src/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecEw_VdwNone_GeomW3W3_c.c

   1 /*
   2  * Note: this file was generated by the Gromacs c kernel generator.
   3  *
   4  *                This source code is part of
   5  *
   6  *                 G   R   O   M   A   C   S
   7  *
   8  * Copyright (c) 2001-2012, The GROMACS Development Team
   9  *
  10  * Gromacs is a library for molecular simulation and trajectory analysis,
  11  * written by Erik Lindahl, David van der Spoel, Berk Hess, and others - for
  12  * a full list of developers and information, check out http://www.gromacs.org
  13  *
  14  * This program is free software; you can redistribute it and/or modify it under
  15  * the terms of the GNU Lesser General Public License as published by the Free
  16  * Software Foundation; either version 2 of the License, or (at your option) any
  17  * later version.
  18  *
  19  * To help fund GROMACS development, we humbly ask that you cite
  20  * the papers people have written on it - you can find them on the website.
  21  */
  22 #ifdef HAVE_CONFIG_H
  23 #include <config.h>
  24 #endif
  25
  26 #include <math.h>
  27
  28 #include "../nb_kernel.h"
  29 #include "types/simple.h"
  30 #include "vec.h"
  31 #include "nrnb.h"
  32
  33 /*
  34  * Gromacs nonbonded kernel:   nb_kernel_ElecEw_VdwNone_GeomW3W3_VF_c
  35  * Electrostatics interaction: Ewald
  36  * VdW interaction:            None
  37  * Geometry:                   Water3-Water3
  38  * Calculate force/pot:        PotentialAndForce
  39  */
  40 void
  41 nb_kernel_ElecEw_VdwNone_GeomW3W3_VF_c
  42                     (t_nblist * gmx_restrict                nlist,
  43                      rvec * gmx_restrict                    xx,
  44                      rvec * gmx_restrict                    ff,
  45                      t_forcerec * gmx_restrict              fr,
  46                      t_mdatoms * gmx_restrict               mdatoms,
  47                      nb_kernel_data_t * gmx_restrict        kernel_data,
  48                      t_nrnb * gmx_restrict                  nrnb)
  49 {
  50     int              i_shift_offset,i_coord_offset,j_coord_offset;
  51     int              j_index_start,j_index_end;
  52     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
  53     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
  54     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  55     real             *shiftvec,*fshift,*x,*f;
  56     int              vdwioffset0;
  57     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  58     int              vdwioffset1;
  59     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  60     int              vdwioffset2;
  61     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  62     int              vdwjidx0;
  63     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  64     int              vdwjidx1;
  65     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  66     int              vdwjidx2;
  67     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  68     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
  69     real             dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01,cexp1_01,cexp2_01;
  70     real             dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02,cexp1_02,cexp2_02;
  71     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
  72     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
  73     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
  74     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
  75     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
  76     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
  77     real             velec,felec,velecsum,facel,crf,krf,krf2;
  78     real             *charge;
  79     int              ewitab;
  80     real             ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
  81     real             *ewtab;
  82
  83     x                = xx[0];
  84     f                = ff[0];
  85
  86     nri              = nlist->nri;
  87     iinr             = nlist->iinr;
  88     jindex           = nlist->jindex;
  89     jjnr             = nlist->jjnr;
  90     shiftidx         = nlist->shift;
  91     gid              = nlist->gid;
  92     shiftvec         = fr->shift_vec[0];
  93     fshift           = fr->fshift[0];
  94     facel            = fr->epsfac;
  95     charge           = mdatoms->chargeA;
  96
  97     sh_ewald         = fr->ic->sh_ewald;
  98     ewtab            = fr->ic->tabq_coul_FDV0;
  99     ewtabscale       = fr->ic->tabq_scale;
 100     ewtabhalfspace   = 0.5/ewtabscale;
 101
 102     /* Setup water-specific parameters */
 103     inr              = nlist->iinr[0];
 104     iq0              = facel*charge[inr+0];
 105     iq1              = facel*charge[inr+1];
 106     iq2              = facel*charge[inr+2];
 107
 108     jq0              = charge[inr+0];
 109     jq1              = charge[inr+1];
 110     jq2              = charge[inr+2];
 111     qq00             = iq0*jq0;
 112     qq01             = iq0*jq1;
 113     qq02             = iq0*jq2;
 114     qq10             = iq1*jq0;
 115     qq11             = iq1*jq1;
 116     qq12             = iq1*jq2;
 117     qq20             = iq2*jq0;
 118     qq21             = iq2*jq1;
 119     qq22             = iq2*jq2;
 120
 121     outeriter        = 0;
 122     inneriter        = 0;
 123
 124     /* Start outer loop over neighborlists */
 125     for(iidx=0; iidx<nri; iidx++)
 126     {
 127         /* Load shift vector for this list */
 128         i_shift_offset   = DIM*shiftidx[iidx];
 129         shX              = shiftvec[i_shift_offset+XX];
 130         shY              = shiftvec[i_shift_offset+YY];
 131         shZ              = shiftvec[i_shift_offset+ZZ];
 132
 133         /* Load limits for loop over neighbors */
 134         j_index_start    = jindex[iidx];
 135         j_index_end      = jindex[iidx+1];
 136
 137         /* Get outer coordinate index */
 138         inr              = iinr[iidx];
 139         i_coord_offset   = DIM*inr;
 140
 141         /* Load i particle coords and add shift vector */
 142         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 143         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 144         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 145         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 146         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 147         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 148         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 149         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 150         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 151
 152         fix0             = 0.0;
 153         fiy0             = 0.0;
 154         fiz0             = 0.0;
 155         fix1             = 0.0;
 156         fiy1             = 0.0;
 157         fiz1             = 0.0;
 158         fix2             = 0.0;
 159         fiy2             = 0.0;
 160         fiz2             = 0.0;
 161
 162         /* Reset potential sums */
 163         velecsum         = 0.0;
 164
 165         /* Start inner kernel loop */
 166         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 167         {
 168             /* Get j neighbor index, and coordinate index */
 169             jnr              = jjnr[jidx];
 170             j_coord_offset   = DIM*jnr;
 171
 172             /* load j atom coordinates */
 173             jx0              = x[j_coord_offset+DIM*0+XX];
 174             jy0              = x[j_coord_offset+DIM*0+YY];
 175             jz0              = x[j_coord_offset+DIM*0+ZZ];
 176             jx1              = x[j_coord_offset+DIM*1+XX];
 177             jy1              = x[j_coord_offset+DIM*1+YY];
 178             jz1              = x[j_coord_offset+DIM*1+ZZ];
 179             jx2              = x[j_coord_offset+DIM*2+XX];
 180             jy2              = x[j_coord_offset+DIM*2+YY];
 181             jz2              = x[j_coord_offset+DIM*2+ZZ];
 182
 183             /* Calculate displacement vector */
 184             dx00             = ix0 - jx0;
 185             dy00             = iy0 - jy0;
 186             dz00             = iz0 - jz0;
 187             dx01             = ix0 - jx1;
 188             dy01             = iy0 - jy1;
 189             dz01             = iz0 - jz1;
 190             dx02             = ix0 - jx2;
 191             dy02             = iy0 - jy2;
 192             dz02             = iz0 - jz2;
 193             dx10             = ix1 - jx0;
 194             dy10             = iy1 - jy0;
 195             dz10             = iz1 - jz0;
 196             dx11             = ix1 - jx1;
 197             dy11             = iy1 - jy1;
 198             dz11             = iz1 - jz1;
 199             dx12             = ix1 - jx2;
 200             dy12             = iy1 - jy2;
 201             dz12             = iz1 - jz2;
 202             dx20             = ix2 - jx0;
 203             dy20             = iy2 - jy0;
 204             dz20             = iz2 - jz0;
 205             dx21             = ix2 - jx1;
 206             dy21             = iy2 - jy1;
 207             dz21             = iz2 - jz1;
 208             dx22             = ix2 - jx2;
 209             dy22             = iy2 - jy2;
 210             dz22             = iz2 - jz2;
 211
 212             /* Calculate squared distance and things based on it */
 213             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 214             rsq01            = dx01*dx01+dy01*dy01+dz01*dz01;
 215             rsq02            = dx02*dx02+dy02*dy02+dz02*dz02;
 216             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 217             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 218             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 219             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 220             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 221             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 222
 223             rinv00           = gmx_invsqrt(rsq00);
 224             rinv01           = gmx_invsqrt(rsq01);
 225             rinv02           = gmx_invsqrt(rsq02);
 226             rinv10           = gmx_invsqrt(rsq10);
 227             rinv11           = gmx_invsqrt(rsq11);
 228             rinv12           = gmx_invsqrt(rsq12);
 229             rinv20           = gmx_invsqrt(rsq20);
 230             rinv21           = gmx_invsqrt(rsq21);
 231             rinv22           = gmx_invsqrt(rsq22);
 232
 233             rinvsq00         = rinv00*rinv00;
 234             rinvsq01         = rinv01*rinv01;
 235             rinvsq02         = rinv02*rinv02;
 236             rinvsq10         = rinv10*rinv10;
 237             rinvsq11         = rinv11*rinv11;
 238             rinvsq12         = rinv12*rinv12;
 239             rinvsq20         = rinv20*rinv20;
 240             rinvsq21         = rinv21*rinv21;
 241             rinvsq22         = rinv22*rinv22;
 242
 243             /**************************
 244              * CALCULATE INTERACTIONS *
 245              **************************/
 246
 247             r00              = rsq00*rinv00;
 248
 249             /* EWALD ELECTROSTATICS */
 250
 251             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 252             ewrt             = r00*ewtabscale;
 253             ewitab           = ewrt;
 254             eweps            = ewrt-ewitab;
 255             ewitab           = 4*ewitab;
 256             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 257             velec            = qq00*(rinv00-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 258             felec            = qq00*rinv00*(rinvsq00-felec);
 259
 260             /* Update potential sums from outer loop */
 261             velecsum        += velec;
 262
 263             fscal            = felec;
 264
 265             /* Calculate temporary vectorial force */
 266             tx               = fscal*dx00;
 267             ty               = fscal*dy00;
 268             tz               = fscal*dz00;
 269
 270             /* Update vectorial force */
 271             fix0            += tx;
 272             fiy0            += ty;
 273             fiz0            += tz;
 274             f[j_coord_offset+DIM*0+XX] -= tx;
 275             f[j_coord_offset+DIM*0+YY] -= ty;
 276             f[j_coord_offset+DIM*0+ZZ] -= tz;
 277
 278             /**************************
 279              * CALCULATE INTERACTIONS *
 280              **************************/
 281
 282             r01              = rsq01*rinv01;
 283
 284             /* EWALD ELECTROSTATICS */
 285
 286             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 287             ewrt             = r01*ewtabscale;
 288             ewitab           = ewrt;
 289             eweps            = ewrt-ewitab;
 290             ewitab           = 4*ewitab;
 291             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 292             velec            = qq01*(rinv01-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 293             felec            = qq01*rinv01*(rinvsq01-felec);
 294
 295             /* Update potential sums from outer loop */
 296             velecsum        += velec;
 297
 298             fscal            = felec;
 299
 300             /* Calculate temporary vectorial force */
 301             tx               = fscal*dx01;
 302             ty               = fscal*dy01;
 303             tz               = fscal*dz01;
 304
 305             /* Update vectorial force */
 306             fix0            += tx;
 307             fiy0            += ty;
 308             fiz0            += tz;
 309             f[j_coord_offset+DIM*1+XX] -= tx;
 310             f[j_coord_offset+DIM*1+YY] -= ty;
 311             f[j_coord_offset+DIM*1+ZZ] -= tz;
 312
 313             /**************************
 314              * CALCULATE INTERACTIONS *
 315              **************************/
 316
 317             r02              = rsq02*rinv02;
 318
 319             /* EWALD ELECTROSTATICS */
 320
 321             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 322             ewrt             = r02*ewtabscale;
 323             ewitab           = ewrt;
 324             eweps            = ewrt-ewitab;
 325             ewitab           = 4*ewitab;
 326             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 327             velec            = qq02*(rinv02-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 328             felec            = qq02*rinv02*(rinvsq02-felec);
 329
 330             /* Update potential sums from outer loop */
 331             velecsum        += velec;
 332
 333             fscal            = felec;
 334
 335             /* Calculate temporary vectorial force */
 336             tx               = fscal*dx02;
 337             ty               = fscal*dy02;
 338             tz               = fscal*dz02;
 339
 340             /* Update vectorial force */
 341             fix0            += tx;
 342             fiy0            += ty;
 343             fiz0            += tz;
 344             f[j_coord_offset+DIM*2+XX] -= tx;
 345             f[j_coord_offset+DIM*2+YY] -= ty;
 346             f[j_coord_offset+DIM*2+ZZ] -= tz;
 347
 348             /**************************
 349              * CALCULATE INTERACTIONS *
 350              **************************/
 351
 352             r10              = rsq10*rinv10;
 353
 354             /* EWALD ELECTROSTATICS */
 355
 356             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 357             ewrt             = r10*ewtabscale;
 358             ewitab           = ewrt;
 359             eweps            = ewrt-ewitab;
 360             ewitab           = 4*ewitab;
 361             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 362             velec            = qq10*(rinv10-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 363             felec            = qq10*rinv10*(rinvsq10-felec);
 364
 365             /* Update potential sums from outer loop */
 366             velecsum        += velec;
 367
 368             fscal            = felec;
 369
 370             /* Calculate temporary vectorial force */
 371             tx               = fscal*dx10;
 372             ty               = fscal*dy10;
 373             tz               = fscal*dz10;
 374
 375             /* Update vectorial force */
 376             fix1            += tx;
 377             fiy1            += ty;
 378             fiz1            += tz;
 379             f[j_coord_offset+DIM*0+XX] -= tx;
 380             f[j_coord_offset+DIM*0+YY] -= ty;
 381             f[j_coord_offset+DIM*0+ZZ] -= tz;
 382
 383             /**************************
 384              * CALCULATE INTERACTIONS *
 385              **************************/
 386
 387             r11              = rsq11*rinv11;
 388
 389             /* EWALD ELECTROSTATICS */
 390
 391             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 392             ewrt             = r11*ewtabscale;
 393             ewitab           = ewrt;
 394             eweps            = ewrt-ewitab;
 395             ewitab           = 4*ewitab;
 396             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 397             velec            = qq11*(rinv11-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 398             felec            = qq11*rinv11*(rinvsq11-felec);
 399
 400             /* Update potential sums from outer loop */
 401             velecsum        += velec;
 402
 403             fscal            = felec;
 404
 405             /* Calculate temporary vectorial force */
 406             tx               = fscal*dx11;
 407             ty               = fscal*dy11;
 408             tz               = fscal*dz11;
 409
 410             /* Update vectorial force */
 411             fix1            += tx;
 412             fiy1            += ty;
 413             fiz1            += tz;
 414             f[j_coord_offset+DIM*1+XX] -= tx;
 415             f[j_coord_offset+DIM*1+YY] -= ty;
 416             f[j_coord_offset+DIM*1+ZZ] -= tz;
 417
 418             /**************************
 419              * CALCULATE INTERACTIONS *
 420              **************************/
 421
 422             r12              = rsq12*rinv12;
 423
 424             /* EWALD ELECTROSTATICS */
 425
 426             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 427             ewrt             = r12*ewtabscale;
 428             ewitab           = ewrt;
 429             eweps            = ewrt-ewitab;
 430             ewitab           = 4*ewitab;
 431             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 432             velec            = qq12*(rinv12-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 433             felec            = qq12*rinv12*(rinvsq12-felec);
 434
 435             /* Update potential sums from outer loop */
 436             velecsum        += velec;
 437
 438             fscal            = felec;
 439
 440             /* Calculate temporary vectorial force */
 441             tx               = fscal*dx12;
 442             ty               = fscal*dy12;
 443             tz               = fscal*dz12;
 444
 445             /* Update vectorial force */
 446             fix1            += tx;
 447             fiy1            += ty;
 448             fiz1            += tz;
 449             f[j_coord_offset+DIM*2+XX] -= tx;
 450             f[j_coord_offset+DIM*2+YY] -= ty;
 451             f[j_coord_offset+DIM*2+ZZ] -= tz;
 452
 453             /**************************
 454              * CALCULATE INTERACTIONS *
 455              **************************/
 456
 457             r20              = rsq20*rinv20;
 458
 459             /* EWALD ELECTROSTATICS */
 460
 461             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 462             ewrt             = r20*ewtabscale;
 463             ewitab           = ewrt;
 464             eweps            = ewrt-ewitab;
 465             ewitab           = 4*ewitab;
 466             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 467             velec            = qq20*(rinv20-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 468             felec            = qq20*rinv20*(rinvsq20-felec);
 469
 470             /* Update potential sums from outer loop */
 471             velecsum        += velec;
 472
 473             fscal            = felec;
 474
 475             /* Calculate temporary vectorial force */
 476             tx               = fscal*dx20;
 477             ty               = fscal*dy20;
 478             tz               = fscal*dz20;
 479
 480             /* Update vectorial force */
 481             fix2            += tx;
 482             fiy2            += ty;
 483             fiz2            += tz;
 484             f[j_coord_offset+DIM*0+XX] -= tx;
 485             f[j_coord_offset+DIM*0+YY] -= ty;
 486             f[j_coord_offset+DIM*0+ZZ] -= tz;
 487
 488             /**************************
 489              * CALCULATE INTERACTIONS *
 490              **************************/
 491
 492             r21              = rsq21*rinv21;
 493
 494             /* EWALD ELECTROSTATICS */
 495
 496             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 497             ewrt             = r21*ewtabscale;
 498             ewitab           = ewrt;
 499             eweps            = ewrt-ewitab;
 500             ewitab           = 4*ewitab;
 501             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 502             velec            = qq21*(rinv21-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 503             felec            = qq21*rinv21*(rinvsq21-felec);
 504
 505             /* Update potential sums from outer loop */
 506             velecsum        += velec;
 507
 508             fscal            = felec;
 509
 510             /* Calculate temporary vectorial force */
 511             tx               = fscal*dx21;
 512             ty               = fscal*dy21;
 513             tz               = fscal*dz21;
 514
 515             /* Update vectorial force */
 516             fix2            += tx;
 517             fiy2            += ty;
 518             fiz2            += tz;
 519             f[j_coord_offset+DIM*1+XX] -= tx;
 520             f[j_coord_offset+DIM*1+YY] -= ty;
 521             f[j_coord_offset+DIM*1+ZZ] -= tz;
 522
 523             /**************************
 524              * CALCULATE INTERACTIONS *
 525              **************************/
 526
 527             r22              = rsq22*rinv22;
 528
 529             /* EWALD ELECTROSTATICS */
 530
 531             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 532             ewrt             = r22*ewtabscale;
 533             ewitab           = ewrt;
 534             eweps            = ewrt-ewitab;
 535             ewitab           = 4*ewitab;
 536             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 537             velec            = qq22*(rinv22-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 538             felec            = qq22*rinv22*(rinvsq22-felec);
 539
 540             /* Update potential sums from outer loop */
 541             velecsum        += velec;
 542
 543             fscal            = felec;
 544
 545             /* Calculate temporary vectorial force */
 546             tx               = fscal*dx22;
 547             ty               = fscal*dy22;
 548             tz               = fscal*dz22;
 549
 550             /* Update vectorial force */
 551             fix2            += tx;
 552             fiy2            += ty;
 553             fiz2            += tz;
 554             f[j_coord_offset+DIM*2+XX] -= tx;
 555             f[j_coord_offset+DIM*2+YY] -= ty;
 556             f[j_coord_offset+DIM*2+ZZ] -= tz;
 557
 558             /* Inner loop uses 360 flops */
 559         }
 560         /* End of innermost loop */
 561
 562         tx = ty = tz = 0;
 563         f[i_coord_offset+DIM*0+XX] += fix0;
 564         f[i_coord_offset+DIM*0+YY] += fiy0;
 565         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 566         tx                         += fix0;
 567         ty                         += fiy0;
 568         tz                         += fiz0;
 569         f[i_coord_offset+DIM*1+XX] += fix1;
 570         f[i_coord_offset+DIM*1+YY] += fiy1;
 571         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 572         tx                         += fix1;
 573         ty                         += fiy1;
 574         tz                         += fiz1;
 575         f[i_coord_offset+DIM*2+XX] += fix2;
 576         f[i_coord_offset+DIM*2+YY] += fiy2;
 577         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 578         tx                         += fix2;
 579         ty                         += fiy2;
 580         tz                         += fiz2;
 581         fshift[i_shift_offset+XX]  += tx;
 582         fshift[i_shift_offset+YY]  += ty;
 583         fshift[i_shift_offset+ZZ]  += tz;
 584
 585         ggid                        = gid[iidx];
 586         /* Update potential energies */
 587         kernel_data->energygrp_elec[ggid] += velecsum;
 588
 589         /* Increment number of inner iterations */
 590         inneriter                  += j_index_end - j_index_start;
 591
 592         /* Outer loop uses 31 flops */
 593     }
 594
 595     /* Increment number of outer iterations */
 596     outeriter        += nri;
 597
 598     /* Update outer/inner flops */
 599
 600     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_VF,outeriter*31 + inneriter*360);
 601 }
 602 /*
 603  * Gromacs nonbonded kernel:   nb_kernel_ElecEw_VdwNone_GeomW3W3_F_c
 604  * Electrostatics interaction: Ewald
 605  * VdW interaction:            None
 606  * Geometry:                   Water3-Water3
 607  * Calculate force/pot:        Force
 608  */
 609 void
 610 nb_kernel_ElecEw_VdwNone_GeomW3W3_F_c
 611                     (t_nblist * gmx_restrict                nlist,
 612                      rvec * gmx_restrict                    xx,
 613                      rvec * gmx_restrict                    ff,
 614                      t_forcerec * gmx_restrict              fr,
 615                      t_mdatoms * gmx_restrict               mdatoms,
 616                      nb_kernel_data_t * gmx_restrict        kernel_data,
 617                      t_nrnb * gmx_restrict                  nrnb)
 618 {
 619     int              i_shift_offset,i_coord_offset,j_coord_offset;
 620     int              j_index_start,j_index_end;
 621     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 622     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 623     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 624     real             *shiftvec,*fshift,*x,*f;
 625     int              vdwioffset0;
 626     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 627     int              vdwioffset1;
 628     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 629     int              vdwioffset2;
 630     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 631     int              vdwjidx0;
 632     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 633     int              vdwjidx1;
 634     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
 635     int              vdwjidx2;
 636     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
 637     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 638     real             dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01,cexp1_01,cexp2_01;
 639     real             dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02,cexp1_02,cexp2_02;
 640     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
 641     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
 642     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
 643     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
 644     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
 645     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
 646     real             velec,felec,velecsum,facel,crf,krf,krf2;
 647     real             *charge;
 648     int              ewitab;
 649     real             ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
 650     real             *ewtab;
 651
 652     x                = xx[0];
 653     f                = ff[0];
 654
 655     nri              = nlist->nri;
 656     iinr             = nlist->iinr;
 657     jindex           = nlist->jindex;
 658     jjnr             = nlist->jjnr;
 659     shiftidx         = nlist->shift;
 660     gid              = nlist->gid;
 661     shiftvec         = fr->shift_vec[0];
 662     fshift           = fr->fshift[0];
 663     facel            = fr->epsfac;
 664     charge           = mdatoms->chargeA;
 665
 666     sh_ewald         = fr->ic->sh_ewald;
 667     ewtab            = fr->ic->tabq_coul_F;
 668     ewtabscale       = fr->ic->tabq_scale;
 669     ewtabhalfspace   = 0.5/ewtabscale;
 670
 671     /* Setup water-specific parameters */
 672     inr              = nlist->iinr[0];
 673     iq0              = facel*charge[inr+0];
 674     iq1              = facel*charge[inr+1];
 675     iq2              = facel*charge[inr+2];
 676
 677     jq0              = charge[inr+0];
 678     jq1              = charge[inr+1];
 679     jq2              = charge[inr+2];
 680     qq00             = iq0*jq0;
 681     qq01             = iq0*jq1;
 682     qq02             = iq0*jq2;
 683     qq10             = iq1*jq0;
 684     qq11             = iq1*jq1;
 685     qq12             = iq1*jq2;
 686     qq20             = iq2*jq0;
 687     qq21             = iq2*jq1;
 688     qq22             = iq2*jq2;
 689
 690     outeriter        = 0;
 691     inneriter        = 0;
 692
 693     /* Start outer loop over neighborlists */
 694     for(iidx=0; iidx<nri; iidx++)
 695     {
 696         /* Load shift vector for this list */
 697         i_shift_offset   = DIM*shiftidx[iidx];
 698         shX              = shiftvec[i_shift_offset+XX];
 699         shY              = shiftvec[i_shift_offset+YY];
 700         shZ              = shiftvec[i_shift_offset+ZZ];
 701
 702         /* Load limits for loop over neighbors */
 703         j_index_start    = jindex[iidx];
 704         j_index_end      = jindex[iidx+1];
 705
 706         /* Get outer coordinate index */
 707         inr              = iinr[iidx];
 708         i_coord_offset   = DIM*inr;
 709
 710         /* Load i particle coords and add shift vector */
 711         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 712         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 713         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 714         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 715         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 716         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 717         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 718         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 719         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 720
 721         fix0             = 0.0;
 722         fiy0             = 0.0;
 723         fiz0             = 0.0;
 724         fix1             = 0.0;
 725         fiy1             = 0.0;
 726         fiz1             = 0.0;
 727         fix2             = 0.0;
 728         fiy2             = 0.0;
 729         fiz2             = 0.0;
 730
 731         /* Start inner kernel loop */
 732         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 733         {
 734             /* Get j neighbor index, and coordinate index */
 735             jnr              = jjnr[jidx];
 736             j_coord_offset   = DIM*jnr;
 737
 738             /* load j atom coordinates */
 739             jx0              = x[j_coord_offset+DIM*0+XX];
 740             jy0              = x[j_coord_offset+DIM*0+YY];
 741             jz0              = x[j_coord_offset+DIM*0+ZZ];
 742             jx1              = x[j_coord_offset+DIM*1+XX];
 743             jy1              = x[j_coord_offset+DIM*1+YY];
 744             jz1              = x[j_coord_offset+DIM*1+ZZ];
 745             jx2              = x[j_coord_offset+DIM*2+XX];
 746             jy2              = x[j_coord_offset+DIM*2+YY];
 747             jz2              = x[j_coord_offset+DIM*2+ZZ];
 748
 749             /* Calculate displacement vector */
 750             dx00             = ix0 - jx0;
 751             dy00             = iy0 - jy0;
 752             dz00             = iz0 - jz0;
 753             dx01             = ix0 - jx1;
 754             dy01             = iy0 - jy1;
 755             dz01             = iz0 - jz1;
 756             dx02             = ix0 - jx2;
 757             dy02             = iy0 - jy2;
 758             dz02             = iz0 - jz2;
 759             dx10             = ix1 - jx0;
 760             dy10             = iy1 - jy0;
 761             dz10             = iz1 - jz0;
 762             dx11             = ix1 - jx1;
 763             dy11             = iy1 - jy1;
 764             dz11             = iz1 - jz1;
 765             dx12             = ix1 - jx2;
 766             dy12             = iy1 - jy2;
 767             dz12             = iz1 - jz2;
 768             dx20             = ix2 - jx0;
 769             dy20             = iy2 - jy0;
 770             dz20             = iz2 - jz0;
 771             dx21             = ix2 - jx1;
 772             dy21             = iy2 - jy1;
 773             dz21             = iz2 - jz1;
 774             dx22             = ix2 - jx2;
 775             dy22             = iy2 - jy2;
 776             dz22             = iz2 - jz2;
 777
 778             /* Calculate squared distance and things based on it */
 779             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 780             rsq01            = dx01*dx01+dy01*dy01+dz01*dz01;
 781             rsq02            = dx02*dx02+dy02*dy02+dz02*dz02;
 782             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 783             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 784             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 785             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 786             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 787             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 788
 789             rinv00           = gmx_invsqrt(rsq00);
 790             rinv01           = gmx_invsqrt(rsq01);
 791             rinv02           = gmx_invsqrt(rsq02);
 792             rinv10           = gmx_invsqrt(rsq10);
 793             rinv11           = gmx_invsqrt(rsq11);
 794             rinv12           = gmx_invsqrt(rsq12);
 795             rinv20           = gmx_invsqrt(rsq20);
 796             rinv21           = gmx_invsqrt(rsq21);
 797             rinv22           = gmx_invsqrt(rsq22);
 798
 799             rinvsq00         = rinv00*rinv00;
 800             rinvsq01         = rinv01*rinv01;
 801             rinvsq02         = rinv02*rinv02;
 802             rinvsq10         = rinv10*rinv10;
 803             rinvsq11         = rinv11*rinv11;
 804             rinvsq12         = rinv12*rinv12;
 805             rinvsq20         = rinv20*rinv20;
 806             rinvsq21         = rinv21*rinv21;
 807             rinvsq22         = rinv22*rinv22;
 808
 809             /**************************
 810              * CALCULATE INTERACTIONS *
 811              **************************/
 812
 813             r00              = rsq00*rinv00;
 814
 815             /* EWALD ELECTROSTATICS */
 816
 817             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 818             ewrt             = r00*ewtabscale;
 819             ewitab           = ewrt;
 820             eweps            = ewrt-ewitab;
 821             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 822             felec            = qq00*rinv00*(rinvsq00-felec);
 823
 824             fscal            = felec;
 825
 826             /* Calculate temporary vectorial force */
 827             tx               = fscal*dx00;
 828             ty               = fscal*dy00;
 829             tz               = fscal*dz00;
 830
 831             /* Update vectorial force */
 832             fix0            += tx;
 833             fiy0            += ty;
 834             fiz0            += tz;
 835             f[j_coord_offset+DIM*0+XX] -= tx;
 836             f[j_coord_offset+DIM*0+YY] -= ty;
 837             f[j_coord_offset+DIM*0+ZZ] -= tz;
 838
 839             /**************************
 840              * CALCULATE INTERACTIONS *
 841              **************************/
 842
 843             r01              = rsq01*rinv01;
 844
 845             /* EWALD ELECTROSTATICS */
 846
 847             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 848             ewrt             = r01*ewtabscale;
 849             ewitab           = ewrt;
 850             eweps            = ewrt-ewitab;
 851             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 852             felec            = qq01*rinv01*(rinvsq01-felec);
 853
 854             fscal            = felec;
 855
 856             /* Calculate temporary vectorial force */
 857             tx               = fscal*dx01;
 858             ty               = fscal*dy01;
 859             tz               = fscal*dz01;
 860
 861             /* Update vectorial force */
 862             fix0            += tx;
 863             fiy0            += ty;
 864             fiz0            += tz;
 865             f[j_coord_offset+DIM*1+XX] -= tx;
 866             f[j_coord_offset+DIM*1+YY] -= ty;
 867             f[j_coord_offset+DIM*1+ZZ] -= tz;
 868
 869             /**************************
 870              * CALCULATE INTERACTIONS *
 871              **************************/
 872
 873             r02              = rsq02*rinv02;
 874
 875             /* EWALD ELECTROSTATICS */
 876
 877             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 878             ewrt             = r02*ewtabscale;
 879             ewitab           = ewrt;
 880             eweps            = ewrt-ewitab;
 881             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 882             felec            = qq02*rinv02*(rinvsq02-felec);
 883
 884             fscal            = felec;
 885
 886             /* Calculate temporary vectorial force */
 887             tx               = fscal*dx02;
 888             ty               = fscal*dy02;
 889             tz               = fscal*dz02;
 890
 891             /* Update vectorial force */
 892             fix0            += tx;
 893             fiy0            += ty;
 894             fiz0            += tz;
 895             f[j_coord_offset+DIM*2+XX] -= tx;
 896             f[j_coord_offset+DIM*2+YY] -= ty;
 897             f[j_coord_offset+DIM*2+ZZ] -= tz;
 898
 899             /**************************
 900              * CALCULATE INTERACTIONS *
 901              **************************/
 902
 903             r10              = rsq10*rinv10;
 904
 905             /* EWALD ELECTROSTATICS */
 906
 907             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 908             ewrt             = r10*ewtabscale;
 909             ewitab           = ewrt;
 910             eweps            = ewrt-ewitab;
 911             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 912             felec            = qq10*rinv10*(rinvsq10-felec);
 913
 914             fscal            = felec;
 915
 916             /* Calculate temporary vectorial force */
 917             tx               = fscal*dx10;
 918             ty               = fscal*dy10;
 919             tz               = fscal*dz10;
 920
 921             /* Update vectorial force */
 922             fix1            += tx;
 923             fiy1            += ty;
 924             fiz1            += tz;
 925             f[j_coord_offset+DIM*0+XX] -= tx;
 926             f[j_coord_offset+DIM*0+YY] -= ty;
 927             f[j_coord_offset+DIM*0+ZZ] -= tz;
 928
 929             /**************************
 930              * CALCULATE INTERACTIONS *
 931              **************************/
 932
 933             r11              = rsq11*rinv11;
 934
 935             /* EWALD ELECTROSTATICS */
 936
 937             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 938             ewrt             = r11*ewtabscale;
 939             ewitab           = ewrt;
 940             eweps            = ewrt-ewitab;
 941             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 942             felec            = qq11*rinv11*(rinvsq11-felec);
 943
 944             fscal            = felec;
 945
 946             /* Calculate temporary vectorial force */
 947             tx               = fscal*dx11;
 948             ty               = fscal*dy11;
 949             tz               = fscal*dz11;
 950
 951             /* Update vectorial force */
 952             fix1            += tx;
 953             fiy1            += ty;
 954             fiz1            += tz;
 955             f[j_coord_offset+DIM*1+XX] -= tx;
 956             f[j_coord_offset+DIM*1+YY] -= ty;
 957             f[j_coord_offset+DIM*1+ZZ] -= tz;
 958
 959             /**************************
 960              * CALCULATE INTERACTIONS *
 961              **************************/
 962
 963             r12              = rsq12*rinv12;
 964
 965             /* EWALD ELECTROSTATICS */
 966
 967             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 968             ewrt             = r12*ewtabscale;
 969             ewitab           = ewrt;
 970             eweps            = ewrt-ewitab;
 971             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 972             felec            = qq12*rinv12*(rinvsq12-felec);
 973
 974             fscal            = felec;
 975
 976             /* Calculate temporary vectorial force */
 977             tx               = fscal*dx12;
 978             ty               = fscal*dy12;
 979             tz               = fscal*dz12;
 980
 981             /* Update vectorial force */
 982             fix1            += tx;
 983             fiy1            += ty;
 984             fiz1            += tz;
 985             f[j_coord_offset+DIM*2+XX] -= tx;
 986             f[j_coord_offset+DIM*2+YY] -= ty;
 987             f[j_coord_offset+DIM*2+ZZ] -= tz;
 988
 989             /**************************
 990              * CALCULATE INTERACTIONS *
 991              **************************/
 992
 993             r20              = rsq20*rinv20;
 994
 995             /* EWALD ELECTROSTATICS */
 996
 997             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 998             ewrt             = r20*ewtabscale;
 999             ewitab           = ewrt;
1000             eweps            = ewrt-ewitab;
1001             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1002             felec            = qq20*rinv20*(rinvsq20-felec);
1003
1004             fscal            = felec;
1005
1006             /* Calculate temporary vectorial force */
1007             tx               = fscal*dx20;
1008             ty               = fscal*dy20;
1009             tz               = fscal*dz20;
1010
1011             /* Update vectorial force */
1012             fix2            += tx;
1013             fiy2            += ty;
1014             fiz2            += tz;
1015             f[j_coord_offset+DIM*0+XX] -= tx;
1016             f[j_coord_offset+DIM*0+YY] -= ty;
1017             f[j_coord_offset+DIM*0+ZZ] -= tz;
1018
1019             /**************************
1020              * CALCULATE INTERACTIONS *
1021              **************************/
1022
1023             r21              = rsq21*rinv21;
1024
1025             /* EWALD ELECTROSTATICS */
1026
1027             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1028             ewrt             = r21*ewtabscale;
1029             ewitab           = ewrt;
1030             eweps            = ewrt-ewitab;
1031             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1032             felec            = qq21*rinv21*(rinvsq21-felec);
1033
1034             fscal            = felec;
1035
1036             /* Calculate temporary vectorial force */
1037             tx               = fscal*dx21;
1038             ty               = fscal*dy21;
1039             tz               = fscal*dz21;
1040
1041             /* Update vectorial force */
1042             fix2            += tx;
1043             fiy2            += ty;
1044             fiz2            += tz;
1045             f[j_coord_offset+DIM*1+XX] -= tx;
1046             f[j_coord_offset+DIM*1+YY] -= ty;
1047             f[j_coord_offset+DIM*1+ZZ] -= tz;
1048
1049             /**************************
1050              * CALCULATE INTERACTIONS *
1051              **************************/
1052
1053             r22              = rsq22*rinv22;
1054
1055             /* EWALD ELECTROSTATICS */
1056
1057             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1058             ewrt             = r22*ewtabscale;
1059             ewitab           = ewrt;
1060             eweps            = ewrt-ewitab;
1061             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1062             felec            = qq22*rinv22*(rinvsq22-felec);
1063
1064             fscal            = felec;
1065
1066             /* Calculate temporary vectorial force */
1067             tx               = fscal*dx22;
1068             ty               = fscal*dy22;
1069             tz               = fscal*dz22;
1070
1071             /* Update vectorial force */
1072             fix2            += tx;
1073             fiy2            += ty;
1074             fiz2            += tz;
1075             f[j_coord_offset+DIM*2+XX] -= tx;
1076             f[j_coord_offset+DIM*2+YY] -= ty;
1077             f[j_coord_offset+DIM*2+ZZ] -= tz;
1078
1079             /* Inner loop uses 297 flops */
1080         }
1081         /* End of innermost loop */
1082
1083         tx = ty = tz = 0;
1084         f[i_coord_offset+DIM*0+XX] += fix0;
1085         f[i_coord_offset+DIM*0+YY] += fiy0;
1086         f[i_coord_offset+DIM*0+ZZ] += fiz0;
1087         tx                         += fix0;
1088         ty                         += fiy0;
1089         tz                         += fiz0;
1090         f[i_coord_offset+DIM*1+XX] += fix1;
1091         f[i_coord_offset+DIM*1+YY] += fiy1;
1092         f[i_coord_offset+DIM*1+ZZ] += fiz1;
1093         tx                         += fix1;
1094         ty                         += fiy1;
1095         tz                         += fiz1;
1096         f[i_coord_offset+DIM*2+XX] += fix2;
1097         f[i_coord_offset+DIM*2+YY] += fiy2;
1098         f[i_coord_offset+DIM*2+ZZ] += fiz2;
1099         tx                         += fix2;
1100         ty                         += fiy2;
1101         tz                         += fiz2;
1102         fshift[i_shift_offset+XX]  += tx;
1103         fshift[i_shift_offset+YY]  += ty;
1104         fshift[i_shift_offset+ZZ]  += tz;
1105
1106         /* Increment number of inner iterations */
1107         inneriter                  += j_index_end - j_index_start;
1108
1109         /* Outer loop uses 30 flops */
1110     }
1111
1112     /* Increment number of outer iterations */
1113     outeriter        += nri;
1114
1115     /* Update outer/inner flops */
1116
1117     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_F,outeriter*30 + inneriter*297);
1118 }