src/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecRFCut_VdwNone_GeomW3P1_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_ElecRFCut_VdwNone_GeomW3P1_VF_c
  35  * Electrostatics interaction: ReactionField
  36  * VdW interaction:            None
  37  * Geometry:                   Water3-Particle
  38  * Calculate force/pot:        PotentialAndForce
  39  */
  40 void
  41 nb_kernel_ElecRFCut_VdwNone_GeomW3P1_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     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
  65     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
  66     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
  67     real             velec,felec,velecsum,facel,crf,krf,krf2;
  68     real             *charge;
  69
  70     x                = xx[0];
  71     f                = ff[0];
  72
  73     nri              = nlist->nri;
  74     iinr             = nlist->iinr;
  75     jindex           = nlist->jindex;
  76     jjnr             = nlist->jjnr;
  77     shiftidx         = nlist->shift;
  78     gid              = nlist->gid;
  79     shiftvec         = fr->shift_vec[0];
  80     fshift           = fr->fshift[0];
  81     facel            = fr->epsfac;
  82     charge           = mdatoms->chargeA;
  83     krf              = fr->ic->k_rf;
  84     krf2             = krf*2.0;
  85     crf              = fr->ic->c_rf;
  86
  87     /* Setup water-specific parameters */
  88     inr              = nlist->iinr[0];
  89     iq0              = facel*charge[inr+0];
  90     iq1              = facel*charge[inr+1];
  91     iq2              = facel*charge[inr+2];
  92
  93     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
  94     rcutoff          = fr->rcoulomb;
  95     rcutoff2         = rcutoff*rcutoff;
  96
  97     outeriter        = 0;
  98     inneriter        = 0;
  99
 100     /* Start outer loop over neighborlists */
 101     for(iidx=0; iidx<nri; iidx++)
 102     {
 103         /* Load shift vector for this list */
 104         i_shift_offset   = DIM*shiftidx[iidx];
 105         shX              = shiftvec[i_shift_offset+XX];
 106         shY              = shiftvec[i_shift_offset+YY];
 107         shZ              = shiftvec[i_shift_offset+ZZ];
 108
 109         /* Load limits for loop over neighbors */
 110         j_index_start    = jindex[iidx];
 111         j_index_end      = jindex[iidx+1];
 112
 113         /* Get outer coordinate index */
 114         inr              = iinr[iidx];
 115         i_coord_offset   = DIM*inr;
 116
 117         /* Load i particle coords and add shift vector */
 118         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 119         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 120         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 121         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 122         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 123         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 124         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 125         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 126         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 127
 128         fix0             = 0.0;
 129         fiy0             = 0.0;
 130         fiz0             = 0.0;
 131         fix1             = 0.0;
 132         fiy1             = 0.0;
 133         fiz1             = 0.0;
 134         fix2             = 0.0;
 135         fiy2             = 0.0;
 136         fiz2             = 0.0;
 137
 138         /* Reset potential sums */
 139         velecsum         = 0.0;
 140
 141         /* Start inner kernel loop */
 142         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 143         {
 144             /* Get j neighbor index, and coordinate index */
 145             jnr              = jjnr[jidx];
 146             j_coord_offset   = DIM*jnr;
 147
 148             /* load j atom coordinates */
 149             jx0              = x[j_coord_offset+DIM*0+XX];
 150             jy0              = x[j_coord_offset+DIM*0+YY];
 151             jz0              = x[j_coord_offset+DIM*0+ZZ];
 152
 153             /* Calculate displacement vector */
 154             dx00             = ix0 - jx0;
 155             dy00             = iy0 - jy0;
 156             dz00             = iz0 - jz0;
 157             dx10             = ix1 - jx0;
 158             dy10             = iy1 - jy0;
 159             dz10             = iz1 - jz0;
 160             dx20             = ix2 - jx0;
 161             dy20             = iy2 - jy0;
 162             dz20             = iz2 - jz0;
 163
 164             /* Calculate squared distance and things based on it */
 165             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 166             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 167             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 168
 169             rinv00           = gmx_invsqrt(rsq00);
 170             rinv10           = gmx_invsqrt(rsq10);
 171             rinv20           = gmx_invsqrt(rsq20);
 172
 173             rinvsq00         = rinv00*rinv00;
 174             rinvsq10         = rinv10*rinv10;
 175             rinvsq20         = rinv20*rinv20;
 176
 177             /* Load parameters for j particles */
 178             jq0              = charge[jnr+0];
 179
 180             /**************************
 181              * CALCULATE INTERACTIONS *
 182              **************************/
 183
 184             if (rsq00<rcutoff2)
 185             {
 186
 187             qq00             = iq0*jq0;
 188
 189             /* REACTION-FIELD ELECTROSTATICS */
 190             velec            = qq00*(rinv00+krf*rsq00-crf);
 191             felec            = qq00*(rinv00*rinvsq00-krf2);
 192
 193             /* Update potential sums from outer loop */
 194             velecsum        += velec;
 195
 196             fscal            = felec;
 197
 198             /* Calculate temporary vectorial force */
 199             tx               = fscal*dx00;
 200             ty               = fscal*dy00;
 201             tz               = fscal*dz00;
 202
 203             /* Update vectorial force */
 204             fix0            += tx;
 205             fiy0            += ty;
 206             fiz0            += tz;
 207             f[j_coord_offset+DIM*0+XX] -= tx;
 208             f[j_coord_offset+DIM*0+YY] -= ty;
 209             f[j_coord_offset+DIM*0+ZZ] -= tz;
 210
 211             }
 212
 213             /**************************
 214              * CALCULATE INTERACTIONS *
 215              **************************/
 216
 217             if (rsq10<rcutoff2)
 218             {
 219
 220             qq10             = iq1*jq0;
 221
 222             /* REACTION-FIELD ELECTROSTATICS */
 223             velec            = qq10*(rinv10+krf*rsq10-crf);
 224             felec            = qq10*(rinv10*rinvsq10-krf2);
 225
 226             /* Update potential sums from outer loop */
 227             velecsum        += velec;
 228
 229             fscal            = felec;
 230
 231             /* Calculate temporary vectorial force */
 232             tx               = fscal*dx10;
 233             ty               = fscal*dy10;
 234             tz               = fscal*dz10;
 235
 236             /* Update vectorial force */
 237             fix1            += tx;
 238             fiy1            += ty;
 239             fiz1            += tz;
 240             f[j_coord_offset+DIM*0+XX] -= tx;
 241             f[j_coord_offset+DIM*0+YY] -= ty;
 242             f[j_coord_offset+DIM*0+ZZ] -= tz;
 243
 244             }
 245
 246             /**************************
 247              * CALCULATE INTERACTIONS *
 248              **************************/
 249
 250             if (rsq20<rcutoff2)
 251             {
 252
 253             qq20             = iq2*jq0;
 254
 255             /* REACTION-FIELD ELECTROSTATICS */
 256             velec            = qq20*(rinv20+krf*rsq20-crf);
 257             felec            = qq20*(rinv20*rinvsq20-krf2);
 258
 259             /* Update potential sums from outer loop */
 260             velecsum        += velec;
 261
 262             fscal            = felec;
 263
 264             /* Calculate temporary vectorial force */
 265             tx               = fscal*dx20;
 266             ty               = fscal*dy20;
 267             tz               = fscal*dz20;
 268
 269             /* Update vectorial force */
 270             fix2            += tx;
 271             fiy2            += ty;
 272             fiz2            += tz;
 273             f[j_coord_offset+DIM*0+XX] -= tx;
 274             f[j_coord_offset+DIM*0+YY] -= ty;
 275             f[j_coord_offset+DIM*0+ZZ] -= tz;
 276
 277             }
 278
 279             /* Inner loop uses 96 flops */
 280         }
 281         /* End of innermost loop */
 282
 283         tx = ty = tz = 0;
 284         f[i_coord_offset+DIM*0+XX] += fix0;
 285         f[i_coord_offset+DIM*0+YY] += fiy0;
 286         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 287         tx                         += fix0;
 288         ty                         += fiy0;
 289         tz                         += fiz0;
 290         f[i_coord_offset+DIM*1+XX] += fix1;
 291         f[i_coord_offset+DIM*1+YY] += fiy1;
 292         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 293         tx                         += fix1;
 294         ty                         += fiy1;
 295         tz                         += fiz1;
 296         f[i_coord_offset+DIM*2+XX] += fix2;
 297         f[i_coord_offset+DIM*2+YY] += fiy2;
 298         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 299         tx                         += fix2;
 300         ty                         += fiy2;
 301         tz                         += fiz2;
 302         fshift[i_shift_offset+XX]  += tx;
 303         fshift[i_shift_offset+YY]  += ty;
 304         fshift[i_shift_offset+ZZ]  += tz;
 305
 306         ggid                        = gid[iidx];
 307         /* Update potential energies */
 308         kernel_data->energygrp_elec[ggid] += velecsum;
 309
 310         /* Increment number of inner iterations */
 311         inneriter                  += j_index_end - j_index_start;
 312
 313         /* Outer loop uses 31 flops */
 314     }
 315
 316     /* Increment number of outer iterations */
 317     outeriter        += nri;
 318
 319     /* Update outer/inner flops */
 320
 321     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3_VF,outeriter*31 + inneriter*96);
 322 }
 323 /*
 324  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwNone_GeomW3P1_F_c
 325  * Electrostatics interaction: ReactionField
 326  * VdW interaction:            None
 327  * Geometry:                   Water3-Particle
 328  * Calculate force/pot:        Force
 329  */
 330 void
 331 nb_kernel_ElecRFCut_VdwNone_GeomW3P1_F_c
 332                     (t_nblist * gmx_restrict                nlist,
 333                      rvec * gmx_restrict                    xx,
 334                      rvec * gmx_restrict                    ff,
 335                      t_forcerec * gmx_restrict              fr,
 336                      t_mdatoms * gmx_restrict               mdatoms,
 337                      nb_kernel_data_t * gmx_restrict        kernel_data,
 338                      t_nrnb * gmx_restrict                  nrnb)
 339 {
 340     int              i_shift_offset,i_coord_offset,j_coord_offset;
 341     int              j_index_start,j_index_end;
 342     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 343     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 344     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 345     real             *shiftvec,*fshift,*x,*f;
 346     int              vdwioffset0;
 347     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 348     int              vdwioffset1;
 349     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 350     int              vdwioffset2;
 351     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 352     int              vdwjidx0;
 353     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 354     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 355     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
 356     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
 357     real             velec,felec,velecsum,facel,crf,krf,krf2;
 358     real             *charge;
 359
 360     x                = xx[0];
 361     f                = ff[0];
 362
 363     nri              = nlist->nri;
 364     iinr             = nlist->iinr;
 365     jindex           = nlist->jindex;
 366     jjnr             = nlist->jjnr;
 367     shiftidx         = nlist->shift;
 368     gid              = nlist->gid;
 369     shiftvec         = fr->shift_vec[0];
 370     fshift           = fr->fshift[0];
 371     facel            = fr->epsfac;
 372     charge           = mdatoms->chargeA;
 373     krf              = fr->ic->k_rf;
 374     krf2             = krf*2.0;
 375     crf              = fr->ic->c_rf;
 376
 377     /* Setup water-specific parameters */
 378     inr              = nlist->iinr[0];
 379     iq0              = facel*charge[inr+0];
 380     iq1              = facel*charge[inr+1];
 381     iq2              = facel*charge[inr+2];
 382
 383     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 384     rcutoff          = fr->rcoulomb;
 385     rcutoff2         = rcutoff*rcutoff;
 386
 387     outeriter        = 0;
 388     inneriter        = 0;
 389
 390     /* Start outer loop over neighborlists */
 391     for(iidx=0; iidx<nri; iidx++)
 392     {
 393         /* Load shift vector for this list */
 394         i_shift_offset   = DIM*shiftidx[iidx];
 395         shX              = shiftvec[i_shift_offset+XX];
 396         shY              = shiftvec[i_shift_offset+YY];
 397         shZ              = shiftvec[i_shift_offset+ZZ];
 398
 399         /* Load limits for loop over neighbors */
 400         j_index_start    = jindex[iidx];
 401         j_index_end      = jindex[iidx+1];
 402
 403         /* Get outer coordinate index */
 404         inr              = iinr[iidx];
 405         i_coord_offset   = DIM*inr;
 406
 407         /* Load i particle coords and add shift vector */
 408         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 409         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 410         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 411         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 412         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 413         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 414         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 415         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 416         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 417
 418         fix0             = 0.0;
 419         fiy0             = 0.0;
 420         fiz0             = 0.0;
 421         fix1             = 0.0;
 422         fiy1             = 0.0;
 423         fiz1             = 0.0;
 424         fix2             = 0.0;
 425         fiy2             = 0.0;
 426         fiz2             = 0.0;
 427
 428         /* Start inner kernel loop */
 429         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 430         {
 431             /* Get j neighbor index, and coordinate index */
 432             jnr              = jjnr[jidx];
 433             j_coord_offset   = DIM*jnr;
 434
 435             /* load j atom coordinates */
 436             jx0              = x[j_coord_offset+DIM*0+XX];
 437             jy0              = x[j_coord_offset+DIM*0+YY];
 438             jz0              = x[j_coord_offset+DIM*0+ZZ];
 439
 440             /* Calculate displacement vector */
 441             dx00             = ix0 - jx0;
 442             dy00             = iy0 - jy0;
 443             dz00             = iz0 - jz0;
 444             dx10             = ix1 - jx0;
 445             dy10             = iy1 - jy0;
 446             dz10             = iz1 - jz0;
 447             dx20             = ix2 - jx0;
 448             dy20             = iy2 - jy0;
 449             dz20             = iz2 - jz0;
 450
 451             /* Calculate squared distance and things based on it */
 452             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 453             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 454             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 455
 456             rinv00           = gmx_invsqrt(rsq00);
 457             rinv10           = gmx_invsqrt(rsq10);
 458             rinv20           = gmx_invsqrt(rsq20);
 459
 460             rinvsq00         = rinv00*rinv00;
 461             rinvsq10         = rinv10*rinv10;
 462             rinvsq20         = rinv20*rinv20;
 463
 464             /* Load parameters for j particles */
 465             jq0              = charge[jnr+0];
 466
 467             /**************************
 468              * CALCULATE INTERACTIONS *
 469              **************************/
 470
 471             if (rsq00<rcutoff2)
 472             {
 473
 474             qq00             = iq0*jq0;
 475
 476             /* REACTION-FIELD ELECTROSTATICS */
 477             felec            = qq00*(rinv00*rinvsq00-krf2);
 478
 479             fscal            = felec;
 480
 481             /* Calculate temporary vectorial force */
 482             tx               = fscal*dx00;
 483             ty               = fscal*dy00;
 484             tz               = fscal*dz00;
 485
 486             /* Update vectorial force */
 487             fix0            += tx;
 488             fiy0            += ty;
 489             fiz0            += tz;
 490             f[j_coord_offset+DIM*0+XX] -= tx;
 491             f[j_coord_offset+DIM*0+YY] -= ty;
 492             f[j_coord_offset+DIM*0+ZZ] -= tz;
 493
 494             }
 495
 496             /**************************
 497              * CALCULATE INTERACTIONS *
 498              **************************/
 499
 500             if (rsq10<rcutoff2)
 501             {
 502
 503             qq10             = iq1*jq0;
 504
 505             /* REACTION-FIELD ELECTROSTATICS */
 506             felec            = qq10*(rinv10*rinvsq10-krf2);
 507
 508             fscal            = felec;
 509
 510             /* Calculate temporary vectorial force */
 511             tx               = fscal*dx10;
 512             ty               = fscal*dy10;
 513             tz               = fscal*dz10;
 514
 515             /* Update vectorial force */
 516             fix1            += tx;
 517             fiy1            += ty;
 518             fiz1            += tz;
 519             f[j_coord_offset+DIM*0+XX] -= tx;
 520             f[j_coord_offset+DIM*0+YY] -= ty;
 521             f[j_coord_offset+DIM*0+ZZ] -= tz;
 522
 523             }
 524
 525             /**************************
 526              * CALCULATE INTERACTIONS *
 527              **************************/
 528
 529             if (rsq20<rcutoff2)
 530             {
 531
 532             qq20             = iq2*jq0;
 533
 534             /* REACTION-FIELD ELECTROSTATICS */
 535             felec            = qq20*(rinv20*rinvsq20-krf2);
 536
 537             fscal            = felec;
 538
 539             /* Calculate temporary vectorial force */
 540             tx               = fscal*dx20;
 541             ty               = fscal*dy20;
 542             tz               = fscal*dz20;
 543
 544             /* Update vectorial force */
 545             fix2            += tx;
 546             fiy2            += ty;
 547             fiz2            += tz;
 548             f[j_coord_offset+DIM*0+XX] -= tx;
 549             f[j_coord_offset+DIM*0+YY] -= ty;
 550             f[j_coord_offset+DIM*0+ZZ] -= tz;
 551
 552             }
 553
 554             /* Inner loop uses 81 flops */
 555         }
 556         /* End of innermost loop */
 557
 558         tx = ty = tz = 0;
 559         f[i_coord_offset+DIM*0+XX] += fix0;
 560         f[i_coord_offset+DIM*0+YY] += fiy0;
 561         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 562         tx                         += fix0;
 563         ty                         += fiy0;
 564         tz                         += fiz0;
 565         f[i_coord_offset+DIM*1+XX] += fix1;
 566         f[i_coord_offset+DIM*1+YY] += fiy1;
 567         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 568         tx                         += fix1;
 569         ty                         += fiy1;
 570         tz                         += fiz1;
 571         f[i_coord_offset+DIM*2+XX] += fix2;
 572         f[i_coord_offset+DIM*2+YY] += fiy2;
 573         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 574         tx                         += fix2;
 575         ty                         += fiy2;
 576         tz                         += fiz2;
 577         fshift[i_shift_offset+XX]  += tx;
 578         fshift[i_shift_offset+YY]  += ty;
 579         fshift[i_shift_offset+ZZ]  += tz;
 580
 581         /* Increment number of inner iterations */
 582         inneriter                  += j_index_end - j_index_start;
 583
 584         /* Outer loop uses 30 flops */
 585     }
 586
 587     /* Increment number of outer iterations */
 588     outeriter        += nri;
 589
 590     /* Update outer/inner flops */
 591
 592     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3_F,outeriter*30 + inneriter*81);
 593 }