612     /* Update outer/inner flops */
 613
 614     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_VF,outeriter*31 + inneriter*360);
 615 }
 616 /*
 617  * Gromacs nonbonded kernel:   nb_kernel_ElecEw_VdwNone_GeomW3W3_F_c
 618  * Electrostatics interaction: Ewald
 619  * VdW interaction:            None
 620  * Geometry:                   Water3-Water3
 621  * Calculate force/pot:        Force
 622  */
 623 void
 624 nb_kernel_ElecEw_VdwNone_GeomW3W3_F_c
 625                     (t_nblist                    * gmx_restrict       nlist,
 626                      rvec                        * gmx_restrict          xx,
 627                      rvec                        * gmx_restrict          ff,
 628                      t_forcerec                  * gmx_restrict          fr,
 629                      t_mdatoms                   * gmx_restrict     mdatoms,
 630                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 631                      t_nrnb                      * gmx_restrict        nrnb)
 632 {
 633     int              i_shift_offset,i_coord_offset,j_coord_offset;
 634     int              j_index_start,j_index_end;
 635     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 636     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 637     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 638     real             *shiftvec,*fshift,*x,*f;
 639     int              vdwioffset0;
 640     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 641     int              vdwioffset1;
 642     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 643     int              vdwioffset2;
 644     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 645     int              vdwjidx0;
 646     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 647     int              vdwjidx1;
 648     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
 649     int              vdwjidx2;
 650     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
 651     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 652     real             dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01,cexp1_01,cexp2_01;
 653     real             dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02,cexp1_02,cexp2_02;
 654     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
 655     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
 656     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
 657     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
 658     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
 659     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
 660     real             velec,felec,velecsum,facel,crf,krf,krf2;
 661     real             *charge;
 662     int              ewitab;
 663     real             ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
 664     real             *ewtab;
 665
 666     x                = xx[0];
 667     f                = ff[0];
 668
 669     nri              = nlist->nri;
 670     iinr             = nlist->iinr;
 671     jindex           = nlist->jindex;
 672     jjnr             = nlist->jjnr;
 673     shiftidx         = nlist->shift;
 674     gid              = nlist->gid;
 675     shiftvec         = fr->shift_vec[0];
 676     fshift           = fr->fshift[0];
 677     facel            = fr->epsfac;
 678     charge           = mdatoms->chargeA;
 679
 680     sh_ewald         = fr->ic->sh_ewald;
 681     ewtab            = fr->ic->tabq_coul_F;
 682     ewtabscale       = fr->ic->tabq_scale;
 683     ewtabhalfspace   = 0.5/ewtabscale;
 684
 685     /* Setup water-specific parameters */
 686     inr              = nlist->iinr[0];
 687     iq0              = facel*charge[inr+0];
 688     iq1              = facel*charge[inr+1];
 689     iq2              = facel*charge[inr+2];
 690
 691     jq0              = charge[inr+0];
 692     jq1              = charge[inr+1];
 693     jq2              = charge[inr+2];
 694     qq00             = iq0*jq0;
 695     qq01             = iq0*jq1;
 696     qq02             = iq0*jq2;
 697     qq10             = iq1*jq0;
 698     qq11             = iq1*jq1;
 699     qq12             = iq1*jq2;
 700     qq20             = iq2*jq0;
 701     qq21             = iq2*jq1;
 702     qq22             = iq2*jq2;
 703
 704     outeriter        = 0;
 705     inneriter        = 0;
 706
 707     /* Start outer loop over neighborlists */
 708     for(iidx=0; iidx<nri; iidx++)
 709     {
 710         /* Load shift vector for this list */
 711         i_shift_offset   = DIM*shiftidx[iidx];
 712         shX              = shiftvec[i_shift_offset+XX];
 713         shY              = shiftvec[i_shift_offset+YY];
 714         shZ              = shiftvec[i_shift_offset+ZZ];
 715
 716         /* Load limits for loop over neighbors */
 717         j_index_start    = jindex[iidx];
 718         j_index_end      = jindex[iidx+1];
 719
 720         /* Get outer coordinate index */
 721         inr              = iinr[iidx];
 722         i_coord_offset   = DIM*inr;
 723
 724         /* Load i particle coords and add shift vector */
 725         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 726         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 727         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 728         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 729         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 730         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 731         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 732         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 733         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 734
 735         fix0             = 0.0;
 736         fiy0             = 0.0;
 737         fiz0             = 0.0;
 738         fix1             = 0.0;
 739         fiy1             = 0.0;
 740         fiz1             = 0.0;
 741         fix2             = 0.0;
 742         fiy2             = 0.0;
 743         fiz2             = 0.0;
 744
 745         /* Start inner kernel loop */
 746         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 747         {
 748             /* Get j neighbor index, and coordinate index */
 749             jnr              = jjnr[jidx];
 750             j_coord_offset   = DIM*jnr;
 751
 752             /* load j atom coordinates */
 753             jx0              = x[j_coord_offset+DIM*0+XX];
 754             jy0              = x[j_coord_offset+DIM*0+YY];
 755             jz0              = x[j_coord_offset+DIM*0+ZZ];
 756             jx1              = x[j_coord_offset+DIM*1+XX];
 757             jy1              = x[j_coord_offset+DIM*1+YY];
 758             jz1              = x[j_coord_offset+DIM*1+ZZ];
 759             jx2              = x[j_coord_offset+DIM*2+XX];
 760             jy2              = x[j_coord_offset+DIM*2+YY];
 761             jz2              = x[j_coord_offset+DIM*2+ZZ];
 762
 763             /* Calculate displacement vector */
 764             dx00             = ix0 - jx0;
 765             dy00             = iy0 - jy0;
 766             dz00             = iz0 - jz0;
 767             dx01             = ix0 - jx1;
 768             dy01             = iy0 - jy1;
 769             dz01             = iz0 - jz1;
 770             dx02             = ix0 - jx2;
 771             dy02             = iy0 - jy2;
 772             dz02             = iz0 - jz2;
 773             dx10             = ix1 - jx0;
 774             dy10             = iy1 - jy0;
 775             dz10             = iz1 - jz0;
 776             dx11             = ix1 - jx1;
 777             dy11             = iy1 - jy1;
 778             dz11             = iz1 - jz1;
 779             dx12             = ix1 - jx2;
 780             dy12             = iy1 - jy2;
 781             dz12             = iz1 - jz2;
 782             dx20             = ix2 - jx0;
 783             dy20             = iy2 - jy0;
 784             dz20             = iz2 - jz0;
 785             dx21             = ix2 - jx1;
 786             dy21             = iy2 - jy1;
 787             dz21             = iz2 - jz1;
 788             dx22             = ix2 - jx2;
 789             dy22             = iy2 - jy2;
 790             dz22             = iz2 - jz2;
 791
 792             /* Calculate squared distance and things based on it */
 793             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 794             rsq01            = dx01*dx01+dy01*dy01+dz01*dz01;
 795             rsq02            = dx02*dx02+dy02*dy02+dz02*dz02;
 796             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 797             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 798             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 799             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 800             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 801             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 802
 803             rinv00           = gmx_invsqrt(rsq00);
 804             rinv01           = gmx_invsqrt(rsq01);
 805             rinv02           = gmx_invsqrt(rsq02);
 806             rinv10           = gmx_invsqrt(rsq10);
 807             rinv11           = gmx_invsqrt(rsq11);
 808             rinv12           = gmx_invsqrt(rsq12);
 809             rinv20           = gmx_invsqrt(rsq20);
 810             rinv21           = gmx_invsqrt(rsq21);
 811             rinv22           = gmx_invsqrt(rsq22);
 812
 813             rinvsq00         = rinv00*rinv00;
 814             rinvsq01         = rinv01*rinv01;
 815             rinvsq02         = rinv02*rinv02;
 816             rinvsq10         = rinv10*rinv10;
 817             rinvsq11         = rinv11*rinv11;
 818             rinvsq12         = rinv12*rinv12;
 819             rinvsq20         = rinv20*rinv20;
 820             rinvsq21         = rinv21*rinv21;
 821             rinvsq22         = rinv22*rinv22;
 822
 823             /**************************
 824              * CALCULATE INTERACTIONS *
 825              **************************/
 826
 827             r00              = rsq00*rinv00;
 828
 829             /* EWALD ELECTROSTATICS */
 830
 831             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 832             ewrt             = r00*ewtabscale;
 833             ewitab           = ewrt;
 834             eweps            = ewrt-ewitab;
 835             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 836             felec            = qq00*rinv00*(rinvsq00-felec);
 837
 838             fscal            = felec;
 839
 840             /* Calculate temporary vectorial force */
 841             tx               = fscal*dx00;
 842             ty               = fscal*dy00;
 843             tz               = fscal*dz00;
 844
 845             /* Update vectorial force */
 846             fix0            += tx;
 847             fiy0            += ty;
 848             fiz0            += tz;
 849             f[j_coord_offset+DIM*0+XX] -= tx;
 850             f[j_coord_offset+DIM*0+YY] -= ty;
 851             f[j_coord_offset+DIM*0+ZZ] -= tz;
 852
 853             /**************************
 854              * CALCULATE INTERACTIONS *
 855              **************************/
 856
 857             r01              = rsq01*rinv01;
 858
 859             /* EWALD ELECTROSTATICS */
 860
 861             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 862             ewrt             = r01*ewtabscale;
 863             ewitab           = ewrt;
 864             eweps            = ewrt-ewitab;
 865             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 866             felec            = qq01*rinv01*(rinvsq01-felec);
 867
 868             fscal            = felec;
 869
 870             /* Calculate temporary vectorial force */
 871             tx               = fscal*dx01;
 872             ty               = fscal*dy01;
 873             tz               = fscal*dz01;
 874
 875             /* Update vectorial force */
 876             fix0            += tx;
 877             fiy0            += ty;
 878             fiz0            += tz;
 879             f[j_coord_offset+DIM*1+XX] -= tx;
 880             f[j_coord_offset+DIM*1+YY] -= ty;
 881             f[j_coord_offset+DIM*1+ZZ] -= tz;
 882
 883             /**************************
 884              * CALCULATE INTERACTIONS *
 885              **************************/
 886
 887             r02              = rsq02*rinv02;
 888
 889             /* EWALD ELECTROSTATICS */
 890
 891             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 892             ewrt             = r02*ewtabscale;
 893             ewitab           = ewrt;
 894             eweps            = ewrt-ewitab;
 895             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 896             felec            = qq02*rinv02*(rinvsq02-felec);
 897
 898             fscal            = felec;
 899
 900             /* Calculate temporary vectorial force */
 901             tx               = fscal*dx02;
 902             ty               = fscal*dy02;
 903             tz               = fscal*dz02;
 904
 905             /* Update vectorial force */
 906             fix0            += tx;
 907             fiy0            += ty;
 908             fiz0            += tz;
 909             f[j_coord_offset+DIM*2+XX] -= tx;
 910             f[j_coord_offset+DIM*2+YY] -= ty;
 911             f[j_coord_offset+DIM*2+ZZ] -= tz;
 912
 913             /**************************
 914              * CALCULATE INTERACTIONS *
 915              **************************/
 916
 917             r10              = rsq10*rinv10;
 918
 919             /* EWALD ELECTROSTATICS */
 920
 921             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 922             ewrt             = r10*ewtabscale;
 923             ewitab           = ewrt;
 924             eweps            = ewrt-ewitab;
 925             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 926             felec            = qq10*rinv10*(rinvsq10-felec);
 927
 928             fscal            = felec;
 929
 930             /* Calculate temporary vectorial force */
 931             tx               = fscal*dx10;
 932             ty               = fscal*dy10;
 933             tz               = fscal*dz10;
 934
 935             /* Update vectorial force */
 936             fix1            += tx;
 937             fiy1            += ty;
 938             fiz1            += tz;
 939             f[j_coord_offset+DIM*0+XX] -= tx;
 940             f[j_coord_offset+DIM*0+YY] -= ty;
 941             f[j_coord_offset+DIM*0+ZZ] -= tz;
 942
 943             /**************************
 944              * CALCULATE INTERACTIONS *
 945              **************************/
 946
 947             r11              = rsq11*rinv11;
 948
 949             /* EWALD ELECTROSTATICS */
 950
 951             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 952             ewrt             = r11*ewtabscale;
 953             ewitab           = ewrt;
 954             eweps            = ewrt-ewitab;
 955             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 956             felec            = qq11*rinv11*(rinvsq11-felec);
 957
 958             fscal            = felec;
 959
 960             /* Calculate temporary vectorial force */
 961             tx               = fscal*dx11;
 962             ty               = fscal*dy11;
 963             tz               = fscal*dz11;
 964
 965             /* Update vectorial force */
 966             fix1            += tx;
 967             fiy1            += ty;
 968             fiz1            += tz;
 969             f[j_coord_offset+DIM*1+XX] -= tx;
 970             f[j_coord_offset+DIM*1+YY] -= ty;
 971             f[j_coord_offset+DIM*1+ZZ] -= tz;
 972
 973             /**************************
 974              * CALCULATE INTERACTIONS *
 975              **************************/
 976
 977             r12              = rsq12*rinv12;
 978
 979             /* EWALD ELECTROSTATICS */
 980
 981             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 982             ewrt             = r12*ewtabscale;
 983             ewitab           = ewrt;
 984             eweps            = ewrt-ewitab;
 985             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 986             felec            = qq12*rinv12*(rinvsq12-felec);
 987
 988             fscal            = felec;
 989
 990             /* Calculate temporary vectorial force */
 991             tx               = fscal*dx12;
 992             ty               = fscal*dy12;
 993             tz               = fscal*dz12;
 994
 995             /* Update vectorial force */
 996             fix1            += tx;
 997             fiy1            += ty;
 998             fiz1            += tz;
 999             f[j_coord_offset+DIM*2+XX] -= tx;
1000             f[j_coord_offset+DIM*2+YY] -= ty;
1001             f[j_coord_offset+DIM*2+ZZ] -= tz;
1002
1003             /**************************
1004              * CALCULATE INTERACTIONS *
1005              **************************/
1006
1007             r20              = rsq20*rinv20;
1008
1009             /* EWALD ELECTROSTATICS */
1010
1011             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1012             ewrt             = r20*ewtabscale;
1013             ewitab           = ewrt;
1014             eweps            = ewrt-ewitab;
1015             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1016             felec            = qq20*rinv20*(rinvsq20-felec);
1017
1018             fscal            = felec;
1019
1020             /* Calculate temporary vectorial force */
1021             tx               = fscal*dx20;
1022             ty               = fscal*dy20;
1023             tz               = fscal*dz20;
1024
1025             /* Update vectorial force */
1026             fix2            += tx;
1027             fiy2            += ty;
1028             fiz2            += tz;
1029             f[j_coord_offset+DIM*0+XX] -= tx;
1030             f[j_coord_offset+DIM*0+YY] -= ty;
1031             f[j_coord_offset+DIM*0+ZZ] -= tz;
1032
1033             /**************************
1034              * CALCULATE INTERACTIONS *
1035              **************************/
1036
1037             r21              = rsq21*rinv21;
1038
1039             /* EWALD ELECTROSTATICS */
1040
1041             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1042             ewrt             = r21*ewtabscale;
1043             ewitab           = ewrt;
1044             eweps            = ewrt-ewitab;
1045             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1046             felec            = qq21*rinv21*(rinvsq21-felec);
1047
1048             fscal            = felec;
1049
1050             /* Calculate temporary vectorial force */
1051             tx               = fscal*dx21;
1052             ty               = fscal*dy21;
1053             tz               = fscal*dz21;
1054
1055             /* Update vectorial force */
1056             fix2            += tx;
1057             fiy2            += ty;
1058             fiz2            += tz;
1059             f[j_coord_offset+DIM*1+XX] -= tx;
1060             f[j_coord_offset+DIM*1+YY] -= ty;
1061             f[j_coord_offset+DIM*1+ZZ] -= tz;
1062
1063             /**************************
1064              * CALCULATE INTERACTIONS *
1065              **************************/
1066
1067             r22              = rsq22*rinv22;
1068
1069             /* EWALD ELECTROSTATICS */
1070
1071             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1072             ewrt             = r22*ewtabscale;
1073             ewitab           = ewrt;
1074             eweps            = ewrt-ewitab;
1075             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1076             felec            = qq22*rinv22*(rinvsq22-felec);
1077
1078             fscal            = felec;
1079
1080             /* Calculate temporary vectorial force */
1081             tx               = fscal*dx22;
1082             ty               = fscal*dy22;
1083             tz               = fscal*dz22;
1084
1085             /* Update vectorial force */
1086             fix2            += tx;
1087             fiy2            += ty;
1088             fiz2            += tz;
1089             f[j_coord_offset+DIM*2+XX] -= tx;
1090             f[j_coord_offset+DIM*2+YY] -= ty;
1091             f[j_coord_offset+DIM*2+ZZ] -= tz;
1092
1093             /* Inner loop uses 297 flops */
1094         }
1095         /* End of innermost loop */
1096
1097         tx = ty = tz = 0;
1098         f[i_coord_offset+DIM*0+XX] += fix0;
1099         f[i_coord_offset+DIM*0+YY] += fiy0;
1100         f[i_coord_offset+DIM*0+ZZ] += fiz0;
1101         tx                         += fix0;
1102         ty                         += fiy0;
1103         tz                         += fiz0;
1104         f[i_coord_offset+DIM*1+XX] += fix1;
1105         f[i_coord_offset+DIM*1+YY] += fiy1;
1106         f[i_coord_offset+DIM*1+ZZ] += fiz1;
1107         tx                         += fix1;
1108         ty                         += fiy1;
1109         tz                         += fiz1;
1110         f[i_coord_offset+DIM*2+XX] += fix2;
1111         f[i_coord_offset+DIM*2+YY] += fiy2;
1112         f[i_coord_offset+DIM*2+ZZ] += fiz2;
1113         tx                         += fix2;
1114         ty                         += fiy2;
1115         tz                         += fiz2;
1116         fshift[i_shift_offset+XX]  += tx;
1117         fshift[i_shift_offset+YY]  += ty;
1118         fshift[i_shift_offset+ZZ]  += tz;
1119
1120         /* Increment number of inner iterations */
1121         inneriter                  += j_index_end - j_index_start;
1122
1123         /* Outer loop uses 30 flops */
1124     }
1125
1126     /* Increment number of outer iterations */
1127     outeriter        += nri;
1128
1129     /* Update outer/inner flops */
1130
1131     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_F,outeriter*30 + inneriter*297);
1132 }