src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecRF_VdwNone_GeomW4P1_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_ElecRF_VdwNone_GeomW4P1_VF_c
  49  * Electrostatics interaction: ReactionField
  50  * VdW interaction:            None
  51  * Geometry:                   Water4-Particle
  52  * Calculate force/pot:        PotentialAndForce
  53  */
  54 void
  55 nb_kernel_ElecRF_VdwNone_GeomW4P1_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              vdwioffset1;
  71     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  72     int              vdwioffset2;
  73     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  74     int              vdwioffset3;
  75     real             ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  76     int              vdwjidx0;
  77     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  78     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
  79     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
  80     real             dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30,cexp1_30,cexp2_30;
  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     iq1              = facel*charge[inr+1];
 104     iq2              = facel*charge[inr+2];
 105     iq3              = facel*charge[inr+3];
 106
 107     outeriter        = 0;
 108     inneriter        = 0;
 109
 110     /* Start outer loop over neighborlists */
 111     for(iidx=0; iidx<nri; iidx++)
 112     {
 113         /* Load shift vector for this list */
 114         i_shift_offset   = DIM*shiftidx[iidx];
 115         shX              = shiftvec[i_shift_offset+XX];
 116         shY              = shiftvec[i_shift_offset+YY];
 117         shZ              = shiftvec[i_shift_offset+ZZ];
 118
 119         /* Load limits for loop over neighbors */
 120         j_index_start    = jindex[iidx];
 121         j_index_end      = jindex[iidx+1];
 122
 123         /* Get outer coordinate index */
 124         inr              = iinr[iidx];
 125         i_coord_offset   = DIM*inr;
 126
 127         /* Load i particle coords and add shift vector */
 128         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 129         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 130         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 131         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 132         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 133         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 134         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 135         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 136         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 137
 138         fix1             = 0.0;
 139         fiy1             = 0.0;
 140         fiz1             = 0.0;
 141         fix2             = 0.0;
 142         fiy2             = 0.0;
 143         fiz2             = 0.0;
 144         fix3             = 0.0;
 145         fiy3             = 0.0;
 146         fiz3             = 0.0;
 147
 148         /* Reset potential sums */
 149         velecsum         = 0.0;
 150
 151         /* Start inner kernel loop */
 152         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 153         {
 154             /* Get j neighbor index, and coordinate index */
 155             jnr              = jjnr[jidx];
 156             j_coord_offset   = DIM*jnr;
 157
 158             /* load j atom coordinates */
 159             jx0              = x[j_coord_offset+DIM*0+XX];
 160             jy0              = x[j_coord_offset+DIM*0+YY];
 161             jz0              = x[j_coord_offset+DIM*0+ZZ];
 162
 163             /* Calculate displacement vector */
 164             dx10             = ix1 - jx0;
 165             dy10             = iy1 - jy0;
 166             dz10             = iz1 - jz0;
 167             dx20             = ix2 - jx0;
 168             dy20             = iy2 - jy0;
 169             dz20             = iz2 - jz0;
 170             dx30             = ix3 - jx0;
 171             dy30             = iy3 - jy0;
 172             dz30             = iz3 - jz0;
 173
 174             /* Calculate squared distance and things based on it */
 175             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 176             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 177             rsq30            = dx30*dx30+dy30*dy30+dz30*dz30;
 178
 179             rinv10           = gmx_invsqrt(rsq10);
 180             rinv20           = gmx_invsqrt(rsq20);
 181             rinv30           = gmx_invsqrt(rsq30);
 182
 183             rinvsq10         = rinv10*rinv10;
 184             rinvsq20         = rinv20*rinv20;
 185             rinvsq30         = rinv30*rinv30;
 186
 187             /* Load parameters for j particles */
 188             jq0              = charge[jnr+0];
 189
 190             /**************************
 191              * CALCULATE INTERACTIONS *
 192              **************************/
 193
 194             qq10             = iq1*jq0;
 195
 196             /* REACTION-FIELD ELECTROSTATICS */
 197             velec            = qq10*(rinv10+krf*rsq10-crf);
 198             felec            = qq10*(rinv10*rinvsq10-krf2);
 199
 200             /* Update potential sums from outer loop */
 201             velecsum        += velec;
 202
 203             fscal            = felec;
 204
 205             /* Calculate temporary vectorial force */
 206             tx               = fscal*dx10;
 207             ty               = fscal*dy10;
 208             tz               = fscal*dz10;
 209
 210             /* Update vectorial force */
 211             fix1            += tx;
 212             fiy1            += ty;
 213             fiz1            += tz;
 214             f[j_coord_offset+DIM*0+XX] -= tx;
 215             f[j_coord_offset+DIM*0+YY] -= ty;
 216             f[j_coord_offset+DIM*0+ZZ] -= tz;
 217
 218             /**************************
 219              * CALCULATE INTERACTIONS *
 220              **************************/
 221
 222             qq20             = iq2*jq0;
 223
 224             /* REACTION-FIELD ELECTROSTATICS */
 225             velec            = qq20*(rinv20+krf*rsq20-crf);
 226             felec            = qq20*(rinv20*rinvsq20-krf2);
 227
 228             /* Update potential sums from outer loop */
 229             velecsum        += velec;
 230
 231             fscal            = felec;
 232
 233             /* Calculate temporary vectorial force */
 234             tx               = fscal*dx20;
 235             ty               = fscal*dy20;
 236             tz               = fscal*dz20;
 237
 238             /* Update vectorial force */
 239             fix2            += tx;
 240             fiy2            += ty;
 241             fiz2            += tz;
 242             f[j_coord_offset+DIM*0+XX] -= tx;
 243             f[j_coord_offset+DIM*0+YY] -= ty;
 244             f[j_coord_offset+DIM*0+ZZ] -= tz;
 245
 246             /**************************
 247              * CALCULATE INTERACTIONS *
 248              **************************/
 249
 250             qq30             = iq3*jq0;
 251
 252             /* REACTION-FIELD ELECTROSTATICS */
 253             velec            = qq30*(rinv30+krf*rsq30-crf);
 254             felec            = qq30*(rinv30*rinvsq30-krf2);
 255
 256             /* Update potential sums from outer loop */
 257             velecsum        += velec;
 258
 259             fscal            = felec;
 260
 261             /* Calculate temporary vectorial force */
 262             tx               = fscal*dx30;
 263             ty               = fscal*dy30;
 264             tz               = fscal*dz30;
 265
 266             /* Update vectorial force */
 267             fix3            += tx;
 268             fiy3            += ty;
 269             fiz3            += tz;
 270             f[j_coord_offset+DIM*0+XX] -= tx;
 271             f[j_coord_offset+DIM*0+YY] -= ty;
 272             f[j_coord_offset+DIM*0+ZZ] -= tz;
 273
 274             /* Inner loop uses 96 flops */
 275         }
 276         /* End of innermost loop */
 277
 278         tx = ty = tz = 0;
 279         f[i_coord_offset+DIM*1+XX] += fix1;
 280         f[i_coord_offset+DIM*1+YY] += fiy1;
 281         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 282         tx                         += fix1;
 283         ty                         += fiy1;
 284         tz                         += fiz1;
 285         f[i_coord_offset+DIM*2+XX] += fix2;
 286         f[i_coord_offset+DIM*2+YY] += fiy2;
 287         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 288         tx                         += fix2;
 289         ty                         += fiy2;
 290         tz                         += fiz2;
 291         f[i_coord_offset+DIM*3+XX] += fix3;
 292         f[i_coord_offset+DIM*3+YY] += fiy3;
 293         f[i_coord_offset+DIM*3+ZZ] += fiz3;
 294         tx                         += fix3;
 295         ty                         += fiy3;
 296         tz                         += fiz3;
 297         fshift[i_shift_offset+XX]  += tx;
 298         fshift[i_shift_offset+YY]  += ty;
 299         fshift[i_shift_offset+ZZ]  += tz;
 300
 301         ggid                        = gid[iidx];
 302         /* Update potential energies */
 303         kernel_data->energygrp_elec[ggid] += velecsum;
 304
 305         /* Increment number of inner iterations */
 306         inneriter                  += j_index_end - j_index_start;
 307
 308         /* Outer loop uses 31 flops */
 309     }
 310
 311     /* Increment number of outer iterations */
 312     outeriter        += nri;
 313
 314     /* Update outer/inner flops */
 315
 316     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4_VF,outeriter*31 + inneriter*96);
 317 }
 318 /*
 319  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwNone_GeomW4P1_F_c
 320  * Electrostatics interaction: ReactionField
 321  * VdW interaction:            None
 322  * Geometry:                   Water4-Particle
 323  * Calculate force/pot:        Force
 324  */
 325 void
 326 nb_kernel_ElecRF_VdwNone_GeomW4P1_F_c
 327                     (t_nblist                    * gmx_restrict       nlist,
 328                      rvec                        * gmx_restrict          xx,
 329                      rvec                        * gmx_restrict          ff,
 330                      t_forcerec                  * gmx_restrict          fr,
 331                      t_mdatoms                   * gmx_restrict     mdatoms,
 332                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 333                      t_nrnb                      * gmx_restrict        nrnb)
 334 {
 335     int              i_shift_offset,i_coord_offset,j_coord_offset;
 336     int              j_index_start,j_index_end;
 337     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 338     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 339     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 340     real             *shiftvec,*fshift,*x,*f;
 341     int              vdwioffset1;
 342     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 343     int              vdwioffset2;
 344     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 345     int              vdwioffset3;
 346     real             ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 347     int              vdwjidx0;
 348     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 349     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
 350     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
 351     real             dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30,cexp1_30,cexp2_30;
 352     real             velec,felec,velecsum,facel,crf,krf,krf2;
 353     real             *charge;
 354
 355     x                = xx[0];
 356     f                = ff[0];
 357
 358     nri              = nlist->nri;
 359     iinr             = nlist->iinr;
 360     jindex           = nlist->jindex;
 361     jjnr             = nlist->jjnr;
 362     shiftidx         = nlist->shift;
 363     gid              = nlist->gid;
 364     shiftvec         = fr->shift_vec[0];
 365     fshift           = fr->fshift[0];
 366     facel            = fr->epsfac;
 367     charge           = mdatoms->chargeA;
 368     krf              = fr->ic->k_rf;
 369     krf2             = krf*2.0;
 370     crf              = fr->ic->c_rf;
 371
 372     /* Setup water-specific parameters */
 373     inr              = nlist->iinr[0];
 374     iq1              = facel*charge[inr+1];
 375     iq2              = facel*charge[inr+2];
 376     iq3              = facel*charge[inr+3];
 377
 378     outeriter        = 0;
 379     inneriter        = 0;
 380
 381     /* Start outer loop over neighborlists */
 382     for(iidx=0; iidx<nri; iidx++)
 383     {
 384         /* Load shift vector for this list */
 385         i_shift_offset   = DIM*shiftidx[iidx];
 386         shX              = shiftvec[i_shift_offset+XX];
 387         shY              = shiftvec[i_shift_offset+YY];
 388         shZ              = shiftvec[i_shift_offset+ZZ];
 389
 390         /* Load limits for loop over neighbors */
 391         j_index_start    = jindex[iidx];
 392         j_index_end      = jindex[iidx+1];
 393
 394         /* Get outer coordinate index */
 395         inr              = iinr[iidx];
 396         i_coord_offset   = DIM*inr;
 397
 398         /* Load i particle coords and add shift vector */
 399         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 400         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 401         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 402         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 403         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 404         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 405         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 406         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 407         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 408
 409         fix1             = 0.0;
 410         fiy1             = 0.0;
 411         fiz1             = 0.0;
 412         fix2             = 0.0;
 413         fiy2             = 0.0;
 414         fiz2             = 0.0;
 415         fix3             = 0.0;
 416         fiy3             = 0.0;
 417         fiz3             = 0.0;
 418
 419         /* Start inner kernel loop */
 420         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 421         {
 422             /* Get j neighbor index, and coordinate index */
 423             jnr              = jjnr[jidx];
 424             j_coord_offset   = DIM*jnr;
 425
 426             /* load j atom coordinates */
 427             jx0              = x[j_coord_offset+DIM*0+XX];
 428             jy0              = x[j_coord_offset+DIM*0+YY];
 429             jz0              = x[j_coord_offset+DIM*0+ZZ];
 430
 431             /* Calculate displacement vector */
 432             dx10             = ix1 - jx0;
 433             dy10             = iy1 - jy0;
 434             dz10             = iz1 - jz0;
 435             dx20             = ix2 - jx0;
 436             dy20             = iy2 - jy0;
 437             dz20             = iz2 - jz0;
 438             dx30             = ix3 - jx0;
 439             dy30             = iy3 - jy0;
 440             dz30             = iz3 - jz0;
 441
 442             /* Calculate squared distance and things based on it */
 443             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 444             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 445             rsq30            = dx30*dx30+dy30*dy30+dz30*dz30;
 446
 447             rinv10           = gmx_invsqrt(rsq10);
 448             rinv20           = gmx_invsqrt(rsq20);
 449             rinv30           = gmx_invsqrt(rsq30);
 450
 451             rinvsq10         = rinv10*rinv10;
 452             rinvsq20         = rinv20*rinv20;
 453             rinvsq30         = rinv30*rinv30;
 454
 455             /* Load parameters for j particles */
 456             jq0              = charge[jnr+0];
 457
 458             /**************************
 459              * CALCULATE INTERACTIONS *
 460              **************************/
 461
 462             qq10             = iq1*jq0;
 463
 464             /* REACTION-FIELD ELECTROSTATICS */
 465             felec            = qq10*(rinv10*rinvsq10-krf2);
 466
 467             fscal            = felec;
 468
 469             /* Calculate temporary vectorial force */
 470             tx               = fscal*dx10;
 471             ty               = fscal*dy10;
 472             tz               = fscal*dz10;
 473
 474             /* Update vectorial force */
 475             fix1            += tx;
 476             fiy1            += ty;
 477             fiz1            += tz;
 478             f[j_coord_offset+DIM*0+XX] -= tx;
 479             f[j_coord_offset+DIM*0+YY] -= ty;
 480             f[j_coord_offset+DIM*0+ZZ] -= tz;
 481
 482             /**************************
 483              * CALCULATE INTERACTIONS *
 484              **************************/
 485
 486             qq20             = iq2*jq0;
 487
 488             /* REACTION-FIELD ELECTROSTATICS */
 489             felec            = qq20*(rinv20*rinvsq20-krf2);
 490
 491             fscal            = felec;
 492
 493             /* Calculate temporary vectorial force */
 494             tx               = fscal*dx20;
 495             ty               = fscal*dy20;
 496             tz               = fscal*dz20;
 497
 498             /* Update vectorial force */
 499             fix2            += tx;
 500             fiy2            += ty;
 501             fiz2            += tz;
 502             f[j_coord_offset+DIM*0+XX] -= tx;
 503             f[j_coord_offset+DIM*0+YY] -= ty;
 504             f[j_coord_offset+DIM*0+ZZ] -= tz;
 505
 506             /**************************
 507              * CALCULATE INTERACTIONS *
 508              **************************/
 509
 510             qq30             = iq3*jq0;
 511
 512             /* REACTION-FIELD ELECTROSTATICS */
 513             felec            = qq30*(rinv30*rinvsq30-krf2);
 514
 515             fscal            = felec;
 516
 517             /* Calculate temporary vectorial force */
 518             tx               = fscal*dx30;
 519             ty               = fscal*dy30;
 520             tz               = fscal*dz30;
 521
 522             /* Update vectorial force */
 523             fix3            += tx;
 524             fiy3            += ty;
 525             fiz3            += tz;
 526             f[j_coord_offset+DIM*0+XX] -= tx;
 527             f[j_coord_offset+DIM*0+YY] -= ty;
 528             f[j_coord_offset+DIM*0+ZZ] -= tz;
 529
 530             /* Inner loop uses 81 flops */
 531         }
 532         /* End of innermost loop */
 533
 534         tx = ty = tz = 0;
 535         f[i_coord_offset+DIM*1+XX] += fix1;
 536         f[i_coord_offset+DIM*1+YY] += fiy1;
 537         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 538         tx                         += fix1;
 539         ty                         += fiy1;
 540         tz                         += fiz1;
 541         f[i_coord_offset+DIM*2+XX] += fix2;
 542         f[i_coord_offset+DIM*2+YY] += fiy2;
 543         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 544         tx                         += fix2;
 545         ty                         += fiy2;
 546         tz                         += fiz2;
 547         f[i_coord_offset+DIM*3+XX] += fix3;
 548         f[i_coord_offset+DIM*3+YY] += fiy3;
 549         f[i_coord_offset+DIM*3+ZZ] += fiz3;
 550         tx                         += fix3;
 551         ty                         += fiy3;
 552         tz                         += fiz3;
 553         fshift[i_shift_offset+XX]  += tx;
 554         fshift[i_shift_offset+YY]  += ty;
 555         fshift[i_shift_offset+ZZ]  += tz;
 556
 557         /* Increment number of inner iterations */
 558         inneriter                  += j_index_end - j_index_start;
 559
 560         /* Outer loop uses 30 flops */
 561     }
 562
 563     /* Increment number of outer iterations */
 564     outeriter        += nri;
 565
 566     /* Update outer/inner flops */
 567
 568     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4_F,outeriter*30 + inneriter*81);
 569 }