src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecRFCut_VdwNone_GeomW3P1_c.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
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  35 /*
  36  * Note: this file was generated by the GROMACS c kernel generator.
  37  */
  38 #include "config.h"
  39
  40 #include <math.h>
  41
  42 #include "../nb_kernel.h"
  43 #include "gromacs/legacyheaders/types/simple.h"
  44 #include "gromacs/math/vec.h"
  45 #include "gromacs/legacyheaders/nrnb.h"
  46
  47 /*
  48  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwNone_GeomW3P1_VF_c
  49  * Electrostatics interaction: ReactionField
  50  * VdW interaction:            None
  51  * Geometry:                   Water3-Particle
  52  * Calculate force/pot:        PotentialAndForce
  53  */
  54 void
  55 nb_kernel_ElecRFCut_VdwNone_GeomW3P1_VF_c
  56                     (t_nblist                    * gmx_restrict       nlist,
  57                      rvec                        * gmx_restrict          xx,
  58                      rvec                        * gmx_restrict          ff,
  59                      t_forcerec                  * gmx_restrict          fr,
  60                      t_mdatoms                   * gmx_restrict     mdatoms,
  61                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  62                      t_nrnb                      * gmx_restrict        nrnb)
  63 {
  64     int              i_shift_offset,i_coord_offset,j_coord_offset;
  65     int              j_index_start,j_index_end;
  66     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
  67     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
  68     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  69     real             *shiftvec,*fshift,*x,*f;
  70     int              vdwioffset0;
  71     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  72     int              vdwioffset1;
  73     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  74     int              vdwioffset2;
  75     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  76     int              vdwjidx0;
  77     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  78     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
  79     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
  80     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
  81     real             velec,felec,velecsum,facel,crf,krf,krf2;
  82     real             *charge;
  83
  84     x                = xx[0];
  85     f                = ff[0];
  86
  87     nri              = nlist->nri;
  88     iinr             = nlist->iinr;
  89     jindex           = nlist->jindex;
  90     jjnr             = nlist->jjnr;
  91     shiftidx         = nlist->shift;
  92     gid              = nlist->gid;
  93     shiftvec         = fr->shift_vec[0];
  94     fshift           = fr->fshift[0];
  95     facel            = fr->epsfac;
  96     charge           = mdatoms->chargeA;
  97     krf              = fr->ic->k_rf;
  98     krf2             = krf*2.0;
  99     crf              = fr->ic->c_rf;
 100
 101     /* Setup water-specific parameters */
 102     inr              = nlist->iinr[0];
 103     iq0              = facel*charge[inr+0];
 104     iq1              = facel*charge[inr+1];
 105     iq2              = facel*charge[inr+2];
 106
 107     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 108     rcutoff          = fr->rcoulomb;
 109     rcutoff2         = rcutoff*rcutoff;
 110
 111     outeriter        = 0;
 112     inneriter        = 0;
 113
 114     /* Start outer loop over neighborlists */
 115     for(iidx=0; iidx<nri; iidx++)
 116     {
 117         /* Load shift vector for this list */
 118         i_shift_offset   = DIM*shiftidx[iidx];
 119         shX              = shiftvec[i_shift_offset+XX];
 120         shY              = shiftvec[i_shift_offset+YY];
 121         shZ              = shiftvec[i_shift_offset+ZZ];
 122
 123         /* Load limits for loop over neighbors */
 124         j_index_start    = jindex[iidx];
 125         j_index_end      = jindex[iidx+1];
 126
 127         /* Get outer coordinate index */
 128         inr              = iinr[iidx];
 129         i_coord_offset   = DIM*inr;
 130
 131         /* Load i particle coords and add shift vector */
 132         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 133         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 134         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 135         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 136         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 137         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 138         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 139         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 140         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 141
 142         fix0             = 0.0;
 143         fiy0             = 0.0;
 144         fiz0             = 0.0;
 145         fix1             = 0.0;
 146         fiy1             = 0.0;
 147         fiz1             = 0.0;
 148         fix2             = 0.0;
 149         fiy2             = 0.0;
 150         fiz2             = 0.0;
 151
 152         /* Reset potential sums */
 153         velecsum         = 0.0;
 154
 155         /* Start inner kernel loop */
 156         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 157         {
 158             /* Get j neighbor index, and coordinate index */
 159             jnr              = jjnr[jidx];
 160             j_coord_offset   = DIM*jnr;
 161
 162             /* load j atom coordinates */
 163             jx0              = x[j_coord_offset+DIM*0+XX];
 164             jy0              = x[j_coord_offset+DIM*0+YY];
 165             jz0              = x[j_coord_offset+DIM*0+ZZ];
 166
 167             /* Calculate displacement vector */
 168             dx00             = ix0 - jx0;
 169             dy00             = iy0 - jy0;
 170             dz00             = iz0 - jz0;
 171             dx10             = ix1 - jx0;
 172             dy10             = iy1 - jy0;
 173             dz10             = iz1 - jz0;
 174             dx20             = ix2 - jx0;
 175             dy20             = iy2 - jy0;
 176             dz20             = iz2 - jz0;
 177
 178             /* Calculate squared distance and things based on it */
 179             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 180             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 181             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 182
 183             rinv00           = gmx_invsqrt(rsq00);
 184             rinv10           = gmx_invsqrt(rsq10);
 185             rinv20           = gmx_invsqrt(rsq20);
 186
 187             rinvsq00         = rinv00*rinv00;
 188             rinvsq10         = rinv10*rinv10;
 189             rinvsq20         = rinv20*rinv20;
 190
 191             /* Load parameters for j particles */
 192             jq0              = charge[jnr+0];
 193
 194             /**************************
 195              * CALCULATE INTERACTIONS *
 196              **************************/
 197
 198             if (rsq00<rcutoff2)
 199             {
 200
 201             qq00             = iq0*jq0;
 202
 203             /* REACTION-FIELD ELECTROSTATICS */
 204             velec            = qq00*(rinv00+krf*rsq00-crf);
 205             felec            = qq00*(rinv00*rinvsq00-krf2);
 206
 207             /* Update potential sums from outer loop */
 208             velecsum        += velec;
 209
 210             fscal            = felec;
 211
 212             /* Calculate temporary vectorial force */
 213             tx               = fscal*dx00;
 214             ty               = fscal*dy00;
 215             tz               = fscal*dz00;
 216
 217             /* Update vectorial force */
 218             fix0            += tx;
 219             fiy0            += ty;
 220             fiz0            += tz;
 221             f[j_coord_offset+DIM*0+XX] -= tx;
 222             f[j_coord_offset+DIM*0+YY] -= ty;
 223             f[j_coord_offset+DIM*0+ZZ] -= tz;
 224
 225             }
 226
 227             /**************************
 228              * CALCULATE INTERACTIONS *
 229              **************************/
 230
 231             if (rsq10<rcutoff2)
 232             {
 233
 234             qq10             = iq1*jq0;
 235
 236             /* REACTION-FIELD ELECTROSTATICS */
 237             velec            = qq10*(rinv10+krf*rsq10-crf);
 238             felec            = qq10*(rinv10*rinvsq10-krf2);
 239
 240             /* Update potential sums from outer loop */
 241             velecsum        += velec;
 242
 243             fscal            = felec;
 244
 245             /* Calculate temporary vectorial force */
 246             tx               = fscal*dx10;
 247             ty               = fscal*dy10;
 248             tz               = fscal*dz10;
 249
 250             /* Update vectorial force */
 251             fix1            += tx;
 252             fiy1            += ty;
 253             fiz1            += tz;
 254             f[j_coord_offset+DIM*0+XX] -= tx;
 255             f[j_coord_offset+DIM*0+YY] -= ty;
 256             f[j_coord_offset+DIM*0+ZZ] -= tz;
 257
 258             }
 259
 260             /**************************
 261              * CALCULATE INTERACTIONS *
 262              **************************/
 263
 264             if (rsq20<rcutoff2)
 265             {
 266
 267             qq20             = iq2*jq0;
 268
 269             /* REACTION-FIELD ELECTROSTATICS */
 270             velec            = qq20*(rinv20+krf*rsq20-crf);
 271             felec            = qq20*(rinv20*rinvsq20-krf2);
 272
 273             /* Update potential sums from outer loop */
 274             velecsum        += velec;
 275
 276             fscal            = felec;
 277
 278             /* Calculate temporary vectorial force */
 279             tx               = fscal*dx20;
 280             ty               = fscal*dy20;
 281             tz               = fscal*dz20;
 282
 283             /* Update vectorial force */
 284             fix2            += tx;
 285             fiy2            += ty;
 286             fiz2            += tz;
 287             f[j_coord_offset+DIM*0+XX] -= tx;
 288             f[j_coord_offset+DIM*0+YY] -= ty;
 289             f[j_coord_offset+DIM*0+ZZ] -= tz;
 290
 291             }
 292
 293             /* Inner loop uses 96 flops */
 294         }
 295         /* End of innermost loop */
 296
 297         tx = ty = tz = 0;
 298         f[i_coord_offset+DIM*0+XX] += fix0;
 299         f[i_coord_offset+DIM*0+YY] += fiy0;
 300         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 301         tx                         += fix0;
 302         ty                         += fiy0;
 303         tz                         += fiz0;
 304         f[i_coord_offset+DIM*1+XX] += fix1;
 305         f[i_coord_offset+DIM*1+YY] += fiy1;
 306         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 307         tx                         += fix1;
 308         ty                         += fiy1;
 309         tz                         += fiz1;
 310         f[i_coord_offset+DIM*2+XX] += fix2;
 311         f[i_coord_offset+DIM*2+YY] += fiy2;
 312         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 313         tx                         += fix2;
 314         ty                         += fiy2;
 315         tz                         += fiz2;
 316         fshift[i_shift_offset+XX]  += tx;
 317         fshift[i_shift_offset+YY]  += ty;
 318         fshift[i_shift_offset+ZZ]  += tz;
 319
 320         ggid                        = gid[iidx];
 321         /* Update potential energies */
 322         kernel_data->energygrp_elec[ggid] += velecsum;
 323
 324         /* Increment number of inner iterations */
 325         inneriter                  += j_index_end - j_index_start;
 326
 327         /* Outer loop uses 31 flops */
 328     }
 329
 330     /* Increment number of outer iterations */
 331     outeriter        += nri;
 332
 333     /* Update outer/inner flops */
 334
 335     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3_VF,outeriter*31 + inneriter*96);
 336 }
 337 /*
 338  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwNone_GeomW3P1_F_c
 339  * Electrostatics interaction: ReactionField
 340  * VdW interaction:            None
 341  * Geometry:                   Water3-Particle
 342  * Calculate force/pot:        Force
 343  */
 344 void
 345 nb_kernel_ElecRFCut_VdwNone_GeomW3P1_F_c
 346                     (t_nblist                    * gmx_restrict       nlist,
 347                      rvec                        * gmx_restrict          xx,
 348                      rvec                        * gmx_restrict          ff,
 349                      t_forcerec                  * gmx_restrict          fr,
 350                      t_mdatoms                   * gmx_restrict     mdatoms,
 351                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 352                      t_nrnb                      * gmx_restrict        nrnb)
 353 {
 354     int              i_shift_offset,i_coord_offset,j_coord_offset;
 355     int              j_index_start,j_index_end;
 356     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 357     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 358     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 359     real             *shiftvec,*fshift,*x,*f;
 360     int              vdwioffset0;
 361     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 362     int              vdwioffset1;
 363     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 364     int              vdwioffset2;
 365     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 366     int              vdwjidx0;
 367     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 368     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 369     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
 370     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
 371     real             velec,felec,velecsum,facel,crf,krf,krf2;
 372     real             *charge;
 373
 374     x                = xx[0];
 375     f                = ff[0];
 376
 377     nri              = nlist->nri;
 378     iinr             = nlist->iinr;
 379     jindex           = nlist->jindex;
 380     jjnr             = nlist->jjnr;
 381     shiftidx         = nlist->shift;
 382     gid              = nlist->gid;
 383     shiftvec         = fr->shift_vec[0];
 384     fshift           = fr->fshift[0];
 385     facel            = fr->epsfac;
 386     charge           = mdatoms->chargeA;
 387     krf              = fr->ic->k_rf;
 388     krf2             = krf*2.0;
 389     crf              = fr->ic->c_rf;
 390
 391     /* Setup water-specific parameters */
 392     inr              = nlist->iinr[0];
 393     iq0              = facel*charge[inr+0];
 394     iq1              = facel*charge[inr+1];
 395     iq2              = facel*charge[inr+2];
 396
 397     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 398     rcutoff          = fr->rcoulomb;
 399     rcutoff2         = rcutoff*rcutoff;
 400
 401     outeriter        = 0;
 402     inneriter        = 0;
 403
 404     /* Start outer loop over neighborlists */
 405     for(iidx=0; iidx<nri; iidx++)
 406     {
 407         /* Load shift vector for this list */
 408         i_shift_offset   = DIM*shiftidx[iidx];
 409         shX              = shiftvec[i_shift_offset+XX];
 410         shY              = shiftvec[i_shift_offset+YY];
 411         shZ              = shiftvec[i_shift_offset+ZZ];
 412
 413         /* Load limits for loop over neighbors */
 414         j_index_start    = jindex[iidx];
 415         j_index_end      = jindex[iidx+1];
 416
 417         /* Get outer coordinate index */
 418         inr              = iinr[iidx];
 419         i_coord_offset   = DIM*inr;
 420
 421         /* Load i particle coords and add shift vector */
 422         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 423         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 424         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 425         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 426         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 427         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 428         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 429         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 430         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 431
 432         fix0             = 0.0;
 433         fiy0             = 0.0;
 434         fiz0             = 0.0;
 435         fix1             = 0.0;
 436         fiy1             = 0.0;
 437         fiz1             = 0.0;
 438         fix2             = 0.0;
 439         fiy2             = 0.0;
 440         fiz2             = 0.0;
 441
 442         /* Start inner kernel loop */
 443         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 444         {
 445             /* Get j neighbor index, and coordinate index */
 446             jnr              = jjnr[jidx];
 447             j_coord_offset   = DIM*jnr;
 448
 449             /* load j atom coordinates */
 450             jx0              = x[j_coord_offset+DIM*0+XX];
 451             jy0              = x[j_coord_offset+DIM*0+YY];
 452             jz0              = x[j_coord_offset+DIM*0+ZZ];
 453
 454             /* Calculate displacement vector */
 455             dx00             = ix0 - jx0;
 456             dy00             = iy0 - jy0;
 457             dz00             = iz0 - jz0;
 458             dx10             = ix1 - jx0;
 459             dy10             = iy1 - jy0;
 460             dz10             = iz1 - jz0;
 461             dx20             = ix2 - jx0;
 462             dy20             = iy2 - jy0;
 463             dz20             = iz2 - jz0;
 464
 465             /* Calculate squared distance and things based on it */
 466             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 467             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 468             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 469
 470             rinv00           = gmx_invsqrt(rsq00);
 471             rinv10           = gmx_invsqrt(rsq10);
 472             rinv20           = gmx_invsqrt(rsq20);
 473
 474             rinvsq00         = rinv00*rinv00;
 475             rinvsq10         = rinv10*rinv10;
 476             rinvsq20         = rinv20*rinv20;
 477
 478             /* Load parameters for j particles */
 479             jq0              = charge[jnr+0];
 480
 481             /**************************
 482              * CALCULATE INTERACTIONS *
 483              **************************/
 484
 485             if (rsq00<rcutoff2)
 486             {
 487
 488             qq00             = iq0*jq0;
 489
 490             /* REACTION-FIELD ELECTROSTATICS */
 491             felec            = qq00*(rinv00*rinvsq00-krf2);
 492
 493             fscal            = felec;
 494
 495             /* Calculate temporary vectorial force */
 496             tx               = fscal*dx00;
 497             ty               = fscal*dy00;
 498             tz               = fscal*dz00;
 499
 500             /* Update vectorial force */
 501             fix0            += tx;
 502             fiy0            += ty;
 503             fiz0            += tz;
 504             f[j_coord_offset+DIM*0+XX] -= tx;
 505             f[j_coord_offset+DIM*0+YY] -= ty;
 506             f[j_coord_offset+DIM*0+ZZ] -= tz;
 507
 508             }
 509
 510             /**************************
 511              * CALCULATE INTERACTIONS *
 512              **************************/
 513
 514             if (rsq10<rcutoff2)
 515             {
 516
 517             qq10             = iq1*jq0;
 518
 519             /* REACTION-FIELD ELECTROSTATICS */
 520             felec            = qq10*(rinv10*rinvsq10-krf2);
 521
 522             fscal            = felec;
 523
 524             /* Calculate temporary vectorial force */
 525             tx               = fscal*dx10;
 526             ty               = fscal*dy10;
 527             tz               = fscal*dz10;
 528
 529             /* Update vectorial force */
 530             fix1            += tx;
 531             fiy1            += ty;
 532             fiz1            += tz;
 533             f[j_coord_offset+DIM*0+XX] -= tx;
 534             f[j_coord_offset+DIM*0+YY] -= ty;
 535             f[j_coord_offset+DIM*0+ZZ] -= tz;
 536
 537             }
 538
 539             /**************************
 540              * CALCULATE INTERACTIONS *
 541              **************************/
 542
 543             if (rsq20<rcutoff2)
 544             {
 545
 546             qq20             = iq2*jq0;
 547
 548             /* REACTION-FIELD ELECTROSTATICS */
 549             felec            = qq20*(rinv20*rinvsq20-krf2);
 550
 551             fscal            = felec;
 552
 553             /* Calculate temporary vectorial force */
 554             tx               = fscal*dx20;
 555             ty               = fscal*dy20;
 556             tz               = fscal*dz20;
 557
 558             /* Update vectorial force */
 559             fix2            += tx;
 560             fiy2            += ty;
 561             fiz2            += tz;
 562             f[j_coord_offset+DIM*0+XX] -= tx;
 563             f[j_coord_offset+DIM*0+YY] -= ty;
 564             f[j_coord_offset+DIM*0+ZZ] -= tz;
 565
 566             }
 567
 568             /* Inner loop uses 81 flops */
 569         }
 570         /* End of innermost loop */
 571
 572         tx = ty = tz = 0;
 573         f[i_coord_offset+DIM*0+XX] += fix0;
 574         f[i_coord_offset+DIM*0+YY] += fiy0;
 575         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 576         tx                         += fix0;
 577         ty                         += fiy0;
 578         tz                         += fiz0;
 579         f[i_coord_offset+DIM*1+XX] += fix1;
 580         f[i_coord_offset+DIM*1+YY] += fiy1;
 581         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 582         tx                         += fix1;
 583         ty                         += fiy1;
 584         tz                         += fiz1;
 585         f[i_coord_offset+DIM*2+XX] += fix2;
 586         f[i_coord_offset+DIM*2+YY] += fiy2;
 587         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 588         tx                         += fix2;
 589         ty                         += fiy2;
 590         tz                         += fiz2;
 591         fshift[i_shift_offset+XX]  += tx;
 592         fshift[i_shift_offset+YY]  += ty;
 593         fshift[i_shift_offset+ZZ]  += tz;
 594
 595         /* Increment number of inner iterations */
 596         inneriter                  += j_index_end - j_index_start;
 597
 598         /* Outer loop uses 30 flops */
 599     }
 600
 601     /* Increment number of outer iterations */
 602     outeriter        += nri;
 603
 604     /* Update outer/inner flops */
 605
 606     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3_F,outeriter*30 + inneriter*81);
 607 }