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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  35 /*
  36  * Note: this file was generated by the GROMACS c kernel generator.
  37  */
  38 #include "gmxpre.h"
  39
  40 #include "config.h"
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "gromacs/legacyheaders/types/simple.h"
  46 #include "gromacs/math/vec.h"
  47 #include "gromacs/legacyheaders/nrnb.h"
  48
  49 /*
  50  * Gromacs nonbonded kernel:   nb_kernel_ElecEw_VdwNone_GeomW3W3_VF_c
  51  * Electrostatics interaction: Ewald
  52  * VdW interaction:            None
  53  * Geometry:                   Water3-Water3
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecEw_VdwNone_GeomW3W3_VF_c
  58                     (t_nblist                    * gmx_restrict       nlist,
  59                      rvec                        * gmx_restrict          xx,
  60                      rvec                        * gmx_restrict          ff,
  61                      t_forcerec                  * gmx_restrict          fr,
  62                      t_mdatoms                   * gmx_restrict     mdatoms,
  63                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  64                      t_nrnb                      * gmx_restrict        nrnb)
  65 {
  66     int              i_shift_offset,i_coord_offset,j_coord_offset;
  67     int              j_index_start,j_index_end;
  68     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
  69     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
  70     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  71     real             *shiftvec,*fshift,*x,*f;
  72     int              vdwioffset0;
  73     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  74     int              vdwioffset1;
  75     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  76     int              vdwioffset2;
  77     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  78     int              vdwjidx0;
  79     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  80     int              vdwjidx1;
  81     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  82     int              vdwjidx2;
  83     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  84     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
  85     real             dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01,cexp1_01,cexp2_01;
  86     real             dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02,cexp1_02,cexp2_02;
  87     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
  88     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
  89     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
  90     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
  91     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
  92     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
  93     real             velec,felec,velecsum,facel,crf,krf,krf2;
  94     real             *charge;
  95     int              ewitab;
  96     real             ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
  97     real             *ewtab;
  98
  99     x                = xx[0];
 100     f                = ff[0];
 101
 102     nri              = nlist->nri;
 103     iinr             = nlist->iinr;
 104     jindex           = nlist->jindex;
 105     jjnr             = nlist->jjnr;
 106     shiftidx         = nlist->shift;
 107     gid              = nlist->gid;
 108     shiftvec         = fr->shift_vec[0];
 109     fshift           = fr->fshift[0];
 110     facel            = fr->epsfac;
 111     charge           = mdatoms->chargeA;
 112
 113     sh_ewald         = fr->ic->sh_ewald;
 114     ewtab            = fr->ic->tabq_coul_FDV0;
 115     ewtabscale       = fr->ic->tabq_scale;
 116     ewtabhalfspace   = 0.5/ewtabscale;
 117
 118     /* Setup water-specific parameters */
 119     inr              = nlist->iinr[0];
 120     iq0              = facel*charge[inr+0];
 121     iq1              = facel*charge[inr+1];
 122     iq2              = facel*charge[inr+2];
 123
 124     jq0              = charge[inr+0];
 125     jq1              = charge[inr+1];
 126     jq2              = charge[inr+2];
 127     qq00             = iq0*jq0;
 128     qq01             = iq0*jq1;
 129     qq02             = iq0*jq2;
 130     qq10             = iq1*jq0;
 131     qq11             = iq1*jq1;
 132     qq12             = iq1*jq2;
 133     qq20             = iq2*jq0;
 134     qq21             = iq2*jq1;
 135     qq22             = iq2*jq2;
 136
 137     outeriter        = 0;
 138     inneriter        = 0;
 139
 140     /* Start outer loop over neighborlists */
 141     for(iidx=0; iidx<nri; iidx++)
 142     {
 143         /* Load shift vector for this list */
 144         i_shift_offset   = DIM*shiftidx[iidx];
 145         shX              = shiftvec[i_shift_offset+XX];
 146         shY              = shiftvec[i_shift_offset+YY];
 147         shZ              = shiftvec[i_shift_offset+ZZ];
 148
 149         /* Load limits for loop over neighbors */
 150         j_index_start    = jindex[iidx];
 151         j_index_end      = jindex[iidx+1];
 152
 153         /* Get outer coordinate index */
 154         inr              = iinr[iidx];
 155         i_coord_offset   = DIM*inr;
 156
 157         /* Load i particle coords and add shift vector */
 158         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 159         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 160         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 161         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 162         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 163         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 164         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 165         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 166         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 167
 168         fix0             = 0.0;
 169         fiy0             = 0.0;
 170         fiz0             = 0.0;
 171         fix1             = 0.0;
 172         fiy1             = 0.0;
 173         fiz1             = 0.0;
 174         fix2             = 0.0;
 175         fiy2             = 0.0;
 176         fiz2             = 0.0;
 177
 178         /* Reset potential sums */
 179         velecsum         = 0.0;
 180
 181         /* Start inner kernel loop */
 182         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 183         {
 184             /* Get j neighbor index, and coordinate index */
 185             jnr              = jjnr[jidx];
 186             j_coord_offset   = DIM*jnr;
 187
 188             /* load j atom coordinates */
 189             jx0              = x[j_coord_offset+DIM*0+XX];
 190             jy0              = x[j_coord_offset+DIM*0+YY];
 191             jz0              = x[j_coord_offset+DIM*0+ZZ];
 192             jx1              = x[j_coord_offset+DIM*1+XX];
 193             jy1              = x[j_coord_offset+DIM*1+YY];
 194             jz1              = x[j_coord_offset+DIM*1+ZZ];
 195             jx2              = x[j_coord_offset+DIM*2+XX];
 196             jy2              = x[j_coord_offset+DIM*2+YY];
 197             jz2              = x[j_coord_offset+DIM*2+ZZ];
 198
 199             /* Calculate displacement vector */
 200             dx00             = ix0 - jx0;
 201             dy00             = iy0 - jy0;
 202             dz00             = iz0 - jz0;
 203             dx01             = ix0 - jx1;
 204             dy01             = iy0 - jy1;
 205             dz01             = iz0 - jz1;
 206             dx02             = ix0 - jx2;
 207             dy02             = iy0 - jy2;
 208             dz02             = iz0 - jz2;
 209             dx10             = ix1 - jx0;
 210             dy10             = iy1 - jy0;
 211             dz10             = iz1 - jz0;
 212             dx11             = ix1 - jx1;
 213             dy11             = iy1 - jy1;
 214             dz11             = iz1 - jz1;
 215             dx12             = ix1 - jx2;
 216             dy12             = iy1 - jy2;
 217             dz12             = iz1 - jz2;
 218             dx20             = ix2 - jx0;
 219             dy20             = iy2 - jy0;
 220             dz20             = iz2 - jz0;
 221             dx21             = ix2 - jx1;
 222             dy21             = iy2 - jy1;
 223             dz21             = iz2 - jz1;
 224             dx22             = ix2 - jx2;
 225             dy22             = iy2 - jy2;
 226             dz22             = iz2 - jz2;
 227
 228             /* Calculate squared distance and things based on it */
 229             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 230             rsq01            = dx01*dx01+dy01*dy01+dz01*dz01;
 231             rsq02            = dx02*dx02+dy02*dy02+dz02*dz02;
 232             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 233             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 234             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 235             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 236             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 237             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 238
 239             rinv00           = gmx_invsqrt(rsq00);
 240             rinv01           = gmx_invsqrt(rsq01);
 241             rinv02           = gmx_invsqrt(rsq02);
 242             rinv10           = gmx_invsqrt(rsq10);
 243             rinv11           = gmx_invsqrt(rsq11);
 244             rinv12           = gmx_invsqrt(rsq12);
 245             rinv20           = gmx_invsqrt(rsq20);
 246             rinv21           = gmx_invsqrt(rsq21);
 247             rinv22           = gmx_invsqrt(rsq22);
 248
 249             rinvsq00         = rinv00*rinv00;
 250             rinvsq01         = rinv01*rinv01;
 251             rinvsq02         = rinv02*rinv02;
 252             rinvsq10         = rinv10*rinv10;
 253             rinvsq11         = rinv11*rinv11;
 254             rinvsq12         = rinv12*rinv12;
 255             rinvsq20         = rinv20*rinv20;
 256             rinvsq21         = rinv21*rinv21;
 257             rinvsq22         = rinv22*rinv22;
 258
 259             /**************************
 260              * CALCULATE INTERACTIONS *
 261              **************************/
 262
 263             r00              = rsq00*rinv00;
 264
 265             /* EWALD ELECTROSTATICS */
 266
 267             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 268             ewrt             = r00*ewtabscale;
 269             ewitab           = ewrt;
 270             eweps            = ewrt-ewitab;
 271             ewitab           = 4*ewitab;
 272             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 273             velec            = qq00*(rinv00-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 274             felec            = qq00*rinv00*(rinvsq00-felec);
 275
 276             /* Update potential sums from outer loop */
 277             velecsum        += velec;
 278
 279             fscal            = felec;
 280
 281             /* Calculate temporary vectorial force */
 282             tx               = fscal*dx00;
 283             ty               = fscal*dy00;
 284             tz               = fscal*dz00;
 285
 286             /* Update vectorial force */
 287             fix0            += tx;
 288             fiy0            += ty;
 289             fiz0            += tz;
 290             f[j_coord_offset+DIM*0+XX] -= tx;
 291             f[j_coord_offset+DIM*0+YY] -= ty;
 292             f[j_coord_offset+DIM*0+ZZ] -= tz;
 293
 294             /**************************
 295              * CALCULATE INTERACTIONS *
 296              **************************/
 297
 298             r01              = rsq01*rinv01;
 299
 300             /* EWALD ELECTROSTATICS */
 301
 302             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 303             ewrt             = r01*ewtabscale;
 304             ewitab           = ewrt;
 305             eweps            = ewrt-ewitab;
 306             ewitab           = 4*ewitab;
 307             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 308             velec            = qq01*(rinv01-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 309             felec            = qq01*rinv01*(rinvsq01-felec);
 310
 311             /* Update potential sums from outer loop */
 312             velecsum        += velec;
 313
 314             fscal            = felec;
 315
 316             /* Calculate temporary vectorial force */
 317             tx               = fscal*dx01;
 318             ty               = fscal*dy01;
 319             tz               = fscal*dz01;
 320
 321             /* Update vectorial force */
 322             fix0            += tx;
 323             fiy0            += ty;
 324             fiz0            += tz;
 325             f[j_coord_offset+DIM*1+XX] -= tx;
 326             f[j_coord_offset+DIM*1+YY] -= ty;
 327             f[j_coord_offset+DIM*1+ZZ] -= tz;
 328
 329             /**************************
 330              * CALCULATE INTERACTIONS *
 331              **************************/
 332
 333             r02              = rsq02*rinv02;
 334
 335             /* EWALD ELECTROSTATICS */
 336
 337             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 338             ewrt             = r02*ewtabscale;
 339             ewitab           = ewrt;
 340             eweps            = ewrt-ewitab;
 341             ewitab           = 4*ewitab;
 342             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 343             velec            = qq02*(rinv02-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 344             felec            = qq02*rinv02*(rinvsq02-felec);
 345
 346             /* Update potential sums from outer loop */
 347             velecsum        += velec;
 348
 349             fscal            = felec;
 350
 351             /* Calculate temporary vectorial force */
 352             tx               = fscal*dx02;
 353             ty               = fscal*dy02;
 354             tz               = fscal*dz02;
 355
 356             /* Update vectorial force */
 357             fix0            += tx;
 358             fiy0            += ty;
 359             fiz0            += tz;
 360             f[j_coord_offset+DIM*2+XX] -= tx;
 361             f[j_coord_offset+DIM*2+YY] -= ty;
 362             f[j_coord_offset+DIM*2+ZZ] -= tz;
 363
 364             /**************************
 365              * CALCULATE INTERACTIONS *
 366              **************************/
 367
 368             r10              = rsq10*rinv10;
 369
 370             /* EWALD ELECTROSTATICS */
 371
 372             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 373             ewrt             = r10*ewtabscale;
 374             ewitab           = ewrt;
 375             eweps            = ewrt-ewitab;
 376             ewitab           = 4*ewitab;
 377             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 378             velec            = qq10*(rinv10-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 379             felec            = qq10*rinv10*(rinvsq10-felec);
 380
 381             /* Update potential sums from outer loop */
 382             velecsum        += velec;
 383
 384             fscal            = felec;
 385
 386             /* Calculate temporary vectorial force */
 387             tx               = fscal*dx10;
 388             ty               = fscal*dy10;
 389             tz               = fscal*dz10;
 390
 391             /* Update vectorial force */
 392             fix1            += tx;
 393             fiy1            += ty;
 394             fiz1            += tz;
 395             f[j_coord_offset+DIM*0+XX] -= tx;
 396             f[j_coord_offset+DIM*0+YY] -= ty;
 397             f[j_coord_offset+DIM*0+ZZ] -= tz;
 398
 399             /**************************
 400              * CALCULATE INTERACTIONS *
 401              **************************/
 402
 403             r11              = rsq11*rinv11;
 404
 405             /* EWALD ELECTROSTATICS */
 406
 407             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 408             ewrt             = r11*ewtabscale;
 409             ewitab           = ewrt;
 410             eweps            = ewrt-ewitab;
 411             ewitab           = 4*ewitab;
 412             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 413             velec            = qq11*(rinv11-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 414             felec            = qq11*rinv11*(rinvsq11-felec);
 415
 416             /* Update potential sums from outer loop */
 417             velecsum        += velec;
 418
 419             fscal            = felec;
 420
 421             /* Calculate temporary vectorial force */
 422             tx               = fscal*dx11;
 423             ty               = fscal*dy11;
 424             tz               = fscal*dz11;
 425
 426             /* Update vectorial force */
 427             fix1            += tx;
 428             fiy1            += ty;
 429             fiz1            += tz;
 430             f[j_coord_offset+DIM*1+XX] -= tx;
 431             f[j_coord_offset+DIM*1+YY] -= ty;
 432             f[j_coord_offset+DIM*1+ZZ] -= tz;
 433
 434             /**************************
 435              * CALCULATE INTERACTIONS *
 436              **************************/
 437
 438             r12              = rsq12*rinv12;
 439
 440             /* EWALD ELECTROSTATICS */
 441
 442             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 443             ewrt             = r12*ewtabscale;
 444             ewitab           = ewrt;
 445             eweps            = ewrt-ewitab;
 446             ewitab           = 4*ewitab;
 447             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 448             velec            = qq12*(rinv12-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 449             felec            = qq12*rinv12*(rinvsq12-felec);
 450
 451             /* Update potential sums from outer loop */
 452             velecsum        += velec;
 453
 454             fscal            = felec;
 455
 456             /* Calculate temporary vectorial force */
 457             tx               = fscal*dx12;
 458             ty               = fscal*dy12;
 459             tz               = fscal*dz12;
 460
 461             /* Update vectorial force */
 462             fix1            += tx;
 463             fiy1            += ty;
 464             fiz1            += tz;
 465             f[j_coord_offset+DIM*2+XX] -= tx;
 466             f[j_coord_offset+DIM*2+YY] -= ty;
 467             f[j_coord_offset+DIM*2+ZZ] -= tz;
 468
 469             /**************************
 470              * CALCULATE INTERACTIONS *
 471              **************************/
 472
 473             r20              = rsq20*rinv20;
 474
 475             /* EWALD ELECTROSTATICS */
 476
 477             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 478             ewrt             = r20*ewtabscale;
 479             ewitab           = ewrt;
 480             eweps            = ewrt-ewitab;
 481             ewitab           = 4*ewitab;
 482             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 483             velec            = qq20*(rinv20-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 484             felec            = qq20*rinv20*(rinvsq20-felec);
 485
 486             /* Update potential sums from outer loop */
 487             velecsum        += velec;
 488
 489             fscal            = felec;
 490
 491             /* Calculate temporary vectorial force */
 492             tx               = fscal*dx20;
 493             ty               = fscal*dy20;
 494             tz               = fscal*dz20;
 495
 496             /* Update vectorial force */
 497             fix2            += tx;
 498             fiy2            += ty;
 499             fiz2            += tz;
 500             f[j_coord_offset+DIM*0+XX] -= tx;
 501             f[j_coord_offset+DIM*0+YY] -= ty;
 502             f[j_coord_offset+DIM*0+ZZ] -= tz;
 503
 504             /**************************
 505              * CALCULATE INTERACTIONS *
 506              **************************/
 507
 508             r21              = rsq21*rinv21;
 509
 510             /* EWALD ELECTROSTATICS */
 511
 512             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 513             ewrt             = r21*ewtabscale;
 514             ewitab           = ewrt;
 515             eweps            = ewrt-ewitab;
 516             ewitab           = 4*ewitab;
 517             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 518             velec            = qq21*(rinv21-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 519             felec            = qq21*rinv21*(rinvsq21-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*dx21;
 528             ty               = fscal*dy21;
 529             tz               = fscal*dz21;
 530
 531             /* Update vectorial force */
 532             fix2            += tx;
 533             fiy2            += ty;
 534             fiz2            += tz;
 535             f[j_coord_offset+DIM*1+XX] -= tx;
 536             f[j_coord_offset+DIM*1+YY] -= ty;
 537             f[j_coord_offset+DIM*1+ZZ] -= tz;
 538
 539             /**************************
 540              * CALCULATE INTERACTIONS *
 541              **************************/
 542
 543             r22              = rsq22*rinv22;
 544
 545             /* EWALD ELECTROSTATICS */
 546
 547             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 548             ewrt             = r22*ewtabscale;
 549             ewitab           = ewrt;
 550             eweps            = ewrt-ewitab;
 551             ewitab           = 4*ewitab;
 552             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 553             velec            = qq22*(rinv22-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 554             felec            = qq22*rinv22*(rinvsq22-felec);
 555
 556             /* Update potential sums from outer loop */
 557             velecsum        += velec;
 558
 559             fscal            = felec;
 560
 561             /* Calculate temporary vectorial force */
 562             tx               = fscal*dx22;
 563             ty               = fscal*dy22;
 564             tz               = fscal*dz22;
 565
 566             /* Update vectorial force */
 567             fix2            += tx;
 568             fiy2            += ty;
 569             fiz2            += tz;
 570             f[j_coord_offset+DIM*2+XX] -= tx;
 571             f[j_coord_offset+DIM*2+YY] -= ty;
 572             f[j_coord_offset+DIM*2+ZZ] -= tz;
 573
 574             /* Inner loop uses 360 flops */
 575         }
 576         /* End of innermost loop */
 577
 578         tx = ty = tz = 0;
 579         f[i_coord_offset+DIM*0+XX] += fix0;
 580         f[i_coord_offset+DIM*0+YY] += fiy0;
 581         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 582         tx                         += fix0;
 583         ty                         += fiy0;
 584         tz                         += fiz0;
 585         f[i_coord_offset+DIM*1+XX] += fix1;
 586         f[i_coord_offset+DIM*1+YY] += fiy1;
 587         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 588         tx                         += fix1;
 589         ty                         += fiy1;
 590         tz                         += fiz1;
 591         f[i_coord_offset+DIM*2+XX] += fix2;
 592         f[i_coord_offset+DIM*2+YY] += fiy2;
 593         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 594         tx                         += fix2;
 595         ty                         += fiy2;
 596         tz                         += fiz2;
 597         fshift[i_shift_offset+XX]  += tx;
 598         fshift[i_shift_offset+YY]  += ty;
 599         fshift[i_shift_offset+ZZ]  += tz;
 600
 601         ggid                        = gid[iidx];
 602         /* Update potential energies */
 603         kernel_data->energygrp_elec[ggid] += velecsum;
 604
 605         /* Increment number of inner iterations */
 606         inneriter                  += j_index_end - j_index_start;
 607
 608         /* Outer loop uses 31 flops */
 609     }
 610
 611     /* Increment number of outer iterations */
 612     outeriter        += nri;
 613
 614     /* Update outer/inner flops */
 615
 616     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_VF,outeriter*31 + inneriter*360);
 617 }
 618 /*
 619  * Gromacs nonbonded kernel:   nb_kernel_ElecEw_VdwNone_GeomW3W3_F_c
 620  * Electrostatics interaction: Ewald
 621  * VdW interaction:            None
 622  * Geometry:                   Water3-Water3
 623  * Calculate force/pot:        Force
 624  */
 625 void
 626 nb_kernel_ElecEw_VdwNone_GeomW3W3_F_c
 627                     (t_nblist                    * gmx_restrict       nlist,
 628                      rvec                        * gmx_restrict          xx,
 629                      rvec                        * gmx_restrict          ff,
 630                      t_forcerec                  * gmx_restrict          fr,
 631                      t_mdatoms                   * gmx_restrict     mdatoms,
 632                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 633                      t_nrnb                      * gmx_restrict        nrnb)
 634 {
 635     int              i_shift_offset,i_coord_offset,j_coord_offset;
 636     int              j_index_start,j_index_end;
 637     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 638     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 639     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 640     real             *shiftvec,*fshift,*x,*f;
 641     int              vdwioffset0;
 642     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 643     int              vdwioffset1;
 644     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 645     int              vdwioffset2;
 646     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 647     int              vdwjidx0;
 648     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 649     int              vdwjidx1;
 650     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
 651     int              vdwjidx2;
 652     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
 653     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 654     real             dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01,cexp1_01,cexp2_01;
 655     real             dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02,cexp1_02,cexp2_02;
 656     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
 657     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
 658     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
 659     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
 660     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
 661     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
 662     real             velec,felec,velecsum,facel,crf,krf,krf2;
 663     real             *charge;
 664     int              ewitab;
 665     real             ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
 666     real             *ewtab;
 667
 668     x                = xx[0];
 669     f                = ff[0];
 670
 671     nri              = nlist->nri;
 672     iinr             = nlist->iinr;
 673     jindex           = nlist->jindex;
 674     jjnr             = nlist->jjnr;
 675     shiftidx         = nlist->shift;
 676     gid              = nlist->gid;
 677     shiftvec         = fr->shift_vec[0];
 678     fshift           = fr->fshift[0];
 679     facel            = fr->epsfac;
 680     charge           = mdatoms->chargeA;
 681
 682     sh_ewald         = fr->ic->sh_ewald;
 683     ewtab            = fr->ic->tabq_coul_F;
 684     ewtabscale       = fr->ic->tabq_scale;
 685     ewtabhalfspace   = 0.5/ewtabscale;
 686
 687     /* Setup water-specific parameters */
 688     inr              = nlist->iinr[0];
 689     iq0              = facel*charge[inr+0];
 690     iq1              = facel*charge[inr+1];
 691     iq2              = facel*charge[inr+2];
 692
 693     jq0              = charge[inr+0];
 694     jq1              = charge[inr+1];
 695     jq2              = charge[inr+2];
 696     qq00             = iq0*jq0;
 697     qq01             = iq0*jq1;
 698     qq02             = iq0*jq2;
 699     qq10             = iq1*jq0;
 700     qq11             = iq1*jq1;
 701     qq12             = iq1*jq2;
 702     qq20             = iq2*jq0;
 703     qq21             = iq2*jq1;
 704     qq22             = iq2*jq2;
 705
 706     outeriter        = 0;
 707     inneriter        = 0;
 708
 709     /* Start outer loop over neighborlists */
 710     for(iidx=0; iidx<nri; iidx++)
 711     {
 712         /* Load shift vector for this list */
 713         i_shift_offset   = DIM*shiftidx[iidx];
 714         shX              = shiftvec[i_shift_offset+XX];
 715         shY              = shiftvec[i_shift_offset+YY];
 716         shZ              = shiftvec[i_shift_offset+ZZ];
 717
 718         /* Load limits for loop over neighbors */
 719         j_index_start    = jindex[iidx];
 720         j_index_end      = jindex[iidx+1];
 721
 722         /* Get outer coordinate index */
 723         inr              = iinr[iidx];
 724         i_coord_offset   = DIM*inr;
 725
 726         /* Load i particle coords and add shift vector */
 727         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 728         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 729         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 730         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 731         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 732         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 733         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 734         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 735         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 736
 737         fix0             = 0.0;
 738         fiy0             = 0.0;
 739         fiz0             = 0.0;
 740         fix1             = 0.0;
 741         fiy1             = 0.0;
 742         fiz1             = 0.0;
 743         fix2             = 0.0;
 744         fiy2             = 0.0;
 745         fiz2             = 0.0;
 746
 747         /* Start inner kernel loop */
 748         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 749         {
 750             /* Get j neighbor index, and coordinate index */
 751             jnr              = jjnr[jidx];
 752             j_coord_offset   = DIM*jnr;
 753
 754             /* load j atom coordinates */
 755             jx0              = x[j_coord_offset+DIM*0+XX];
 756             jy0              = x[j_coord_offset+DIM*0+YY];
 757             jz0              = x[j_coord_offset+DIM*0+ZZ];
 758             jx1              = x[j_coord_offset+DIM*1+XX];
 759             jy1              = x[j_coord_offset+DIM*1+YY];
 760             jz1              = x[j_coord_offset+DIM*1+ZZ];
 761             jx2              = x[j_coord_offset+DIM*2+XX];
 762             jy2              = x[j_coord_offset+DIM*2+YY];
 763             jz2              = x[j_coord_offset+DIM*2+ZZ];
 764
 765             /* Calculate displacement vector */
 766             dx00             = ix0 - jx0;
 767             dy00             = iy0 - jy0;
 768             dz00             = iz0 - jz0;
 769             dx01             = ix0 - jx1;
 770             dy01             = iy0 - jy1;
 771             dz01             = iz0 - jz1;
 772             dx02             = ix0 - jx2;
 773             dy02             = iy0 - jy2;
 774             dz02             = iz0 - jz2;
 775             dx10             = ix1 - jx0;
 776             dy10             = iy1 - jy0;
 777             dz10             = iz1 - jz0;
 778             dx11             = ix1 - jx1;
 779             dy11             = iy1 - jy1;
 780             dz11             = iz1 - jz1;
 781             dx12             = ix1 - jx2;
 782             dy12             = iy1 - jy2;
 783             dz12             = iz1 - jz2;
 784             dx20             = ix2 - jx0;
 785             dy20             = iy2 - jy0;
 786             dz20             = iz2 - jz0;
 787             dx21             = ix2 - jx1;
 788             dy21             = iy2 - jy1;
 789             dz21             = iz2 - jz1;
 790             dx22             = ix2 - jx2;
 791             dy22             = iy2 - jy2;
 792             dz22             = iz2 - jz2;
 793
 794             /* Calculate squared distance and things based on it */
 795             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 796             rsq01            = dx01*dx01+dy01*dy01+dz01*dz01;
 797             rsq02            = dx02*dx02+dy02*dy02+dz02*dz02;
 798             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 799             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 800             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 801             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 802             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 803             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 804
 805             rinv00           = gmx_invsqrt(rsq00);
 806             rinv01           = gmx_invsqrt(rsq01);
 807             rinv02           = gmx_invsqrt(rsq02);
 808             rinv10           = gmx_invsqrt(rsq10);
 809             rinv11           = gmx_invsqrt(rsq11);
 810             rinv12           = gmx_invsqrt(rsq12);
 811             rinv20           = gmx_invsqrt(rsq20);
 812             rinv21           = gmx_invsqrt(rsq21);
 813             rinv22           = gmx_invsqrt(rsq22);
 814
 815             rinvsq00         = rinv00*rinv00;
 816             rinvsq01         = rinv01*rinv01;
 817             rinvsq02         = rinv02*rinv02;
 818             rinvsq10         = rinv10*rinv10;
 819             rinvsq11         = rinv11*rinv11;
 820             rinvsq12         = rinv12*rinv12;
 821             rinvsq20         = rinv20*rinv20;
 822             rinvsq21         = rinv21*rinv21;
 823             rinvsq22         = rinv22*rinv22;
 824
 825             /**************************
 826              * CALCULATE INTERACTIONS *
 827              **************************/
 828
 829             r00              = rsq00*rinv00;
 830
 831             /* EWALD ELECTROSTATICS */
 832
 833             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 834             ewrt             = r00*ewtabscale;
 835             ewitab           = ewrt;
 836             eweps            = ewrt-ewitab;
 837             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 838             felec            = qq00*rinv00*(rinvsq00-felec);
 839
 840             fscal            = felec;
 841
 842             /* Calculate temporary vectorial force */
 843             tx               = fscal*dx00;
 844             ty               = fscal*dy00;
 845             tz               = fscal*dz00;
 846
 847             /* Update vectorial force */
 848             fix0            += tx;
 849             fiy0            += ty;
 850             fiz0            += tz;
 851             f[j_coord_offset+DIM*0+XX] -= tx;
 852             f[j_coord_offset+DIM*0+YY] -= ty;
 853             f[j_coord_offset+DIM*0+ZZ] -= tz;
 854
 855             /**************************
 856              * CALCULATE INTERACTIONS *
 857              **************************/
 858
 859             r01              = rsq01*rinv01;
 860
 861             /* EWALD ELECTROSTATICS */
 862
 863             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 864             ewrt             = r01*ewtabscale;
 865             ewitab           = ewrt;
 866             eweps            = ewrt-ewitab;
 867             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 868             felec            = qq01*rinv01*(rinvsq01-felec);
 869
 870             fscal            = felec;
 871
 872             /* Calculate temporary vectorial force */
 873             tx               = fscal*dx01;
 874             ty               = fscal*dy01;
 875             tz               = fscal*dz01;
 876
 877             /* Update vectorial force */
 878             fix0            += tx;
 879             fiy0            += ty;
 880             fiz0            += tz;
 881             f[j_coord_offset+DIM*1+XX] -= tx;
 882             f[j_coord_offset+DIM*1+YY] -= ty;
 883             f[j_coord_offset+DIM*1+ZZ] -= tz;
 884
 885             /**************************
 886              * CALCULATE INTERACTIONS *
 887              **************************/
 888
 889             r02              = rsq02*rinv02;
 890
 891             /* EWALD ELECTROSTATICS */
 892
 893             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 894             ewrt             = r02*ewtabscale;
 895             ewitab           = ewrt;
 896             eweps            = ewrt-ewitab;
 897             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 898             felec            = qq02*rinv02*(rinvsq02-felec);
 899
 900             fscal            = felec;
 901
 902             /* Calculate temporary vectorial force */
 903             tx               = fscal*dx02;
 904             ty               = fscal*dy02;
 905             tz               = fscal*dz02;
 906
 907             /* Update vectorial force */
 908             fix0            += tx;
 909             fiy0            += ty;
 910             fiz0            += tz;
 911             f[j_coord_offset+DIM*2+XX] -= tx;
 912             f[j_coord_offset+DIM*2+YY] -= ty;
 913             f[j_coord_offset+DIM*2+ZZ] -= tz;
 914
 915             /**************************
 916              * CALCULATE INTERACTIONS *
 917              **************************/
 918
 919             r10              = rsq10*rinv10;
 920
 921             /* EWALD ELECTROSTATICS */
 922
 923             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 924             ewrt             = r10*ewtabscale;
 925             ewitab           = ewrt;
 926             eweps            = ewrt-ewitab;
 927             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 928             felec            = qq10*rinv10*(rinvsq10-felec);
 929
 930             fscal            = felec;
 931
 932             /* Calculate temporary vectorial force */
 933             tx               = fscal*dx10;
 934             ty               = fscal*dy10;
 935             tz               = fscal*dz10;
 936
 937             /* Update vectorial force */
 938             fix1            += tx;
 939             fiy1            += ty;
 940             fiz1            += tz;
 941             f[j_coord_offset+DIM*0+XX] -= tx;
 942             f[j_coord_offset+DIM*0+YY] -= ty;
 943             f[j_coord_offset+DIM*0+ZZ] -= tz;
 944
 945             /**************************
 946              * CALCULATE INTERACTIONS *
 947              **************************/
 948
 949             r11              = rsq11*rinv11;
 950
 951             /* EWALD ELECTROSTATICS */
 952
 953             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 954             ewrt             = r11*ewtabscale;
 955             ewitab           = ewrt;
 956             eweps            = ewrt-ewitab;
 957             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 958             felec            = qq11*rinv11*(rinvsq11-felec);
 959
 960             fscal            = felec;
 961
 962             /* Calculate temporary vectorial force */
 963             tx               = fscal*dx11;
 964             ty               = fscal*dy11;
 965             tz               = fscal*dz11;
 966
 967             /* Update vectorial force */
 968             fix1            += tx;
 969             fiy1            += ty;
 970             fiz1            += tz;
 971             f[j_coord_offset+DIM*1+XX] -= tx;
 972             f[j_coord_offset+DIM*1+YY] -= ty;
 973             f[j_coord_offset+DIM*1+ZZ] -= tz;
 974
 975             /**************************
 976              * CALCULATE INTERACTIONS *
 977              **************************/
 978
 979             r12              = rsq12*rinv12;
 980
 981             /* EWALD ELECTROSTATICS */
 982
 983             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 984             ewrt             = r12*ewtabscale;
 985             ewitab           = ewrt;
 986             eweps            = ewrt-ewitab;
 987             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 988             felec            = qq12*rinv12*(rinvsq12-felec);
 989
 990             fscal            = felec;
 991
 992             /* Calculate temporary vectorial force */
 993             tx               = fscal*dx12;
 994             ty               = fscal*dy12;
 995             tz               = fscal*dz12;
 996
 997             /* Update vectorial force */
 998             fix1            += tx;
 999             fiy1            += ty;
1000             fiz1            += tz;
1001             f[j_coord_offset+DIM*2+XX] -= tx;
1002             f[j_coord_offset+DIM*2+YY] -= ty;
1003             f[j_coord_offset+DIM*2+ZZ] -= tz;
1004
1005             /**************************
1006              * CALCULATE INTERACTIONS *
1007              **************************/
1008
1009             r20              = rsq20*rinv20;
1010
1011             /* EWALD ELECTROSTATICS */
1012
1013             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1014             ewrt             = r20*ewtabscale;
1015             ewitab           = ewrt;
1016             eweps            = ewrt-ewitab;
1017             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1018             felec            = qq20*rinv20*(rinvsq20-felec);
1019
1020             fscal            = felec;
1021
1022             /* Calculate temporary vectorial force */
1023             tx               = fscal*dx20;
1024             ty               = fscal*dy20;
1025             tz               = fscal*dz20;
1026
1027             /* Update vectorial force */
1028             fix2            += tx;
1029             fiy2            += ty;
1030             fiz2            += tz;
1031             f[j_coord_offset+DIM*0+XX] -= tx;
1032             f[j_coord_offset+DIM*0+YY] -= ty;
1033             f[j_coord_offset+DIM*0+ZZ] -= tz;
1034
1035             /**************************
1036              * CALCULATE INTERACTIONS *
1037              **************************/
1038
1039             r21              = rsq21*rinv21;
1040
1041             /* EWALD ELECTROSTATICS */
1042
1043             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1044             ewrt             = r21*ewtabscale;
1045             ewitab           = ewrt;
1046             eweps            = ewrt-ewitab;
1047             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1048             felec            = qq21*rinv21*(rinvsq21-felec);
1049
1050             fscal            = felec;
1051
1052             /* Calculate temporary vectorial force */
1053             tx               = fscal*dx21;
1054             ty               = fscal*dy21;
1055             tz               = fscal*dz21;
1056
1057             /* Update vectorial force */
1058             fix2            += tx;
1059             fiy2            += ty;
1060             fiz2            += tz;
1061             f[j_coord_offset+DIM*1+XX] -= tx;
1062             f[j_coord_offset+DIM*1+YY] -= ty;
1063             f[j_coord_offset+DIM*1+ZZ] -= tz;
1064
1065             /**************************
1066              * CALCULATE INTERACTIONS *
1067              **************************/
1068
1069             r22              = rsq22*rinv22;
1070
1071             /* EWALD ELECTROSTATICS */
1072
1073             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1074             ewrt             = r22*ewtabscale;
1075             ewitab           = ewrt;
1076             eweps            = ewrt-ewitab;
1077             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1078             felec            = qq22*rinv22*(rinvsq22-felec);
1079
1080             fscal            = felec;
1081
1082             /* Calculate temporary vectorial force */
1083             tx               = fscal*dx22;
1084             ty               = fscal*dy22;
1085             tz               = fscal*dz22;
1086
1087             /* Update vectorial force */
1088             fix2            += tx;
1089             fiy2            += ty;
1090             fiz2            += tz;
1091             f[j_coord_offset+DIM*2+XX] -= tx;
1092             f[j_coord_offset+DIM*2+YY] -= ty;
1093             f[j_coord_offset+DIM*2+ZZ] -= tz;
1094
1095             /* Inner loop uses 297 flops */
1096         }
1097         /* End of innermost loop */
1098
1099         tx = ty = tz = 0;
1100         f[i_coord_offset+DIM*0+XX] += fix0;
1101         f[i_coord_offset+DIM*0+YY] += fiy0;
1102         f[i_coord_offset+DIM*0+ZZ] += fiz0;
1103         tx                         += fix0;
1104         ty                         += fiy0;
1105         tz                         += fiz0;
1106         f[i_coord_offset+DIM*1+XX] += fix1;
1107         f[i_coord_offset+DIM*1+YY] += fiy1;
1108         f[i_coord_offset+DIM*1+ZZ] += fiz1;
1109         tx                         += fix1;
1110         ty                         += fiy1;
1111         tz                         += fiz1;
1112         f[i_coord_offset+DIM*2+XX] += fix2;
1113         f[i_coord_offset+DIM*2+YY] += fiy2;
1114         f[i_coord_offset+DIM*2+ZZ] += fiz2;
1115         tx                         += fix2;
1116         ty                         += fiy2;
1117         tz                         += fiz2;
1118         fshift[i_shift_offset+XX]  += tx;
1119         fshift[i_shift_offset+YY]  += ty;
1120         fshift[i_shift_offset+ZZ]  += tz;
1121
1122         /* Increment number of inner iterations */
1123         inneriter                  += j_index_end - j_index_start;
1124
1125         /* Outer loop uses 30 flops */
1126     }
1127
1128     /* Increment number of outer iterations */
1129     outeriter        += nri;
1130
1131     /* Update outer/inner flops */
1132
1133     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_F,outeriter*30 + inneriter*297);
1134 }