src/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecEw_VdwNone_GeomW4W4_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_GeomW4W4_VF_c
  35  * Electrostatics interaction: Ewald
  36  * VdW interaction:            None
  37  * Geometry:                   Water4-Water4
  38  * Calculate force/pot:        PotentialAndForce
  39  */
  40 void
  41 nb_kernel_ElecEw_VdwNone_GeomW4W4_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              vdwioffset1;
  57     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  58     int              vdwioffset2;
  59     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  60     int              vdwioffset3;
  61     real             ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  62     int              vdwjidx1;
  63     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  64     int              vdwjidx2;
  65     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  66     int              vdwjidx3;
  67     real             jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
  68     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
  69     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
  70     real             dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13,cexp1_13,cexp2_13;
  71     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
  72     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
  73     real             dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23,cexp1_23,cexp2_23;
  74     real             dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31,cexp1_31,cexp2_31;
  75     real             dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32,cexp1_32,cexp2_32;
  76     real             dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33,cexp1_33,cexp2_33;
  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     iq1              = facel*charge[inr+1];
 105     iq2              = facel*charge[inr+2];
 106     iq3              = facel*charge[inr+3];
 107
 108     jq1              = charge[inr+1];
 109     jq2              = charge[inr+2];
 110     jq3              = charge[inr+3];
 111     qq11             = iq1*jq1;
 112     qq12             = iq1*jq2;
 113     qq13             = iq1*jq3;
 114     qq21             = iq2*jq1;
 115     qq22             = iq2*jq2;
 116     qq23             = iq2*jq3;
 117     qq31             = iq3*jq1;
 118     qq32             = iq3*jq2;
 119     qq33             = iq3*jq3;
 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         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 143         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 144         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 145         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 146         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 147         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 148         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 149         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 150         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 151
 152         fix1             = 0.0;
 153         fiy1             = 0.0;
 154         fiz1             = 0.0;
 155         fix2             = 0.0;
 156         fiy2             = 0.0;
 157         fiz2             = 0.0;
 158         fix3             = 0.0;
 159         fiy3             = 0.0;
 160         fiz3             = 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             jx1              = x[j_coord_offset+DIM*1+XX];
 174             jy1              = x[j_coord_offset+DIM*1+YY];
 175             jz1              = x[j_coord_offset+DIM*1+ZZ];
 176             jx2              = x[j_coord_offset+DIM*2+XX];
 177             jy2              = x[j_coord_offset+DIM*2+YY];
 178             jz2              = x[j_coord_offset+DIM*2+ZZ];
 179             jx3              = x[j_coord_offset+DIM*3+XX];
 180             jy3              = x[j_coord_offset+DIM*3+YY];
 181             jz3              = x[j_coord_offset+DIM*3+ZZ];
 182
 183             /* Calculate displacement vector */
 184             dx11             = ix1 - jx1;
 185             dy11             = iy1 - jy1;
 186             dz11             = iz1 - jz1;
 187             dx12             = ix1 - jx2;
 188             dy12             = iy1 - jy2;
 189             dz12             = iz1 - jz2;
 190             dx13             = ix1 - jx3;
 191             dy13             = iy1 - jy3;
 192             dz13             = iz1 - jz3;
 193             dx21             = ix2 - jx1;
 194             dy21             = iy2 - jy1;
 195             dz21             = iz2 - jz1;
 196             dx22             = ix2 - jx2;
 197             dy22             = iy2 - jy2;
 198             dz22             = iz2 - jz2;
 199             dx23             = ix2 - jx3;
 200             dy23             = iy2 - jy3;
 201             dz23             = iz2 - jz3;
 202             dx31             = ix3 - jx1;
 203             dy31             = iy3 - jy1;
 204             dz31             = iz3 - jz1;
 205             dx32             = ix3 - jx2;
 206             dy32             = iy3 - jy2;
 207             dz32             = iz3 - jz2;
 208             dx33             = ix3 - jx3;
 209             dy33             = iy3 - jy3;
 210             dz33             = iz3 - jz3;
 211
 212             /* Calculate squared distance and things based on it */
 213             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 214             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 215             rsq13            = dx13*dx13+dy13*dy13+dz13*dz13;
 216             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 217             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 218             rsq23            = dx23*dx23+dy23*dy23+dz23*dz23;
 219             rsq31            = dx31*dx31+dy31*dy31+dz31*dz31;
 220             rsq32            = dx32*dx32+dy32*dy32+dz32*dz32;
 221             rsq33            = dx33*dx33+dy33*dy33+dz33*dz33;
 222
 223             rinv11           = gmx_invsqrt(rsq11);
 224             rinv12           = gmx_invsqrt(rsq12);
 225             rinv13           = gmx_invsqrt(rsq13);
 226             rinv21           = gmx_invsqrt(rsq21);
 227             rinv22           = gmx_invsqrt(rsq22);
 228             rinv23           = gmx_invsqrt(rsq23);
 229             rinv31           = gmx_invsqrt(rsq31);
 230             rinv32           = gmx_invsqrt(rsq32);
 231             rinv33           = gmx_invsqrt(rsq33);
 232
 233             rinvsq11         = rinv11*rinv11;
 234             rinvsq12         = rinv12*rinv12;
 235             rinvsq13         = rinv13*rinv13;
 236             rinvsq21         = rinv21*rinv21;
 237             rinvsq22         = rinv22*rinv22;
 238             rinvsq23         = rinv23*rinv23;
 239             rinvsq31         = rinv31*rinv31;
 240             rinvsq32         = rinv32*rinv32;
 241             rinvsq33         = rinv33*rinv33;
 242
 243             /**************************
 244              * CALCULATE INTERACTIONS *
 245              **************************/
 246
 247             r11              = rsq11*rinv11;
 248
 249             /* EWALD ELECTROSTATICS */
 250
 251             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 252             ewrt             = r11*ewtabscale;
 253             ewitab           = ewrt;
 254             eweps            = ewrt-ewitab;
 255             ewitab           = 4*ewitab;
 256             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 257             velec            = qq11*(rinv11-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 258             felec            = qq11*rinv11*(rinvsq11-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*dx11;
 267             ty               = fscal*dy11;
 268             tz               = fscal*dz11;
 269
 270             /* Update vectorial force */
 271             fix1            += tx;
 272             fiy1            += ty;
 273             fiz1            += tz;
 274             f[j_coord_offset+DIM*1+XX] -= tx;
 275             f[j_coord_offset+DIM*1+YY] -= ty;
 276             f[j_coord_offset+DIM*1+ZZ] -= tz;
 277
 278             /**************************
 279              * CALCULATE INTERACTIONS *
 280              **************************/
 281
 282             r12              = rsq12*rinv12;
 283
 284             /* EWALD ELECTROSTATICS */
 285
 286             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 287             ewrt             = r12*ewtabscale;
 288             ewitab           = ewrt;
 289             eweps            = ewrt-ewitab;
 290             ewitab           = 4*ewitab;
 291             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 292             velec            = qq12*(rinv12-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 293             felec            = qq12*rinv12*(rinvsq12-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*dx12;
 302             ty               = fscal*dy12;
 303             tz               = fscal*dz12;
 304
 305             /* Update vectorial force */
 306             fix1            += tx;
 307             fiy1            += ty;
 308             fiz1            += tz;
 309             f[j_coord_offset+DIM*2+XX] -= tx;
 310             f[j_coord_offset+DIM*2+YY] -= ty;
 311             f[j_coord_offset+DIM*2+ZZ] -= tz;
 312
 313             /**************************
 314              * CALCULATE INTERACTIONS *
 315              **************************/
 316
 317             r13              = rsq13*rinv13;
 318
 319             /* EWALD ELECTROSTATICS */
 320
 321             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 322             ewrt             = r13*ewtabscale;
 323             ewitab           = ewrt;
 324             eweps            = ewrt-ewitab;
 325             ewitab           = 4*ewitab;
 326             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 327             velec            = qq13*(rinv13-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 328             felec            = qq13*rinv13*(rinvsq13-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*dx13;
 337             ty               = fscal*dy13;
 338             tz               = fscal*dz13;
 339
 340             /* Update vectorial force */
 341             fix1            += tx;
 342             fiy1            += ty;
 343             fiz1            += tz;
 344             f[j_coord_offset+DIM*3+XX] -= tx;
 345             f[j_coord_offset+DIM*3+YY] -= ty;
 346             f[j_coord_offset+DIM*3+ZZ] -= tz;
 347
 348             /**************************
 349              * CALCULATE INTERACTIONS *
 350              **************************/
 351
 352             r21              = rsq21*rinv21;
 353
 354             /* EWALD ELECTROSTATICS */
 355
 356             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 357             ewrt             = r21*ewtabscale;
 358             ewitab           = ewrt;
 359             eweps            = ewrt-ewitab;
 360             ewitab           = 4*ewitab;
 361             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 362             velec            = qq21*(rinv21-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 363             felec            = qq21*rinv21*(rinvsq21-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*dx21;
 372             ty               = fscal*dy21;
 373             tz               = fscal*dz21;
 374
 375             /* Update vectorial force */
 376             fix2            += tx;
 377             fiy2            += ty;
 378             fiz2            += tz;
 379             f[j_coord_offset+DIM*1+XX] -= tx;
 380             f[j_coord_offset+DIM*1+YY] -= ty;
 381             f[j_coord_offset+DIM*1+ZZ] -= tz;
 382
 383             /**************************
 384              * CALCULATE INTERACTIONS *
 385              **************************/
 386
 387             r22              = rsq22*rinv22;
 388
 389             /* EWALD ELECTROSTATICS */
 390
 391             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 392             ewrt             = r22*ewtabscale;
 393             ewitab           = ewrt;
 394             eweps            = ewrt-ewitab;
 395             ewitab           = 4*ewitab;
 396             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 397             velec            = qq22*(rinv22-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 398             felec            = qq22*rinv22*(rinvsq22-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*dx22;
 407             ty               = fscal*dy22;
 408             tz               = fscal*dz22;
 409
 410             /* Update vectorial force */
 411             fix2            += tx;
 412             fiy2            += ty;
 413             fiz2            += tz;
 414             f[j_coord_offset+DIM*2+XX] -= tx;
 415             f[j_coord_offset+DIM*2+YY] -= ty;
 416             f[j_coord_offset+DIM*2+ZZ] -= tz;
 417
 418             /**************************
 419              * CALCULATE INTERACTIONS *
 420              **************************/
 421
 422             r23              = rsq23*rinv23;
 423
 424             /* EWALD ELECTROSTATICS */
 425
 426             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 427             ewrt             = r23*ewtabscale;
 428             ewitab           = ewrt;
 429             eweps            = ewrt-ewitab;
 430             ewitab           = 4*ewitab;
 431             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 432             velec            = qq23*(rinv23-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 433             felec            = qq23*rinv23*(rinvsq23-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*dx23;
 442             ty               = fscal*dy23;
 443             tz               = fscal*dz23;
 444
 445             /* Update vectorial force */
 446             fix2            += tx;
 447             fiy2            += ty;
 448             fiz2            += tz;
 449             f[j_coord_offset+DIM*3+XX] -= tx;
 450             f[j_coord_offset+DIM*3+YY] -= ty;
 451             f[j_coord_offset+DIM*3+ZZ] -= tz;
 452
 453             /**************************
 454              * CALCULATE INTERACTIONS *
 455              **************************/
 456
 457             r31              = rsq31*rinv31;
 458
 459             /* EWALD ELECTROSTATICS */
 460
 461             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 462             ewrt             = r31*ewtabscale;
 463             ewitab           = ewrt;
 464             eweps            = ewrt-ewitab;
 465             ewitab           = 4*ewitab;
 466             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 467             velec            = qq31*(rinv31-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 468             felec            = qq31*rinv31*(rinvsq31-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*dx31;
 477             ty               = fscal*dy31;
 478             tz               = fscal*dz31;
 479
 480             /* Update vectorial force */
 481             fix3            += tx;
 482             fiy3            += ty;
 483             fiz3            += tz;
 484             f[j_coord_offset+DIM*1+XX] -= tx;
 485             f[j_coord_offset+DIM*1+YY] -= ty;
 486             f[j_coord_offset+DIM*1+ZZ] -= tz;
 487
 488             /**************************
 489              * CALCULATE INTERACTIONS *
 490              **************************/
 491
 492             r32              = rsq32*rinv32;
 493
 494             /* EWALD ELECTROSTATICS */
 495
 496             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 497             ewrt             = r32*ewtabscale;
 498             ewitab           = ewrt;
 499             eweps            = ewrt-ewitab;
 500             ewitab           = 4*ewitab;
 501             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 502             velec            = qq32*(rinv32-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 503             felec            = qq32*rinv32*(rinvsq32-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*dx32;
 512             ty               = fscal*dy32;
 513             tz               = fscal*dz32;
 514
 515             /* Update vectorial force */
 516             fix3            += tx;
 517             fiy3            += ty;
 518             fiz3            += tz;
 519             f[j_coord_offset+DIM*2+XX] -= tx;
 520             f[j_coord_offset+DIM*2+YY] -= ty;
 521             f[j_coord_offset+DIM*2+ZZ] -= tz;
 522
 523             /**************************
 524              * CALCULATE INTERACTIONS *
 525              **************************/
 526
 527             r33              = rsq33*rinv33;
 528
 529             /* EWALD ELECTROSTATICS */
 530
 531             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 532             ewrt             = r33*ewtabscale;
 533             ewitab           = ewrt;
 534             eweps            = ewrt-ewitab;
 535             ewitab           = 4*ewitab;
 536             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 537             velec            = qq33*(rinv33-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 538             felec            = qq33*rinv33*(rinvsq33-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*dx33;
 547             ty               = fscal*dy33;
 548             tz               = fscal*dz33;
 549
 550             /* Update vectorial force */
 551             fix3            += tx;
 552             fiy3            += ty;
 553             fiz3            += tz;
 554             f[j_coord_offset+DIM*3+XX] -= tx;
 555             f[j_coord_offset+DIM*3+YY] -= ty;
 556             f[j_coord_offset+DIM*3+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*1+XX] += fix1;
 564         f[i_coord_offset+DIM*1+YY] += fiy1;
 565         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 566         tx                         += fix1;
 567         ty                         += fiy1;
 568         tz                         += fiz1;
 569         f[i_coord_offset+DIM*2+XX] += fix2;
 570         f[i_coord_offset+DIM*2+YY] += fiy2;
 571         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 572         tx                         += fix2;
 573         ty                         += fiy2;
 574         tz                         += fiz2;
 575         f[i_coord_offset+DIM*3+XX] += fix3;
 576         f[i_coord_offset+DIM*3+YY] += fiy3;
 577         f[i_coord_offset+DIM*3+ZZ] += fiz3;
 578         tx                         += fix3;
 579         ty                         += fiy3;
 580         tz                         += fiz3;
 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_W4W4_VF,outeriter*31 + inneriter*360);
 601 }
 602 /*
 603  * Gromacs nonbonded kernel:   nb_kernel_ElecEw_VdwNone_GeomW4W4_F_c
 604  * Electrostatics interaction: Ewald
 605  * VdW interaction:            None
 606  * Geometry:                   Water4-Water4
 607  * Calculate force/pot:        Force
 608  */
 609 void
 610 nb_kernel_ElecEw_VdwNone_GeomW4W4_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              vdwioffset1;
 626     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 627     int              vdwioffset2;
 628     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 629     int              vdwioffset3;
 630     real             ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 631     int              vdwjidx1;
 632     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
 633     int              vdwjidx2;
 634     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
 635     int              vdwjidx3;
 636     real             jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
 637     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
 638     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
 639     real             dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13,cexp1_13,cexp2_13;
 640     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
 641     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
 642     real             dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23,cexp1_23,cexp2_23;
 643     real             dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31,cexp1_31,cexp2_31;
 644     real             dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32,cexp1_32,cexp2_32;
 645     real             dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33,cexp1_33,cexp2_33;
 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     iq1              = facel*charge[inr+1];
 674     iq2              = facel*charge[inr+2];
 675     iq3              = facel*charge[inr+3];
 676
 677     jq1              = charge[inr+1];
 678     jq2              = charge[inr+2];
 679     jq3              = charge[inr+3];
 680     qq11             = iq1*jq1;
 681     qq12             = iq1*jq2;
 682     qq13             = iq1*jq3;
 683     qq21             = iq2*jq1;
 684     qq22             = iq2*jq2;
 685     qq23             = iq2*jq3;
 686     qq31             = iq3*jq1;
 687     qq32             = iq3*jq2;
 688     qq33             = iq3*jq3;
 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         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 712         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 713         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 714         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 715         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 716         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 717         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 718         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 719         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 720
 721         fix1             = 0.0;
 722         fiy1             = 0.0;
 723         fiz1             = 0.0;
 724         fix2             = 0.0;
 725         fiy2             = 0.0;
 726         fiz2             = 0.0;
 727         fix3             = 0.0;
 728         fiy3             = 0.0;
 729         fiz3             = 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             jx1              = x[j_coord_offset+DIM*1+XX];
 740             jy1              = x[j_coord_offset+DIM*1+YY];
 741             jz1              = x[j_coord_offset+DIM*1+ZZ];
 742             jx2              = x[j_coord_offset+DIM*2+XX];
 743             jy2              = x[j_coord_offset+DIM*2+YY];
 744             jz2              = x[j_coord_offset+DIM*2+ZZ];
 745             jx3              = x[j_coord_offset+DIM*3+XX];
 746             jy3              = x[j_coord_offset+DIM*3+YY];
 747             jz3              = x[j_coord_offset+DIM*3+ZZ];
 748
 749             /* Calculate displacement vector */
 750             dx11             = ix1 - jx1;
 751             dy11             = iy1 - jy1;
 752             dz11             = iz1 - jz1;
 753             dx12             = ix1 - jx2;
 754             dy12             = iy1 - jy2;
 755             dz12             = iz1 - jz2;
 756             dx13             = ix1 - jx3;
 757             dy13             = iy1 - jy3;
 758             dz13             = iz1 - jz3;
 759             dx21             = ix2 - jx1;
 760             dy21             = iy2 - jy1;
 761             dz21             = iz2 - jz1;
 762             dx22             = ix2 - jx2;
 763             dy22             = iy2 - jy2;
 764             dz22             = iz2 - jz2;
 765             dx23             = ix2 - jx3;
 766             dy23             = iy2 - jy3;
 767             dz23             = iz2 - jz3;
 768             dx31             = ix3 - jx1;
 769             dy31             = iy3 - jy1;
 770             dz31             = iz3 - jz1;
 771             dx32             = ix3 - jx2;
 772             dy32             = iy3 - jy2;
 773             dz32             = iz3 - jz2;
 774             dx33             = ix3 - jx3;
 775             dy33             = iy3 - jy3;
 776             dz33             = iz3 - jz3;
 777
 778             /* Calculate squared distance and things based on it */
 779             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 780             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 781             rsq13            = dx13*dx13+dy13*dy13+dz13*dz13;
 782             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 783             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 784             rsq23            = dx23*dx23+dy23*dy23+dz23*dz23;
 785             rsq31            = dx31*dx31+dy31*dy31+dz31*dz31;
 786             rsq32            = dx32*dx32+dy32*dy32+dz32*dz32;
 787             rsq33            = dx33*dx33+dy33*dy33+dz33*dz33;
 788
 789             rinv11           = gmx_invsqrt(rsq11);
 790             rinv12           = gmx_invsqrt(rsq12);
 791             rinv13           = gmx_invsqrt(rsq13);
 792             rinv21           = gmx_invsqrt(rsq21);
 793             rinv22           = gmx_invsqrt(rsq22);
 794             rinv23           = gmx_invsqrt(rsq23);
 795             rinv31           = gmx_invsqrt(rsq31);
 796             rinv32           = gmx_invsqrt(rsq32);
 797             rinv33           = gmx_invsqrt(rsq33);
 798
 799             rinvsq11         = rinv11*rinv11;
 800             rinvsq12         = rinv12*rinv12;
 801             rinvsq13         = rinv13*rinv13;
 802             rinvsq21         = rinv21*rinv21;
 803             rinvsq22         = rinv22*rinv22;
 804             rinvsq23         = rinv23*rinv23;
 805             rinvsq31         = rinv31*rinv31;
 806             rinvsq32         = rinv32*rinv32;
 807             rinvsq33         = rinv33*rinv33;
 808
 809             /**************************
 810              * CALCULATE INTERACTIONS *
 811              **************************/
 812
 813             r11              = rsq11*rinv11;
 814
 815             /* EWALD ELECTROSTATICS */
 816
 817             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 818             ewrt             = r11*ewtabscale;
 819             ewitab           = ewrt;
 820             eweps            = ewrt-ewitab;
 821             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 822             felec            = qq11*rinv11*(rinvsq11-felec);
 823
 824             fscal            = felec;
 825
 826             /* Calculate temporary vectorial force */
 827             tx               = fscal*dx11;
 828             ty               = fscal*dy11;
 829             tz               = fscal*dz11;
 830
 831             /* Update vectorial force */
 832             fix1            += tx;
 833             fiy1            += ty;
 834             fiz1            += tz;
 835             f[j_coord_offset+DIM*1+XX] -= tx;
 836             f[j_coord_offset+DIM*1+YY] -= ty;
 837             f[j_coord_offset+DIM*1+ZZ] -= tz;
 838
 839             /**************************
 840              * CALCULATE INTERACTIONS *
 841              **************************/
 842
 843             r12              = rsq12*rinv12;
 844
 845             /* EWALD ELECTROSTATICS */
 846
 847             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 848             ewrt             = r12*ewtabscale;
 849             ewitab           = ewrt;
 850             eweps            = ewrt-ewitab;
 851             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 852             felec            = qq12*rinv12*(rinvsq12-felec);
 853
 854             fscal            = felec;
 855
 856             /* Calculate temporary vectorial force */
 857             tx               = fscal*dx12;
 858             ty               = fscal*dy12;
 859             tz               = fscal*dz12;
 860
 861             /* Update vectorial force */
 862             fix1            += tx;
 863             fiy1            += ty;
 864             fiz1            += tz;
 865             f[j_coord_offset+DIM*2+XX] -= tx;
 866             f[j_coord_offset+DIM*2+YY] -= ty;
 867             f[j_coord_offset+DIM*2+ZZ] -= tz;
 868
 869             /**************************
 870              * CALCULATE INTERACTIONS *
 871              **************************/
 872
 873             r13              = rsq13*rinv13;
 874
 875             /* EWALD ELECTROSTATICS */
 876
 877             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 878             ewrt             = r13*ewtabscale;
 879             ewitab           = ewrt;
 880             eweps            = ewrt-ewitab;
 881             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 882             felec            = qq13*rinv13*(rinvsq13-felec);
 883
 884             fscal            = felec;
 885
 886             /* Calculate temporary vectorial force */
 887             tx               = fscal*dx13;
 888             ty               = fscal*dy13;
 889             tz               = fscal*dz13;
 890
 891             /* Update vectorial force */
 892             fix1            += tx;
 893             fiy1            += ty;
 894             fiz1            += tz;
 895             f[j_coord_offset+DIM*3+XX] -= tx;
 896             f[j_coord_offset+DIM*3+YY] -= ty;
 897             f[j_coord_offset+DIM*3+ZZ] -= tz;
 898
 899             /**************************
 900              * CALCULATE INTERACTIONS *
 901              **************************/
 902
 903             r21              = rsq21*rinv21;
 904
 905             /* EWALD ELECTROSTATICS */
 906
 907             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 908             ewrt             = r21*ewtabscale;
 909             ewitab           = ewrt;
 910             eweps            = ewrt-ewitab;
 911             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 912             felec            = qq21*rinv21*(rinvsq21-felec);
 913
 914             fscal            = felec;
 915
 916             /* Calculate temporary vectorial force */
 917             tx               = fscal*dx21;
 918             ty               = fscal*dy21;
 919             tz               = fscal*dz21;
 920
 921             /* Update vectorial force */
 922             fix2            += tx;
 923             fiy2            += ty;
 924             fiz2            += tz;
 925             f[j_coord_offset+DIM*1+XX] -= tx;
 926             f[j_coord_offset+DIM*1+YY] -= ty;
 927             f[j_coord_offset+DIM*1+ZZ] -= tz;
 928
 929             /**************************
 930              * CALCULATE INTERACTIONS *
 931              **************************/
 932
 933             r22              = rsq22*rinv22;
 934
 935             /* EWALD ELECTROSTATICS */
 936
 937             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 938             ewrt             = r22*ewtabscale;
 939             ewitab           = ewrt;
 940             eweps            = ewrt-ewitab;
 941             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 942             felec            = qq22*rinv22*(rinvsq22-felec);
 943
 944             fscal            = felec;
 945
 946             /* Calculate temporary vectorial force */
 947             tx               = fscal*dx22;
 948             ty               = fscal*dy22;
 949             tz               = fscal*dz22;
 950
 951             /* Update vectorial force */
 952             fix2            += tx;
 953             fiy2            += ty;
 954             fiz2            += tz;
 955             f[j_coord_offset+DIM*2+XX] -= tx;
 956             f[j_coord_offset+DIM*2+YY] -= ty;
 957             f[j_coord_offset+DIM*2+ZZ] -= tz;
 958
 959             /**************************
 960              * CALCULATE INTERACTIONS *
 961              **************************/
 962
 963             r23              = rsq23*rinv23;
 964
 965             /* EWALD ELECTROSTATICS */
 966
 967             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 968             ewrt             = r23*ewtabscale;
 969             ewitab           = ewrt;
 970             eweps            = ewrt-ewitab;
 971             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 972             felec            = qq23*rinv23*(rinvsq23-felec);
 973
 974             fscal            = felec;
 975
 976             /* Calculate temporary vectorial force */
 977             tx               = fscal*dx23;
 978             ty               = fscal*dy23;
 979             tz               = fscal*dz23;
 980
 981             /* Update vectorial force */
 982             fix2            += tx;
 983             fiy2            += ty;
 984             fiz2            += tz;
 985             f[j_coord_offset+DIM*3+XX] -= tx;
 986             f[j_coord_offset+DIM*3+YY] -= ty;
 987             f[j_coord_offset+DIM*3+ZZ] -= tz;
 988
 989             /**************************
 990              * CALCULATE INTERACTIONS *
 991              **************************/
 992
 993             r31              = rsq31*rinv31;
 994
 995             /* EWALD ELECTROSTATICS */
 996
 997             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 998             ewrt             = r31*ewtabscale;
 999             ewitab           = ewrt;
1000             eweps            = ewrt-ewitab;
1001             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1002             felec            = qq31*rinv31*(rinvsq31-felec);
1003
1004             fscal            = felec;
1005
1006             /* Calculate temporary vectorial force */
1007             tx               = fscal*dx31;
1008             ty               = fscal*dy31;
1009             tz               = fscal*dz31;
1010
1011             /* Update vectorial force */
1012             fix3            += tx;
1013             fiy3            += ty;
1014             fiz3            += tz;
1015             f[j_coord_offset+DIM*1+XX] -= tx;
1016             f[j_coord_offset+DIM*1+YY] -= ty;
1017             f[j_coord_offset+DIM*1+ZZ] -= tz;
1018
1019             /**************************
1020              * CALCULATE INTERACTIONS *
1021              **************************/
1022
1023             r32              = rsq32*rinv32;
1024
1025             /* EWALD ELECTROSTATICS */
1026
1027             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1028             ewrt             = r32*ewtabscale;
1029             ewitab           = ewrt;
1030             eweps            = ewrt-ewitab;
1031             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1032             felec            = qq32*rinv32*(rinvsq32-felec);
1033
1034             fscal            = felec;
1035
1036             /* Calculate temporary vectorial force */
1037             tx               = fscal*dx32;
1038             ty               = fscal*dy32;
1039             tz               = fscal*dz32;
1040
1041             /* Update vectorial force */
1042             fix3            += tx;
1043             fiy3            += ty;
1044             fiz3            += tz;
1045             f[j_coord_offset+DIM*2+XX] -= tx;
1046             f[j_coord_offset+DIM*2+YY] -= ty;
1047             f[j_coord_offset+DIM*2+ZZ] -= tz;
1048
1049             /**************************
1050              * CALCULATE INTERACTIONS *
1051              **************************/
1052
1053             r33              = rsq33*rinv33;
1054
1055             /* EWALD ELECTROSTATICS */
1056
1057             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1058             ewrt             = r33*ewtabscale;
1059             ewitab           = ewrt;
1060             eweps            = ewrt-ewitab;
1061             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1062             felec            = qq33*rinv33*(rinvsq33-felec);
1063
1064             fscal            = felec;
1065
1066             /* Calculate temporary vectorial force */
1067             tx               = fscal*dx33;
1068             ty               = fscal*dy33;
1069             tz               = fscal*dz33;
1070
1071             /* Update vectorial force */
1072             fix3            += tx;
1073             fiy3            += ty;
1074             fiz3            += tz;
1075             f[j_coord_offset+DIM*3+XX] -= tx;
1076             f[j_coord_offset+DIM*3+YY] -= ty;
1077             f[j_coord_offset+DIM*3+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*1+XX] += fix1;
1085         f[i_coord_offset+DIM*1+YY] += fiy1;
1086         f[i_coord_offset+DIM*1+ZZ] += fiz1;
1087         tx                         += fix1;
1088         ty                         += fiy1;
1089         tz                         += fiz1;
1090         f[i_coord_offset+DIM*2+XX] += fix2;
1091         f[i_coord_offset+DIM*2+YY] += fiy2;
1092         f[i_coord_offset+DIM*2+ZZ] += fiz2;
1093         tx                         += fix2;
1094         ty                         += fiy2;
1095         tz                         += fiz2;
1096         f[i_coord_offset+DIM*3+XX] += fix3;
1097         f[i_coord_offset+DIM*3+YY] += fiy3;
1098         f[i_coord_offset+DIM*3+ZZ] += fiz3;
1099         tx                         += fix3;
1100         ty                         += fiy3;
1101         tz                         += fiz3;
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_W4W4_F,outeriter*30 + inneriter*297);
1118 }