src/gromacs/gmxlib/nonbonded/nb_kernel_sparc64_hpc_ace_double/nb_kernel_ElecNone_VdwLJ_GeomP1P1_sparc64_hpc_ace_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  *
  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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  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS sparc64_hpc_ace_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 "gromacs/legacyheaders/vec.h"
  47 #include "nrnb.h"
  48
  49 #include "kernelutil_sparc64_hpc_ace_double.h"
  50
  51 /*
  52  * Gromacs nonbonded kernel:   nb_kernel_ElecNone_VdwLJ_GeomP1P1_VF_sparc64_hpc_ace_double
  53  * Electrostatics interaction: None
  54  * VdW interaction:            LennardJones
  55  * Geometry:                   Particle-Particle
  56  * Calculate force/pot:        PotentialAndForce
  57  */
  58 void
  59 nb_kernel_ElecNone_VdwLJ_GeomP1P1_VF_sparc64_hpc_ace_double
  60                     (t_nblist                    * gmx_restrict       nlist,
  61                      rvec                        * gmx_restrict          xx,
  62                      rvec                        * gmx_restrict          ff,
  63                      t_forcerec                  * gmx_restrict          fr,
  64                      t_mdatoms                   * gmx_restrict     mdatoms,
  65                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  66                      t_nrnb                      * gmx_restrict        nrnb)
  67 {
  68     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  69      * just 0 for non-waters.
  70      * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
  71      * jnr indices corresponding to data put in the four positions in the SIMD register.
  72      */
  73     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  74     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  75     int              jnrA,jnrB;
  76     int              j_coord_offsetA,j_coord_offsetB;
  77     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  78     real             rcutoff_scalar;
  79     real             *shiftvec,*fshift,*x,*f;
  80     _fjsp_v2r8       tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  81     int              vdwioffset0;
  82     _fjsp_v2r8       ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  83     int              vdwjidx0A,vdwjidx0B;
  84     _fjsp_v2r8       jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  85     _fjsp_v2r8       dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  86     int              nvdwtype;
  87     _fjsp_v2r8       rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  88     int              *vdwtype;
  89     real             *vdwparam;
  90     _fjsp_v2r8       one_sixth   = gmx_fjsp_set1_v2r8(1.0/6.0);
  91     _fjsp_v2r8       one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
  92     _fjsp_v2r8       itab_tmp;
  93     _fjsp_v2r8       dummy_mask,cutoff_mask;
  94     _fjsp_v2r8       one     = gmx_fjsp_set1_v2r8(1.0);
  95     _fjsp_v2r8       two     = gmx_fjsp_set1_v2r8(2.0);
  96     union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
  97
  98     x                = xx[0];
  99     f                = ff[0];
 100
 101     nri              = nlist->nri;
 102     iinr             = nlist->iinr;
 103     jindex           = nlist->jindex;
 104     jjnr             = nlist->jjnr;
 105     shiftidx         = nlist->shift;
 106     gid              = nlist->gid;
 107     shiftvec         = fr->shift_vec[0];
 108     fshift           = fr->fshift[0];
 109     nvdwtype         = fr->ntype;
 110     vdwparam         = fr->nbfp;
 111     vdwtype          = mdatoms->typeA;
 112
 113     /* Avoid stupid compiler warnings */
 114     jnrA = jnrB = 0;
 115     j_coord_offsetA = 0;
 116     j_coord_offsetB = 0;
 117
 118     outeriter        = 0;
 119     inneriter        = 0;
 120
 121     /* Start outer loop over neighborlists */
 122     for(iidx=0; iidx<nri; iidx++)
 123     {
 124         /* Load shift vector for this list */
 125         i_shift_offset   = DIM*shiftidx[iidx];
 126
 127         /* Load limits for loop over neighbors */
 128         j_index_start    = jindex[iidx];
 129         j_index_end      = jindex[iidx+1];
 130
 131         /* Get outer coordinate index */
 132         inr              = iinr[iidx];
 133         i_coord_offset   = DIM*inr;
 134
 135         /* Load i particle coords and add shift vector */
 136         gmx_fjsp_load_shift_and_1rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 137
 138         fix0             = _fjsp_setzero_v2r8();
 139         fiy0             = _fjsp_setzero_v2r8();
 140         fiz0             = _fjsp_setzero_v2r8();
 141
 142         /* Load parameters for i particles */
 143         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 144
 145         /* Reset potential sums */
 146         vvdwsum          = _fjsp_setzero_v2r8();
 147
 148         /* Start inner kernel loop */
 149         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 150         {
 151
 152             /* Get j neighbor index, and coordinate index */
 153             jnrA             = jjnr[jidx];
 154             jnrB             = jjnr[jidx+1];
 155             j_coord_offsetA  = DIM*jnrA;
 156             j_coord_offsetB  = DIM*jnrB;
 157
 158             /* load j atom coordinates */
 159             gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
 160                                               &jx0,&jy0,&jz0);
 161
 162             /* Calculate displacement vector */
 163             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 164             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 165             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 166
 167             /* Calculate squared distance and things based on it */
 168             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 169
 170             rinvsq00         = gmx_fjsp_inv_v2r8(rsq00);
 171
 172             /* Load parameters for j particles */
 173             vdwjidx0A        = 2*vdwtype[jnrA+0];
 174             vdwjidx0B        = 2*vdwtype[jnrB+0];
 175
 176             /**************************
 177              * CALCULATE INTERACTIONS *
 178              **************************/
 179
 180             /* Compute parameters for interactions between i and j atoms */
 181             gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
 182                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 183
 184             /* LENNARD-JONES DISPERSION/REPULSION */
 185
 186             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
 187             vvdw6            = _fjsp_mul_v2r8(c6_00,rinvsix);
 188             vvdw12           = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
 189             vvdw             = _fjsp_msub_v2r8( vvdw12,one_twelfth, _fjsp_mul_v2r8(vvdw6,one_sixth) );
 190             fvdw             = _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw12,vvdw6),rinvsq00);
 191
 192             /* Update potential sum for this i atom from the interaction with this j atom. */
 193             vvdwsum          = _fjsp_add_v2r8(vvdwsum,vvdw);
 194
 195             fscal            = fvdw;
 196
 197             /* Update vectorial force */
 198             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 199             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 200             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 201
 202             gmx_fjsp_decrement_fma_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fscal,dx00,dy00,dz00);
 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_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
 215                                               &jx0,&jy0,&jz0);
 216
 217             /* Calculate displacement vector */
 218             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 219             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 220             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 221
 222             /* Calculate squared distance and things based on it */
 223             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 224
 225             rinvsq00         = gmx_fjsp_inv_v2r8(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_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
 236                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 237
 238             /* LENNARD-JONES DISPERSION/REPULSION */
 239
 240             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
 241             vvdw6            = _fjsp_mul_v2r8(c6_00,rinvsix);
 242             vvdw12           = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
 243             vvdw             = _fjsp_msub_v2r8( vvdw12,one_twelfth, _fjsp_mul_v2r8(vvdw6,one_sixth) );
 244             fvdw             = _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw12,vvdw6),rinvsq00);
 245
 246             /* Update potential sum for this i atom from the interaction with this j atom. */
 247             vvdw             = _fjsp_unpacklo_v2r8(vvdw,_fjsp_setzero_v2r8());
 248             vvdwsum          = _fjsp_add_v2r8(vvdwsum,vvdw);
 249
 250             fscal            = fvdw;
 251
 252             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 253
 254             /* Update vectorial force */
 255             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 256             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 257             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 258
 259             gmx_fjsp_decrement_fma_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fscal,dx00,dy00,dz00);
 260
 261             /* Inner loop uses 35 flops */
 262         }
 263
 264         /* End of innermost loop */
 265
 266         gmx_fjsp_update_iforce_1atom_swizzle_v2r8(fix0,fiy0,fiz0,
 267                                               f+i_coord_offset,fshift+i_shift_offset);
 268
 269         ggid                        = gid[iidx];
 270         /* Update potential energies */
 271         gmx_fjsp_update_1pot_v2r8(vvdwsum,kernel_data->energygrp_vdw+ggid);
 272
 273         /* Increment number of inner iterations */
 274         inneriter                  += j_index_end - j_index_start;
 275
 276         /* Outer loop uses 7 flops */
 277     }
 278
 279     /* Increment number of outer iterations */
 280     outeriter        += nri;
 281
 282     /* Update outer/inner flops */
 283
 284     inc_nrnb(nrnb,eNR_NBKERNEL_VDW_VF,outeriter*7 + inneriter*35);
 285 }
 286 /*
 287  * Gromacs nonbonded kernel:   nb_kernel_ElecNone_VdwLJ_GeomP1P1_F_sparc64_hpc_ace_double
 288  * Electrostatics interaction: None
 289  * VdW interaction:            LennardJones
 290  * Geometry:                   Particle-Particle
 291  * Calculate force/pot:        Force
 292  */
 293 void
 294 nb_kernel_ElecNone_VdwLJ_GeomP1P1_F_sparc64_hpc_ace_double
 295                     (t_nblist                    * gmx_restrict       nlist,
 296                      rvec                        * gmx_restrict          xx,
 297                      rvec                        * gmx_restrict          ff,
 298                      t_forcerec                  * gmx_restrict          fr,
 299                      t_mdatoms                   * gmx_restrict     mdatoms,
 300                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 301                      t_nrnb                      * gmx_restrict        nrnb)
 302 {
 303     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 304      * just 0 for non-waters.
 305      * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
 306      * jnr indices corresponding to data put in the four positions in the SIMD register.
 307      */
 308     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 309     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 310     int              jnrA,jnrB;
 311     int              j_coord_offsetA,j_coord_offsetB;
 312     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 313     real             rcutoff_scalar;
 314     real             *shiftvec,*fshift,*x,*f;
 315     _fjsp_v2r8       tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 316     int              vdwioffset0;
 317     _fjsp_v2r8       ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 318     int              vdwjidx0A,vdwjidx0B;
 319     _fjsp_v2r8       jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 320     _fjsp_v2r8       dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 321     int              nvdwtype;
 322     _fjsp_v2r8       rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 323     int              *vdwtype;
 324     real             *vdwparam;
 325     _fjsp_v2r8       one_sixth   = gmx_fjsp_set1_v2r8(1.0/6.0);
 326     _fjsp_v2r8       one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
 327     _fjsp_v2r8       itab_tmp;
 328     _fjsp_v2r8       dummy_mask,cutoff_mask;
 329     _fjsp_v2r8       one     = gmx_fjsp_set1_v2r8(1.0);
 330     _fjsp_v2r8       two     = gmx_fjsp_set1_v2r8(2.0);
 331     union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
 332
 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_fjsp_load_shift_and_1rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 372
 373         fix0             = _fjsp_setzero_v2r8();
 374         fiy0             = _fjsp_setzero_v2r8();
 375         fiz0             = _fjsp_setzero_v2r8();
 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_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
 392                                               &jx0,&jy0,&jz0);
 393
 394             /* Calculate displacement vector */
 395             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 396             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 397             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 398
 399             /* Calculate squared distance and things based on it */
 400             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 401
 402             rinvsq00         = gmx_fjsp_inv_v2r8(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_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
 414                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 415
 416             /* LENNARD-JONES DISPERSION/REPULSION */
 417
 418             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
 419             fvdw             = _fjsp_mul_v2r8(_fjsp_msub_v2r8(c12_00,rinvsix,c6_00),_fjsp_mul_v2r8(rinvsix,rinvsq00));
 420
 421             fscal            = fvdw;
 422
 423             /* Update vectorial force */
 424             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 425             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 426             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 427
 428             gmx_fjsp_decrement_fma_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fscal,dx00,dy00,dz00);
 429
 430             /* Inner loop uses 30 flops */
 431         }
 432
 433         if(jidx<j_index_end)
 434         {
 435
 436             jnrA             = jjnr[jidx];
 437             j_coord_offsetA  = DIM*jnrA;
 438
 439             /* load j atom coordinates */
 440             gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
 441                                               &jx0,&jy0,&jz0);
 442
 443             /* Calculate displacement vector */
 444             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 445             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 446             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 447
 448             /* Calculate squared distance and things based on it */
 449             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 450
 451             rinvsq00         = gmx_fjsp_inv_v2r8(rsq00);
 452
 453             /* Load parameters for j particles */
 454             vdwjidx0A        = 2*vdwtype[jnrA+0];
 455
 456             /**************************
 457              * CALCULATE INTERACTIONS *
 458              **************************/
 459
 460             /* Compute parameters for interactions between i and j atoms */
 461             gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
 462                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 463
 464             /* LENNARD-JONES DISPERSION/REPULSION */
 465
 466             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
 467             fvdw             = _fjsp_mul_v2r8(_fjsp_msub_v2r8(c12_00,rinvsix,c6_00),_fjsp_mul_v2r8(rinvsix,rinvsq00));
 468
 469             fscal            = fvdw;
 470
 471             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 472
 473             /* Update vectorial force */
 474             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 475             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 476             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 477
 478             gmx_fjsp_decrement_fma_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fscal,dx00,dy00,dz00);
 479
 480             /* Inner loop uses 30 flops */
 481         }
 482
 483         /* End of innermost loop */
 484
 485         gmx_fjsp_update_iforce_1atom_swizzle_v2r8(fix0,fiy0,fiz0,
 486                                               f+i_coord_offset,fshift+i_shift_offset);
 487
 488         /* Increment number of inner iterations */
 489         inneriter                  += j_index_end - j_index_start;
 490
 491         /* Outer loop uses 6 flops */
 492     }
 493
 494     /* Increment number of outer iterations */
 495     outeriter        += nri;
 496
 497     /* Update outer/inner flops */
 498
 499     inc_nrnb(nrnb,eNR_NBKERNEL_VDW_F,outeriter*6 + inneriter*30);
 500 }