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) 2012,2013,2014, 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 avx_128_fma_double kernel generator.
  37  */
  38 #include "config.h"
  39
  40 #include <math.h>
  41
  42 #include "../nb_kernel.h"
  43 #include "types/simple.h"
  44 #include "gromacs/math/vec.h"
  45 #include "nrnb.h"
  46
  47 #include "gromacs/simd/math_x86_avx_128_fma_double.h"
  48 #include "kernelutil_x86_avx_128_fma_double.h"
  49
  50 /*
  51  * Gromacs nonbonded kernel:   nb_kernel_ElecNone_VdwLJ_GeomP1P1_VF_avx_128_fma_double
  52  * Electrostatics interaction: None
  53  * VdW interaction:            LennardJones
  54  * Geometry:                   Particle-Particle
  55  * Calculate force/pot:        PotentialAndForce
  56  */
  57 void
  58 nb_kernel_ElecNone_VdwLJ_GeomP1P1_VF_avx_128_fma_double
  59                     (t_nblist                    * gmx_restrict       nlist,
  60                      rvec                        * gmx_restrict          xx,
  61                      rvec                        * gmx_restrict          ff,
  62                      t_forcerec                  * gmx_restrict          fr,
  63                      t_mdatoms                   * gmx_restrict     mdatoms,
  64                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  65                      t_nrnb                      * gmx_restrict        nrnb)
  66 {
  67     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  68      * just 0 for non-waters.
  69      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
  70      * jnr indices corresponding to data put in the four positions in the SIMD register.
  71      */
  72     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  73     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  74     int              jnrA,jnrB;
  75     int              j_coord_offsetA,j_coord_offsetB;
  76     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  77     real             rcutoff_scalar;
  78     real             *shiftvec,*fshift,*x,*f;
  79     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  80     int              vdwioffset0;
  81     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  82     int              vdwjidx0A,vdwjidx0B;
  83     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  84     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  85     int              nvdwtype;
  86     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  87     int              *vdwtype;
  88     real             *vdwparam;
  89     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
  90     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
  91     __m128d          dummy_mask,cutoff_mask;
  92     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
  93     __m128d          one     = _mm_set1_pd(1.0);
  94     __m128d          two     = _mm_set1_pd(2.0);
  95     x                = xx[0];
  96     f                = ff[0];
  97
  98     nri              = nlist->nri;
  99     iinr             = nlist->iinr;
 100     jindex           = nlist->jindex;
 101     jjnr             = nlist->jjnr;
 102     shiftidx         = nlist->shift;
 103     gid              = nlist->gid;
 104     shiftvec         = fr->shift_vec[0];
 105     fshift           = fr->fshift[0];
 106     nvdwtype         = fr->ntype;
 107     vdwparam         = fr->nbfp;
 108     vdwtype          = mdatoms->typeA;
 109
 110     /* Avoid stupid compiler warnings */
 111     jnrA = jnrB = 0;
 112     j_coord_offsetA = 0;
 113     j_coord_offsetB = 0;
 114
 115     outeriter        = 0;
 116     inneriter        = 0;
 117
 118     /* Start outer loop over neighborlists */
 119     for(iidx=0; iidx<nri; iidx++)
 120     {
 121         /* Load shift vector for this list */
 122         i_shift_offset   = DIM*shiftidx[iidx];
 123
 124         /* Load limits for loop over neighbors */
 125         j_index_start    = jindex[iidx];
 126         j_index_end      = jindex[iidx+1];
 127
 128         /* Get outer coordinate index */
 129         inr              = iinr[iidx];
 130         i_coord_offset   = DIM*inr;
 131
 132         /* Load i particle coords and add shift vector */
 133         gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 134
 135         fix0             = _mm_setzero_pd();
 136         fiy0             = _mm_setzero_pd();
 137         fiz0             = _mm_setzero_pd();
 138
 139         /* Load parameters for i particles */
 140         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 141
 142         /* Reset potential sums */
 143         vvdwsum          = _mm_setzero_pd();
 144
 145         /* Start inner kernel loop */
 146         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 147         {
 148
 149             /* Get j neighbor index, and coordinate index */
 150             jnrA             = jjnr[jidx];
 151             jnrB             = jjnr[jidx+1];
 152             j_coord_offsetA  = DIM*jnrA;
 153             j_coord_offsetB  = DIM*jnrB;
 154
 155             /* load j atom coordinates */
 156             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 157                                               &jx0,&jy0,&jz0);
 158
 159             /* Calculate displacement vector */
 160             dx00             = _mm_sub_pd(ix0,jx0);
 161             dy00             = _mm_sub_pd(iy0,jy0);
 162             dz00             = _mm_sub_pd(iz0,jz0);
 163
 164             /* Calculate squared distance and things based on it */
 165             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 166
 167             rinvsq00         = gmx_mm_inv_pd(rsq00);
 168
 169             /* Load parameters for j particles */
 170             vdwjidx0A        = 2*vdwtype[jnrA+0];
 171             vdwjidx0B        = 2*vdwtype[jnrB+0];
 172
 173             /**************************
 174              * CALCULATE INTERACTIONS *
 175              **************************/
 176
 177             /* Compute parameters for interactions between i and j atoms */
 178             gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
 179                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 180
 181             /* LENNARD-JONES DISPERSION/REPULSION */
 182
 183             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 184             vvdw6            = _mm_mul_pd(c6_00,rinvsix);
 185             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
 186             vvdw             = _mm_msub_pd( vvdw12,one_twelfth, _mm_mul_pd(vvdw6,one_sixth) );
 187             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
 188
 189             /* Update potential sum for this i atom from the interaction with this j atom. */
 190             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 191
 192             fscal            = fvdw;
 193
 194             /* Update vectorial force */
 195             fix0             = _mm_macc_pd(dx00,fscal,fix0);
 196             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
 197             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
 198
 199             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,
 200                                                    _mm_mul_pd(dx00,fscal),
 201                                                    _mm_mul_pd(dy00,fscal),
 202                                                    _mm_mul_pd(dz00,fscal));
 203
 204             /* Inner loop uses 35 flops */
 205         }
 206
 207         if(jidx<j_index_end)
 208         {
 209
 210             jnrA             = jjnr[jidx];
 211             j_coord_offsetA  = DIM*jnrA;
 212
 213             /* load j atom coordinates */
 214             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 215                                               &jx0,&jy0,&jz0);
 216
 217             /* Calculate displacement vector */
 218             dx00             = _mm_sub_pd(ix0,jx0);
 219             dy00             = _mm_sub_pd(iy0,jy0);
 220             dz00             = _mm_sub_pd(iz0,jz0);
 221
 222             /* Calculate squared distance and things based on it */
 223             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 224
 225             rinvsq00         = gmx_mm_inv_pd(rsq00);
 226
 227             /* Load parameters for j particles */
 228             vdwjidx0A        = 2*vdwtype[jnrA+0];
 229
 230             /**************************
 231              * CALCULATE INTERACTIONS *
 232              **************************/
 233
 234             /* Compute parameters for interactions between i and j atoms */
 235             gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 236
 237             /* LENNARD-JONES DISPERSION/REPULSION */
 238
 239             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 240             vvdw6            = _mm_mul_pd(c6_00,rinvsix);
 241             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
 242             vvdw             = _mm_msub_pd( vvdw12,one_twelfth, _mm_mul_pd(vvdw6,one_sixth) );
 243             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
 244
 245             /* Update potential sum for this i atom from the interaction with this j atom. */
 246             vvdw             = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
 247             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 248
 249             fscal            = fvdw;
 250
 251             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 252
 253             /* Update vectorial force */
 254             fix0             = _mm_macc_pd(dx00,fscal,fix0);
 255             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
 256             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
 257
 258             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,
 259                                                    _mm_mul_pd(dx00,fscal),
 260                                                    _mm_mul_pd(dy00,fscal),
 261                                                    _mm_mul_pd(dz00,fscal));
 262
 263             /* Inner loop uses 35 flops */
 264         }
 265
 266         /* End of innermost loop */
 267
 268         gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
 269                                               f+i_coord_offset,fshift+i_shift_offset);
 270
 271         ggid                        = gid[iidx];
 272         /* Update potential energies */
 273         gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
 274
 275         /* Increment number of inner iterations */
 276         inneriter                  += j_index_end - j_index_start;
 277
 278         /* Outer loop uses 7 flops */
 279     }
 280
 281     /* Increment number of outer iterations */
 282     outeriter        += nri;
 283
 284     /* Update outer/inner flops */
 285
 286     inc_nrnb(nrnb,eNR_NBKERNEL_VDW_VF,outeriter*7 + inneriter*35);
 287 }
 288 /*
 289  * Gromacs nonbonded kernel:   nb_kernel_ElecNone_VdwLJ_GeomP1P1_F_avx_128_fma_double
 290  * Electrostatics interaction: None
 291  * VdW interaction:            LennardJones
 292  * Geometry:                   Particle-Particle
 293  * Calculate force/pot:        Force
 294  */
 295 void
 296 nb_kernel_ElecNone_VdwLJ_GeomP1P1_F_avx_128_fma_double
 297                     (t_nblist                    * gmx_restrict       nlist,
 298                      rvec                        * gmx_restrict          xx,
 299                      rvec                        * gmx_restrict          ff,
 300                      t_forcerec                  * gmx_restrict          fr,
 301                      t_mdatoms                   * gmx_restrict     mdatoms,
 302                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 303                      t_nrnb                      * gmx_restrict        nrnb)
 304 {
 305     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 306      * just 0 for non-waters.
 307      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
 308      * jnr indices corresponding to data put in the four positions in the SIMD register.
 309      */
 310     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 311     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 312     int              jnrA,jnrB;
 313     int              j_coord_offsetA,j_coord_offsetB;
 314     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 315     real             rcutoff_scalar;
 316     real             *shiftvec,*fshift,*x,*f;
 317     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 318     int              vdwioffset0;
 319     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 320     int              vdwjidx0A,vdwjidx0B;
 321     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 322     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 323     int              nvdwtype;
 324     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 325     int              *vdwtype;
 326     real             *vdwparam;
 327     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
 328     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
 329     __m128d          dummy_mask,cutoff_mask;
 330     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 331     __m128d          one     = _mm_set1_pd(1.0);
 332     __m128d          two     = _mm_set1_pd(2.0);
 333     x                = xx[0];
 334     f                = ff[0];
 335
 336     nri              = nlist->nri;
 337     iinr             = nlist->iinr;
 338     jindex           = nlist->jindex;
 339     jjnr             = nlist->jjnr;
 340     shiftidx         = nlist->shift;
 341     gid              = nlist->gid;
 342     shiftvec         = fr->shift_vec[0];
 343     fshift           = fr->fshift[0];
 344     nvdwtype         = fr->ntype;
 345     vdwparam         = fr->nbfp;
 346     vdwtype          = mdatoms->typeA;
 347
 348     /* Avoid stupid compiler warnings */
 349     jnrA = jnrB = 0;
 350     j_coord_offsetA = 0;
 351     j_coord_offsetB = 0;
 352
 353     outeriter        = 0;
 354     inneriter        = 0;
 355
 356     /* Start outer loop over neighborlists */
 357     for(iidx=0; iidx<nri; iidx++)
 358     {
 359         /* Load shift vector for this list */
 360         i_shift_offset   = DIM*shiftidx[iidx];
 361
 362         /* Load limits for loop over neighbors */
 363         j_index_start    = jindex[iidx];
 364         j_index_end      = jindex[iidx+1];
 365
 366         /* Get outer coordinate index */
 367         inr              = iinr[iidx];
 368         i_coord_offset   = DIM*inr;
 369
 370         /* Load i particle coords and add shift vector */
 371         gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 372
 373         fix0             = _mm_setzero_pd();
 374         fiy0             = _mm_setzero_pd();
 375         fiz0             = _mm_setzero_pd();
 376
 377         /* Load parameters for i particles */
 378         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 379
 380         /* Start inner kernel loop */
 381         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 382         {
 383
 384             /* Get j neighbor index, and coordinate index */
 385             jnrA             = jjnr[jidx];
 386             jnrB             = jjnr[jidx+1];
 387             j_coord_offsetA  = DIM*jnrA;
 388             j_coord_offsetB  = DIM*jnrB;
 389
 390             /* load j atom coordinates */
 391             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 392                                               &jx0,&jy0,&jz0);
 393
 394             /* Calculate displacement vector */
 395             dx00             = _mm_sub_pd(ix0,jx0);
 396             dy00             = _mm_sub_pd(iy0,jy0);
 397             dz00             = _mm_sub_pd(iz0,jz0);
 398
 399             /* Calculate squared distance and things based on it */
 400             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 401
 402             rinvsq00         = gmx_mm_inv_pd(rsq00);
 403
 404             /* Load parameters for j particles */
 405             vdwjidx0A        = 2*vdwtype[jnrA+0];
 406             vdwjidx0B        = 2*vdwtype[jnrB+0];
 407
 408             /**************************
 409              * CALCULATE INTERACTIONS *
 410              **************************/
 411
 412             /* Compute parameters for interactions between i and j atoms */
 413             gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
 414                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 415
 416             /* LENNARD-JONES DISPERSION/REPULSION */
 417
 418             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 419             fvdw             = _mm_mul_pd(_mm_msub_pd(c12_00,rinvsix,c6_00),_mm_mul_pd(rinvsix,rinvsq00));
 420
 421             fscal            = fvdw;
 422
 423             /* Update vectorial force */
 424             fix0             = _mm_macc_pd(dx00,fscal,fix0);
 425             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
 426             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
 427
 428             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,
 429                                                    _mm_mul_pd(dx00,fscal),
 430                                                    _mm_mul_pd(dy00,fscal),
 431                                                    _mm_mul_pd(dz00,fscal));
 432
 433             /* Inner loop uses 30 flops */
 434         }
 435
 436         if(jidx<j_index_end)
 437         {
 438
 439             jnrA             = jjnr[jidx];
 440             j_coord_offsetA  = DIM*jnrA;
 441
 442             /* load j atom coordinates */
 443             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 444                                               &jx0,&jy0,&jz0);
 445
 446             /* Calculate displacement vector */
 447             dx00             = _mm_sub_pd(ix0,jx0);
 448             dy00             = _mm_sub_pd(iy0,jy0);
 449             dz00             = _mm_sub_pd(iz0,jz0);
 450
 451             /* Calculate squared distance and things based on it */
 452             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 453
 454             rinvsq00         = gmx_mm_inv_pd(rsq00);
 455
 456             /* Load parameters for j particles */
 457             vdwjidx0A        = 2*vdwtype[jnrA+0];
 458
 459             /**************************
 460              * CALCULATE INTERACTIONS *
 461              **************************/
 462
 463             /* Compute parameters for interactions between i and j atoms */
 464             gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 465
 466             /* LENNARD-JONES DISPERSION/REPULSION */
 467
 468             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 469             fvdw             = _mm_mul_pd(_mm_msub_pd(c12_00,rinvsix,c6_00),_mm_mul_pd(rinvsix,rinvsq00));
 470
 471             fscal            = fvdw;
 472
 473             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 474
 475             /* Update vectorial force */
 476             fix0             = _mm_macc_pd(dx00,fscal,fix0);
 477             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
 478             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
 479
 480             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,
 481                                                    _mm_mul_pd(dx00,fscal),
 482                                                    _mm_mul_pd(dy00,fscal),
 483                                                    _mm_mul_pd(dz00,fscal));
 484
 485             /* Inner loop uses 30 flops */
 486         }
 487
 488         /* End of innermost loop */
 489
 490         gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
 491                                               f+i_coord_offset,fshift+i_shift_offset);
 492
 493         /* Increment number of inner iterations */
 494         inneriter                  += j_index_end - j_index_start;
 495
 496         /* Outer loop uses 6 flops */
 497     }
 498
 499     /* Increment number of outer iterations */
 500     outeriter        += nri;
 501
 502     /* Update outer/inner flops */
 503
 504     inc_nrnb(nrnb,eNR_NBKERNEL_VDW_F,outeriter*6 + inneriter*30);
 505 }