src/gromacs/gmxlib/nonbonded/nb_kernel_avx_128_fma_double/nb_kernel_ElecNone_VdwLJ_GeomP1P1_avx_128_fma_double.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013, 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  *
  14  * GROMACS is distributed in the hope that it will be useful,
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  17  * Lesser General Public License for more details.
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  35 /*
  36  * Note: this file was generated by the GROMACS avx_128_fma_double 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 "vec.h"
  47 #include "nrnb.h"
  48
  49 #include "gromacs/simd/math_x86_avx_128_fma_double.h"
  50 #include "kernelutil_x86_avx_128_fma_double.h"
  51
  52 /*
  53  * Gromacs nonbonded kernel:   nb_kernel_ElecNone_VdwLJ_GeomP1P1_VF_avx_128_fma_double
  54  * Electrostatics interaction: None
  55  * VdW interaction:            LennardJones
  56  * Geometry:                   Particle-Particle
  57  * Calculate force/pot:        PotentialAndForce
  58  */
  59 void
  60 nb_kernel_ElecNone_VdwLJ_GeomP1P1_VF_avx_128_fma_double
  61                     (t_nblist                    * gmx_restrict       nlist,
  62                      rvec                        * gmx_restrict          xx,
  63                      rvec                        * gmx_restrict          ff,
  64                      t_forcerec                  * gmx_restrict          fr,
  65                      t_mdatoms                   * gmx_restrict     mdatoms,
  66                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  67                      t_nrnb                      * gmx_restrict        nrnb)
  68 {
  69     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  70      * just 0 for non-waters.
  71      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
  72      * jnr indices corresponding to data put in the four positions in the SIMD register.
  73      */
  74     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  75     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  76     int              jnrA,jnrB;
  77     int              j_coord_offsetA,j_coord_offsetB;
  78     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  79     real             rcutoff_scalar;
  80     real             *shiftvec,*fshift,*x,*f;
  81     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  82     int              vdwioffset0;
  83     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  84     int              vdwjidx0A,vdwjidx0B;
  85     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  86     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  87     int              nvdwtype;
  88     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  89     int              *vdwtype;
  90     real             *vdwparam;
  91     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
  92     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
  93     __m128d          dummy_mask,cutoff_mask;
  94     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
  95     __m128d          one     = _mm_set1_pd(1.0);
  96     __m128d          two     = _mm_set1_pd(2.0);
  97     x                = xx[0];
  98     f                = ff[0];
  99
 100     nri              = nlist->nri;
 101     iinr             = nlist->iinr;
 102     jindex           = nlist->jindex;
 103     jjnr             = nlist->jjnr;
 104     shiftidx         = nlist->shift;
 105     gid              = nlist->gid;
 106     shiftvec         = fr->shift_vec[0];
 107     fshift           = fr->fshift[0];
 108     nvdwtype         = fr->ntype;
 109     vdwparam         = fr->nbfp;
 110     vdwtype          = mdatoms->typeA;
 111
 112     /* Avoid stupid compiler warnings */
 113     jnrA = jnrB = 0;
 114     j_coord_offsetA = 0;
 115     j_coord_offsetB = 0;
 116
 117     outeriter        = 0;
 118     inneriter        = 0;
 119
 120     /* Start outer loop over neighborlists */
 121     for(iidx=0; iidx<nri; iidx++)
 122     {
 123         /* Load shift vector for this list */
 124         i_shift_offset   = DIM*shiftidx[iidx];
 125
 126         /* Load limits for loop over neighbors */
 127         j_index_start    = jindex[iidx];
 128         j_index_end      = jindex[iidx+1];
 129
 130         /* Get outer coordinate index */
 131         inr              = iinr[iidx];
 132         i_coord_offset   = DIM*inr;
 133
 134         /* Load i particle coords and add shift vector */
 135         gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 136
 137         fix0             = _mm_setzero_pd();
 138         fiy0             = _mm_setzero_pd();
 139         fiz0             = _mm_setzero_pd();
 140
 141         /* Load parameters for i particles */
 142         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 143
 144         /* Reset potential sums */
 145         vvdwsum          = _mm_setzero_pd();
 146
 147         /* Start inner kernel loop */
 148         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 149         {
 150
 151             /* Get j neighbor index, and coordinate index */
 152             jnrA             = jjnr[jidx];
 153             jnrB             = jjnr[jidx+1];
 154             j_coord_offsetA  = DIM*jnrA;
 155             j_coord_offsetB  = DIM*jnrB;
 156
 157             /* load j atom coordinates */
 158             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 159                                               &jx0,&jy0,&jz0);
 160
 161             /* Calculate displacement vector */
 162             dx00             = _mm_sub_pd(ix0,jx0);
 163             dy00             = _mm_sub_pd(iy0,jy0);
 164             dz00             = _mm_sub_pd(iz0,jz0);
 165
 166             /* Calculate squared distance and things based on it */
 167             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 168
 169             rinvsq00         = gmx_mm_inv_pd(rsq00);
 170
 171             /* Load parameters for j particles */
 172             vdwjidx0A        = 2*vdwtype[jnrA+0];
 173             vdwjidx0B        = 2*vdwtype[jnrB+0];
 174
 175             /**************************
 176              * CALCULATE INTERACTIONS *
 177              **************************/
 178
 179             /* Compute parameters for interactions between i and j atoms */
 180             gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
 181                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 182
 183             /* LENNARD-JONES DISPERSION/REPULSION */
 184
 185             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 186             vvdw6            = _mm_mul_pd(c6_00,rinvsix);
 187             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
 188             vvdw             = _mm_msub_pd( vvdw12,one_twelfth, _mm_mul_pd(vvdw6,one_sixth) );
 189             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
 190
 191             /* Update potential sum for this i atom from the interaction with this j atom. */
 192             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 193
 194             fscal            = fvdw;
 195
 196             /* Update vectorial force */
 197             fix0             = _mm_macc_pd(dx00,fscal,fix0);
 198             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
 199             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
 200
 201             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,
 202                                                    _mm_mul_pd(dx00,fscal),
 203                                                    _mm_mul_pd(dy00,fscal),
 204                                                    _mm_mul_pd(dz00,fscal));
 205
 206             /* Inner loop uses 35 flops */
 207         }
 208
 209         if(jidx<j_index_end)
 210         {
 211
 212             jnrA             = jjnr[jidx];
 213             j_coord_offsetA  = DIM*jnrA;
 214
 215             /* load j atom coordinates */
 216             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 217                                               &jx0,&jy0,&jz0);
 218
 219             /* Calculate displacement vector */
 220             dx00             = _mm_sub_pd(ix0,jx0);
 221             dy00             = _mm_sub_pd(iy0,jy0);
 222             dz00             = _mm_sub_pd(iz0,jz0);
 223
 224             /* Calculate squared distance and things based on it */
 225             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 226
 227             rinvsq00         = gmx_mm_inv_pd(rsq00);
 228
 229             /* Load parameters for j particles */
 230             vdwjidx0A        = 2*vdwtype[jnrA+0];
 231
 232             /**************************
 233              * CALCULATE INTERACTIONS *
 234              **************************/
 235
 236             /* Compute parameters for interactions between i and j atoms */
 237             gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 238
 239             /* LENNARD-JONES DISPERSION/REPULSION */
 240
 241             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 242             vvdw6            = _mm_mul_pd(c6_00,rinvsix);
 243             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
 244             vvdw             = _mm_msub_pd( vvdw12,one_twelfth, _mm_mul_pd(vvdw6,one_sixth) );
 245             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
 246
 247             /* Update potential sum for this i atom from the interaction with this j atom. */
 248             vvdw             = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
 249             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 250
 251             fscal            = fvdw;
 252
 253             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 254
 255             /* Update vectorial force */
 256             fix0             = _mm_macc_pd(dx00,fscal,fix0);
 257             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
 258             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
 259
 260             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,
 261                                                    _mm_mul_pd(dx00,fscal),
 262                                                    _mm_mul_pd(dy00,fscal),
 263                                                    _mm_mul_pd(dz00,fscal));
 264
 265             /* Inner loop uses 35 flops */
 266         }
 267
 268         /* End of innermost loop */
 269
 270         gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
 271                                               f+i_coord_offset,fshift+i_shift_offset);
 272
 273         ggid                        = gid[iidx];
 274         /* Update potential energies */
 275         gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
 276
 277         /* Increment number of inner iterations */
 278         inneriter                  += j_index_end - j_index_start;
 279
 280         /* Outer loop uses 7 flops */
 281     }
 282
 283     /* Increment number of outer iterations */
 284     outeriter        += nri;
 285
 286     /* Update outer/inner flops */
 287
 288     inc_nrnb(nrnb,eNR_NBKERNEL_VDW_VF,outeriter*7 + inneriter*35);
 289 }
 290 /*
 291  * Gromacs nonbonded kernel:   nb_kernel_ElecNone_VdwLJ_GeomP1P1_F_avx_128_fma_double
 292  * Electrostatics interaction: None
 293  * VdW interaction:            LennardJones
 294  * Geometry:                   Particle-Particle
 295  * Calculate force/pot:        Force
 296  */
 297 void
 298 nb_kernel_ElecNone_VdwLJ_GeomP1P1_F_avx_128_fma_double
 299                     (t_nblist                    * gmx_restrict       nlist,
 300                      rvec                        * gmx_restrict          xx,
 301                      rvec                        * gmx_restrict          ff,
 302                      t_forcerec                  * gmx_restrict          fr,
 303                      t_mdatoms                   * gmx_restrict     mdatoms,
 304                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 305                      t_nrnb                      * gmx_restrict        nrnb)
 306 {
 307     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 308      * just 0 for non-waters.
 309      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
 310      * jnr indices corresponding to data put in the four positions in the SIMD register.
 311      */
 312     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 313     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 314     int              jnrA,jnrB;
 315     int              j_coord_offsetA,j_coord_offsetB;
 316     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 317     real             rcutoff_scalar;
 318     real             *shiftvec,*fshift,*x,*f;
 319     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 320     int              vdwioffset0;
 321     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 322     int              vdwjidx0A,vdwjidx0B;
 323     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 324     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 325     int              nvdwtype;
 326     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 327     int              *vdwtype;
 328     real             *vdwparam;
 329     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
 330     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
 331     __m128d          dummy_mask,cutoff_mask;
 332     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 333     __m128d          one     = _mm_set1_pd(1.0);
 334     __m128d          two     = _mm_set1_pd(2.0);
 335     x                = xx[0];
 336     f                = ff[0];
 337
 338     nri              = nlist->nri;
 339     iinr             = nlist->iinr;
 340     jindex           = nlist->jindex;
 341     jjnr             = nlist->jjnr;
 342     shiftidx         = nlist->shift;
 343     gid              = nlist->gid;
 344     shiftvec         = fr->shift_vec[0];
 345     fshift           = fr->fshift[0];
 346     nvdwtype         = fr->ntype;
 347     vdwparam         = fr->nbfp;
 348     vdwtype          = mdatoms->typeA;
 349
 350     /* Avoid stupid compiler warnings */
 351     jnrA = jnrB = 0;
 352     j_coord_offsetA = 0;
 353     j_coord_offsetB = 0;
 354
 355     outeriter        = 0;
 356     inneriter        = 0;
 357
 358     /* Start outer loop over neighborlists */
 359     for(iidx=0; iidx<nri; iidx++)
 360     {
 361         /* Load shift vector for this list */
 362         i_shift_offset   = DIM*shiftidx[iidx];
 363
 364         /* Load limits for loop over neighbors */
 365         j_index_start    = jindex[iidx];
 366         j_index_end      = jindex[iidx+1];
 367
 368         /* Get outer coordinate index */
 369         inr              = iinr[iidx];
 370         i_coord_offset   = DIM*inr;
 371
 372         /* Load i particle coords and add shift vector */
 373         gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 374
 375         fix0             = _mm_setzero_pd();
 376         fiy0             = _mm_setzero_pd();
 377         fiz0             = _mm_setzero_pd();
 378
 379         /* Load parameters for i particles */
 380         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 381
 382         /* Start inner kernel loop */
 383         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 384         {
 385
 386             /* Get j neighbor index, and coordinate index */
 387             jnrA             = jjnr[jidx];
 388             jnrB             = jjnr[jidx+1];
 389             j_coord_offsetA  = DIM*jnrA;
 390             j_coord_offsetB  = DIM*jnrB;
 391
 392             /* load j atom coordinates */
 393             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 394                                               &jx0,&jy0,&jz0);
 395
 396             /* Calculate displacement vector */
 397             dx00             = _mm_sub_pd(ix0,jx0);
 398             dy00             = _mm_sub_pd(iy0,jy0);
 399             dz00             = _mm_sub_pd(iz0,jz0);
 400
 401             /* Calculate squared distance and things based on it */
 402             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 403
 404             rinvsq00         = gmx_mm_inv_pd(rsq00);
 405
 406             /* Load parameters for j particles */
 407             vdwjidx0A        = 2*vdwtype[jnrA+0];
 408             vdwjidx0B        = 2*vdwtype[jnrB+0];
 409
 410             /**************************
 411              * CALCULATE INTERACTIONS *
 412              **************************/
 413
 414             /* Compute parameters for interactions between i and j atoms */
 415             gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
 416                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 417
 418             /* LENNARD-JONES DISPERSION/REPULSION */
 419
 420             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 421             fvdw             = _mm_mul_pd(_mm_msub_pd(c12_00,rinvsix,c6_00),_mm_mul_pd(rinvsix,rinvsq00));
 422
 423             fscal            = fvdw;
 424
 425             /* Update vectorial force */
 426             fix0             = _mm_macc_pd(dx00,fscal,fix0);
 427             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
 428             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
 429
 430             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,
 431                                                    _mm_mul_pd(dx00,fscal),
 432                                                    _mm_mul_pd(dy00,fscal),
 433                                                    _mm_mul_pd(dz00,fscal));
 434
 435             /* Inner loop uses 30 flops */
 436         }
 437
 438         if(jidx<j_index_end)
 439         {
 440
 441             jnrA             = jjnr[jidx];
 442             j_coord_offsetA  = DIM*jnrA;
 443
 444             /* load j atom coordinates */
 445             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 446                                               &jx0,&jy0,&jz0);
 447
 448             /* Calculate displacement vector */
 449             dx00             = _mm_sub_pd(ix0,jx0);
 450             dy00             = _mm_sub_pd(iy0,jy0);
 451             dz00             = _mm_sub_pd(iz0,jz0);
 452
 453             /* Calculate squared distance and things based on it */
 454             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 455
 456             rinvsq00         = gmx_mm_inv_pd(rsq00);
 457
 458             /* Load parameters for j particles */
 459             vdwjidx0A        = 2*vdwtype[jnrA+0];
 460
 461             /**************************
 462              * CALCULATE INTERACTIONS *
 463              **************************/
 464
 465             /* Compute parameters for interactions between i and j atoms */
 466             gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 467
 468             /* LENNARD-JONES DISPERSION/REPULSION */
 469
 470             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 471             fvdw             = _mm_mul_pd(_mm_msub_pd(c12_00,rinvsix,c6_00),_mm_mul_pd(rinvsix,rinvsq00));
 472
 473             fscal            = fvdw;
 474
 475             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 476
 477             /* Update vectorial force */
 478             fix0             = _mm_macc_pd(dx00,fscal,fix0);
 479             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
 480             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
 481
 482             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,
 483                                                    _mm_mul_pd(dx00,fscal),
 484                                                    _mm_mul_pd(dy00,fscal),
 485                                                    _mm_mul_pd(dz00,fscal));
 486
 487             /* Inner loop uses 30 flops */
 488         }
 489
 490         /* End of innermost loop */
 491
 492         gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
 493                                               f+i_coord_offset,fshift+i_shift_offset);
 494
 495         /* Increment number of inner iterations */
 496         inneriter                  += j_index_end - j_index_start;
 497
 498         /* Outer loop uses 6 flops */
 499     }
 500
 501     /* Increment number of outer iterations */
 502     outeriter        += nri;
 503
 504     /* Update outer/inner flops */
 505
 506     inc_nrnb(nrnb,eNR_NBKERNEL_VDW_F,outeriter*6 + inneriter*30);
 507 }