src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecRF_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.
  13  *
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  35 /*
  36  * Note: this file was generated by the GROMACS c kernel generator.
  37  */
  38 #ifdef HAVE_CONFIG_H
  39 #include <config.h>
  40 #endif
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "types/simple.h"
  46 #include "gromacs/math/vec.h"
  47 #include "nrnb.h"
  48
  49 /*
  50  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwNone_GeomW3P1_VF_c
  51  * Electrostatics interaction: ReactionField
  52  * VdW interaction:            None
  53  * Geometry:                   Water3-Particle
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecRF_VdwNone_GeomW3P1_VF_c
  58                     (t_nblist                    * gmx_restrict       nlist,
  59                      rvec                        * gmx_restrict          xx,
  60                      rvec                        * gmx_restrict          ff,
  61                      t_forcerec                  * gmx_restrict          fr,
  62                      t_mdatoms                   * gmx_restrict     mdatoms,
  63                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  64                      t_nrnb                      * gmx_restrict        nrnb)
  65 {
  66     int              i_shift_offset,i_coord_offset,j_coord_offset;
  67     int              j_index_start,j_index_end;
  68     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
  69     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
  70     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  71     real             *shiftvec,*fshift,*x,*f;
  72     int              vdwioffset0;
  73     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  74     int              vdwioffset1;
  75     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  76     int              vdwioffset2;
  77     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  78     int              vdwjidx0;
  79     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  80     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
  81     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
  82     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
  83     real             velec,felec,velecsum,facel,crf,krf,krf2;
  84     real             *charge;
  85
  86     x                = xx[0];
  87     f                = ff[0];
  88
  89     nri              = nlist->nri;
  90     iinr             = nlist->iinr;
  91     jindex           = nlist->jindex;
  92     jjnr             = nlist->jjnr;
  93     shiftidx         = nlist->shift;
  94     gid              = nlist->gid;
  95     shiftvec         = fr->shift_vec[0];
  96     fshift           = fr->fshift[0];
  97     facel            = fr->epsfac;
  98     charge           = mdatoms->chargeA;
  99     krf              = fr->ic->k_rf;
 100     krf2             = krf*2.0;
 101     crf              = fr->ic->c_rf;
 102
 103     /* Setup water-specific parameters */
 104     inr              = nlist->iinr[0];
 105     iq0              = facel*charge[inr+0];
 106     iq1              = facel*charge[inr+1];
 107     iq2              = facel*charge[inr+2];
 108
 109     outeriter        = 0;
 110     inneriter        = 0;
 111
 112     /* Start outer loop over neighborlists */
 113     for(iidx=0; iidx<nri; iidx++)
 114     {
 115         /* Load shift vector for this list */
 116         i_shift_offset   = DIM*shiftidx[iidx];
 117         shX              = shiftvec[i_shift_offset+XX];
 118         shY              = shiftvec[i_shift_offset+YY];
 119         shZ              = shiftvec[i_shift_offset+ZZ];
 120
 121         /* Load limits for loop over neighbors */
 122         j_index_start    = jindex[iidx];
 123         j_index_end      = jindex[iidx+1];
 124
 125         /* Get outer coordinate index */
 126         inr              = iinr[iidx];
 127         i_coord_offset   = DIM*inr;
 128
 129         /* Load i particle coords and add shift vector */
 130         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 131         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 132         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 133         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 134         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 135         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 136         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 137         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 138         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 139
 140         fix0             = 0.0;
 141         fiy0             = 0.0;
 142         fiz0             = 0.0;
 143         fix1             = 0.0;
 144         fiy1             = 0.0;
 145         fiz1             = 0.0;
 146         fix2             = 0.0;
 147         fiy2             = 0.0;
 148         fiz2             = 0.0;
 149
 150         /* Reset potential sums */
 151         velecsum         = 0.0;
 152
 153         /* Start inner kernel loop */
 154         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 155         {
 156             /* Get j neighbor index, and coordinate index */
 157             jnr              = jjnr[jidx];
 158             j_coord_offset   = DIM*jnr;
 159
 160             /* load j atom coordinates */
 161             jx0              = x[j_coord_offset+DIM*0+XX];
 162             jy0              = x[j_coord_offset+DIM*0+YY];
 163             jz0              = x[j_coord_offset+DIM*0+ZZ];
 164
 165             /* Calculate displacement vector */
 166             dx00             = ix0 - jx0;
 167             dy00             = iy0 - jy0;
 168             dz00             = iz0 - jz0;
 169             dx10             = ix1 - jx0;
 170             dy10             = iy1 - jy0;
 171             dz10             = iz1 - jz0;
 172             dx20             = ix2 - jx0;
 173             dy20             = iy2 - jy0;
 174             dz20             = iz2 - jz0;
 175
 176             /* Calculate squared distance and things based on it */
 177             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 178             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 179             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 180
 181             rinv00           = gmx_invsqrt(rsq00);
 182             rinv10           = gmx_invsqrt(rsq10);
 183             rinv20           = gmx_invsqrt(rsq20);
 184
 185             rinvsq00         = rinv00*rinv00;
 186             rinvsq10         = rinv10*rinv10;
 187             rinvsq20         = rinv20*rinv20;
 188
 189             /* Load parameters for j particles */
 190             jq0              = charge[jnr+0];
 191
 192             /**************************
 193              * CALCULATE INTERACTIONS *
 194              **************************/
 195
 196             qq00             = iq0*jq0;
 197
 198             /* REACTION-FIELD ELECTROSTATICS */
 199             velec            = qq00*(rinv00+krf*rsq00-crf);
 200             felec            = qq00*(rinv00*rinvsq00-krf2);
 201
 202             /* Update potential sums from outer loop */
 203             velecsum        += velec;
 204
 205             fscal            = felec;
 206
 207             /* Calculate temporary vectorial force */
 208             tx               = fscal*dx00;
 209             ty               = fscal*dy00;
 210             tz               = fscal*dz00;
 211
 212             /* Update vectorial force */
 213             fix0            += tx;
 214             fiy0            += ty;
 215             fiz0            += tz;
 216             f[j_coord_offset+DIM*0+XX] -= tx;
 217             f[j_coord_offset+DIM*0+YY] -= ty;
 218             f[j_coord_offset+DIM*0+ZZ] -= tz;
 219
 220             /**************************
 221              * CALCULATE INTERACTIONS *
 222              **************************/
 223
 224             qq10             = iq1*jq0;
 225
 226             /* REACTION-FIELD ELECTROSTATICS */
 227             velec            = qq10*(rinv10+krf*rsq10-crf);
 228             felec            = qq10*(rinv10*rinvsq10-krf2);
 229
 230             /* Update potential sums from outer loop */
 231             velecsum        += velec;
 232
 233             fscal            = felec;
 234
 235             /* Calculate temporary vectorial force */
 236             tx               = fscal*dx10;
 237             ty               = fscal*dy10;
 238             tz               = fscal*dz10;
 239
 240             /* Update vectorial force */
 241             fix1            += tx;
 242             fiy1            += ty;
 243             fiz1            += tz;
 244             f[j_coord_offset+DIM*0+XX] -= tx;
 245             f[j_coord_offset+DIM*0+YY] -= ty;
 246             f[j_coord_offset+DIM*0+ZZ] -= tz;
 247
 248             /**************************
 249              * CALCULATE INTERACTIONS *
 250              **************************/
 251
 252             qq20             = iq2*jq0;
 253
 254             /* REACTION-FIELD ELECTROSTATICS */
 255             velec            = qq20*(rinv20+krf*rsq20-crf);
 256             felec            = qq20*(rinv20*rinvsq20-krf2);
 257
 258             /* Update potential sums from outer loop */
 259             velecsum        += velec;
 260
 261             fscal            = felec;
 262
 263             /* Calculate temporary vectorial force */
 264             tx               = fscal*dx20;
 265             ty               = fscal*dy20;
 266             tz               = fscal*dz20;
 267
 268             /* Update vectorial force */
 269             fix2            += tx;
 270             fiy2            += ty;
 271             fiz2            += tz;
 272             f[j_coord_offset+DIM*0+XX] -= tx;
 273             f[j_coord_offset+DIM*0+YY] -= ty;
 274             f[j_coord_offset+DIM*0+ZZ] -= tz;
 275
 276             /* Inner loop uses 96 flops */
 277         }
 278         /* End of innermost loop */
 279
 280         tx = ty = tz = 0;
 281         f[i_coord_offset+DIM*0+XX] += fix0;
 282         f[i_coord_offset+DIM*0+YY] += fiy0;
 283         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 284         tx                         += fix0;
 285         ty                         += fiy0;
 286         tz                         += fiz0;
 287         f[i_coord_offset+DIM*1+XX] += fix1;
 288         f[i_coord_offset+DIM*1+YY] += fiy1;
 289         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 290         tx                         += fix1;
 291         ty                         += fiy1;
 292         tz                         += fiz1;
 293         f[i_coord_offset+DIM*2+XX] += fix2;
 294         f[i_coord_offset+DIM*2+YY] += fiy2;
 295         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 296         tx                         += fix2;
 297         ty                         += fiy2;
 298         tz                         += fiz2;
 299         fshift[i_shift_offset+XX]  += tx;
 300         fshift[i_shift_offset+YY]  += ty;
 301         fshift[i_shift_offset+ZZ]  += tz;
 302
 303         ggid                        = gid[iidx];
 304         /* Update potential energies */
 305         kernel_data->energygrp_elec[ggid] += velecsum;
 306
 307         /* Increment number of inner iterations */
 308         inneriter                  += j_index_end - j_index_start;
 309
 310         /* Outer loop uses 31 flops */
 311     }
 312
 313     /* Increment number of outer iterations */
 314     outeriter        += nri;
 315
 316     /* Update outer/inner flops */
 317
 318     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3_VF,outeriter*31 + inneriter*96);
 319 }
 320 /*
 321  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwNone_GeomW3P1_F_c
 322  * Electrostatics interaction: ReactionField
 323  * VdW interaction:            None
 324  * Geometry:                   Water3-Particle
 325  * Calculate force/pot:        Force
 326  */
 327 void
 328 nb_kernel_ElecRF_VdwNone_GeomW3P1_F_c
 329                     (t_nblist                    * gmx_restrict       nlist,
 330                      rvec                        * gmx_restrict          xx,
 331                      rvec                        * gmx_restrict          ff,
 332                      t_forcerec                  * gmx_restrict          fr,
 333                      t_mdatoms                   * gmx_restrict     mdatoms,
 334                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 335                      t_nrnb                      * gmx_restrict        nrnb)
 336 {
 337     int              i_shift_offset,i_coord_offset,j_coord_offset;
 338     int              j_index_start,j_index_end;
 339     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 340     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 341     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 342     real             *shiftvec,*fshift,*x,*f;
 343     int              vdwioffset0;
 344     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 345     int              vdwioffset1;
 346     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 347     int              vdwioffset2;
 348     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 349     int              vdwjidx0;
 350     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 351     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 352     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
 353     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
 354     real             velec,felec,velecsum,facel,crf,krf,krf2;
 355     real             *charge;
 356
 357     x                = xx[0];
 358     f                = ff[0];
 359
 360     nri              = nlist->nri;
 361     iinr             = nlist->iinr;
 362     jindex           = nlist->jindex;
 363     jjnr             = nlist->jjnr;
 364     shiftidx         = nlist->shift;
 365     gid              = nlist->gid;
 366     shiftvec         = fr->shift_vec[0];
 367     fshift           = fr->fshift[0];
 368     facel            = fr->epsfac;
 369     charge           = mdatoms->chargeA;
 370     krf              = fr->ic->k_rf;
 371     krf2             = krf*2.0;
 372     crf              = fr->ic->c_rf;
 373
 374     /* Setup water-specific parameters */
 375     inr              = nlist->iinr[0];
 376     iq0              = facel*charge[inr+0];
 377     iq1              = facel*charge[inr+1];
 378     iq2              = facel*charge[inr+2];
 379
 380     outeriter        = 0;
 381     inneriter        = 0;
 382
 383     /* Start outer loop over neighborlists */
 384     for(iidx=0; iidx<nri; iidx++)
 385     {
 386         /* Load shift vector for this list */
 387         i_shift_offset   = DIM*shiftidx[iidx];
 388         shX              = shiftvec[i_shift_offset+XX];
 389         shY              = shiftvec[i_shift_offset+YY];
 390         shZ              = shiftvec[i_shift_offset+ZZ];
 391
 392         /* Load limits for loop over neighbors */
 393         j_index_start    = jindex[iidx];
 394         j_index_end      = jindex[iidx+1];
 395
 396         /* Get outer coordinate index */
 397         inr              = iinr[iidx];
 398         i_coord_offset   = DIM*inr;
 399
 400         /* Load i particle coords and add shift vector */
 401         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 402         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 403         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 404         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 405         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 406         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 407         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 408         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 409         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 410
 411         fix0             = 0.0;
 412         fiy0             = 0.0;
 413         fiz0             = 0.0;
 414         fix1             = 0.0;
 415         fiy1             = 0.0;
 416         fiz1             = 0.0;
 417         fix2             = 0.0;
 418         fiy2             = 0.0;
 419         fiz2             = 0.0;
 420
 421         /* Start inner kernel loop */
 422         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 423         {
 424             /* Get j neighbor index, and coordinate index */
 425             jnr              = jjnr[jidx];
 426             j_coord_offset   = DIM*jnr;
 427
 428             /* load j atom coordinates */
 429             jx0              = x[j_coord_offset+DIM*0+XX];
 430             jy0              = x[j_coord_offset+DIM*0+YY];
 431             jz0              = x[j_coord_offset+DIM*0+ZZ];
 432
 433             /* Calculate displacement vector */
 434             dx00             = ix0 - jx0;
 435             dy00             = iy0 - jy0;
 436             dz00             = iz0 - jz0;
 437             dx10             = ix1 - jx0;
 438             dy10             = iy1 - jy0;
 439             dz10             = iz1 - jz0;
 440             dx20             = ix2 - jx0;
 441             dy20             = iy2 - jy0;
 442             dz20             = iz2 - jz0;
 443
 444             /* Calculate squared distance and things based on it */
 445             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 446             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 447             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 448
 449             rinv00           = gmx_invsqrt(rsq00);
 450             rinv10           = gmx_invsqrt(rsq10);
 451             rinv20           = gmx_invsqrt(rsq20);
 452
 453             rinvsq00         = rinv00*rinv00;
 454             rinvsq10         = rinv10*rinv10;
 455             rinvsq20         = rinv20*rinv20;
 456
 457             /* Load parameters for j particles */
 458             jq0              = charge[jnr+0];
 459
 460             /**************************
 461              * CALCULATE INTERACTIONS *
 462              **************************/
 463
 464             qq00             = iq0*jq0;
 465
 466             /* REACTION-FIELD ELECTROSTATICS */
 467             felec            = qq00*(rinv00*rinvsq00-krf2);
 468
 469             fscal            = felec;
 470
 471             /* Calculate temporary vectorial force */
 472             tx               = fscal*dx00;
 473             ty               = fscal*dy00;
 474             tz               = fscal*dz00;
 475
 476             /* Update vectorial force */
 477             fix0            += tx;
 478             fiy0            += ty;
 479             fiz0            += tz;
 480             f[j_coord_offset+DIM*0+XX] -= tx;
 481             f[j_coord_offset+DIM*0+YY] -= ty;
 482             f[j_coord_offset+DIM*0+ZZ] -= tz;
 483
 484             /**************************
 485              * CALCULATE INTERACTIONS *
 486              **************************/
 487
 488             qq10             = iq1*jq0;
 489
 490             /* REACTION-FIELD ELECTROSTATICS */
 491             felec            = qq10*(rinv10*rinvsq10-krf2);
 492
 493             fscal            = felec;
 494
 495             /* Calculate temporary vectorial force */
 496             tx               = fscal*dx10;
 497             ty               = fscal*dy10;
 498             tz               = fscal*dz10;
 499
 500             /* Update vectorial force */
 501             fix1            += tx;
 502             fiy1            += ty;
 503             fiz1            += 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              * CALCULATE INTERACTIONS *
 510              **************************/
 511
 512             qq20             = iq2*jq0;
 513
 514             /* REACTION-FIELD ELECTROSTATICS */
 515             felec            = qq20*(rinv20*rinvsq20-krf2);
 516
 517             fscal            = felec;
 518
 519             /* Calculate temporary vectorial force */
 520             tx               = fscal*dx20;
 521             ty               = fscal*dy20;
 522             tz               = fscal*dz20;
 523
 524             /* Update vectorial force */
 525             fix2            += tx;
 526             fiy2            += ty;
 527             fiz2            += tz;
 528             f[j_coord_offset+DIM*0+XX] -= tx;
 529             f[j_coord_offset+DIM*0+YY] -= ty;
 530             f[j_coord_offset+DIM*0+ZZ] -= tz;
 531
 532             /* Inner loop uses 81 flops */
 533         }
 534         /* End of innermost loop */
 535
 536         tx = ty = tz = 0;
 537         f[i_coord_offset+DIM*0+XX] += fix0;
 538         f[i_coord_offset+DIM*0+YY] += fiy0;
 539         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 540         tx                         += fix0;
 541         ty                         += fiy0;
 542         tz                         += fiz0;
 543         f[i_coord_offset+DIM*1+XX] += fix1;
 544         f[i_coord_offset+DIM*1+YY] += fiy1;
 545         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 546         tx                         += fix1;
 547         ty                         += fiy1;
 548         tz                         += fiz1;
 549         f[i_coord_offset+DIM*2+XX] += fix2;
 550         f[i_coord_offset+DIM*2+YY] += fiy2;
 551         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 552         tx                         += fix2;
 553         ty                         += fiy2;
 554         tz                         += fiz2;
 555         fshift[i_shift_offset+XX]  += tx;
 556         fshift[i_shift_offset+YY]  += ty;
 557         fshift[i_shift_offset+ZZ]  += tz;
 558
 559         /* Increment number of inner iterations */
 560         inneriter                  += j_index_end - j_index_start;
 561
 562         /* Outer loop uses 30 flops */
 563     }
 564
 565     /* Increment number of outer iterations */
 566     outeriter        += nri;
 567
 568     /* Update outer/inner flops */
 569
 570     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3_F,outeriter*30 + inneriter*81);
 571 }