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) 2012,2013,2014,2015,2017, 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 "gmxpre.h"
  39
  40 #include "config.h"
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "gromacs/gmxlib/nrnb.h"
  46
  47 #include "kernelutil_x86_avx_128_fma_double.h"
  48
  49 /*
  50  * Gromacs nonbonded kernel:   nb_kernel_ElecNone_VdwLJ_GeomP1P1_VF_avx_128_fma_double
  51  * Electrostatics interaction: None
  52  * VdW interaction:            LennardJones
  53  * Geometry:                   Particle-Particle
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecNone_VdwLJ_GeomP1P1_VF_avx_128_fma_double
  58                     (t_nblist                    * gmx_restrict       nlist,
  59                      rvec                        * gmx_restrict          xx,
  60                      rvec                        * gmx_restrict          ff,
  61                      struct 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     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  67      * just 0 for non-waters.
  68      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
  69      * jnr indices corresponding to data put in the four positions in the SIMD register.
  70      */
  71     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  72     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  73     int              jnrA,jnrB;
  74     int              j_coord_offsetA,j_coord_offsetB;
  75     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  76     real             rcutoff_scalar;
  77     real             *shiftvec,*fshift,*x,*f;
  78     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  79     int              vdwioffset0;
  80     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  81     int              vdwjidx0A,vdwjidx0B;
  82     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  83     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  84     int              nvdwtype;
  85     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  86     int              *vdwtype;
  87     real             *vdwparam;
  88     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
  89     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
  90     __m128d          dummy_mask,cutoff_mask;
  91     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
  92     __m128d          one     = _mm_set1_pd(1.0);
  93     __m128d          two     = _mm_set1_pd(2.0);
  94     x                = xx[0];
  95     f                = ff[0];
  96
  97     nri              = nlist->nri;
  98     iinr             = nlist->iinr;
  99     jindex           = nlist->jindex;
 100     jjnr             = nlist->jjnr;
 101     shiftidx         = nlist->shift;
 102     gid              = nlist->gid;
 103     shiftvec         = fr->shift_vec[0];
 104     fshift           = fr->fshift[0];
 105     nvdwtype         = fr->ntype;
 106     vdwparam         = fr->nbfp;
 107     vdwtype          = mdatoms->typeA;
 108
 109     /* Avoid stupid compiler warnings */
 110     jnrA = jnrB = 0;
 111     j_coord_offsetA = 0;
 112     j_coord_offsetB = 0;
 113
 114     outeriter        = 0;
 115     inneriter        = 0;
 116
 117     /* Start outer loop over neighborlists */
 118     for(iidx=0; iidx<nri; iidx++)
 119     {
 120         /* Load shift vector for this list */
 121         i_shift_offset   = DIM*shiftidx[iidx];
 122
 123         /* Load limits for loop over neighbors */
 124         j_index_start    = jindex[iidx];
 125         j_index_end      = jindex[iidx+1];
 126
 127         /* Get outer coordinate index */
 128         inr              = iinr[iidx];
 129         i_coord_offset   = DIM*inr;
 130
 131         /* Load i particle coords and add shift vector */
 132         gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 133
 134         fix0             = _mm_setzero_pd();
 135         fiy0             = _mm_setzero_pd();
 136         fiz0             = _mm_setzero_pd();
 137
 138         /* Load parameters for i particles */
 139         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 140
 141         /* Reset potential sums */
 142         vvdwsum          = _mm_setzero_pd();
 143
 144         /* Start inner kernel loop */
 145         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 146         {
 147
 148             /* Get j neighbor index, and coordinate index */
 149             jnrA             = jjnr[jidx];
 150             jnrB             = jjnr[jidx+1];
 151             j_coord_offsetA  = DIM*jnrA;
 152             j_coord_offsetB  = DIM*jnrB;
 153
 154             /* load j atom coordinates */
 155             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 156                                               &jx0,&jy0,&jz0);
 157
 158             /* Calculate displacement vector */
 159             dx00             = _mm_sub_pd(ix0,jx0);
 160             dy00             = _mm_sub_pd(iy0,jy0);
 161             dz00             = _mm_sub_pd(iz0,jz0);
 162
 163             /* Calculate squared distance and things based on it */
 164             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 165
 166             rinvsq00         = avx128fma_inv_d(rsq00);
 167
 168             /* Load parameters for j particles */
 169             vdwjidx0A        = 2*vdwtype[jnrA+0];
 170             vdwjidx0B        = 2*vdwtype[jnrB+0];
 171
 172             /**************************
 173              * CALCULATE INTERACTIONS *
 174              **************************/
 175
 176             /* Compute parameters for interactions between i and j atoms */
 177             gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
 178                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 179
 180             /* LENNARD-JONES DISPERSION/REPULSION */
 181
 182             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 183             vvdw6            = _mm_mul_pd(c6_00,rinvsix);
 184             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
 185             vvdw             = _mm_msub_pd( vvdw12,one_twelfth, _mm_mul_pd(vvdw6,one_sixth) );
 186             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
 187
 188             /* Update potential sum for this i atom from the interaction with this j atom. */
 189             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 190
 191             fscal            = fvdw;
 192
 193             /* Update vectorial force */
 194             fix0             = _mm_macc_pd(dx00,fscal,fix0);
 195             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
 196             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
 197
 198             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,
 199                                                    _mm_mul_pd(dx00,fscal),
 200                                                    _mm_mul_pd(dy00,fscal),
 201                                                    _mm_mul_pd(dz00,fscal));
 202
 203             /* Inner loop uses 35 flops */
 204         }
 205
 206         if(jidx<j_index_end)
 207         {
 208
 209             jnrA             = jjnr[jidx];
 210             j_coord_offsetA  = DIM*jnrA;
 211
 212             /* load j atom coordinates */
 213             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 214                                               &jx0,&jy0,&jz0);
 215
 216             /* Calculate displacement vector */
 217             dx00             = _mm_sub_pd(ix0,jx0);
 218             dy00             = _mm_sub_pd(iy0,jy0);
 219             dz00             = _mm_sub_pd(iz0,jz0);
 220
 221             /* Calculate squared distance and things based on it */
 222             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 223
 224             rinvsq00         = avx128fma_inv_d(rsq00);
 225
 226             /* Load parameters for j particles */
 227             vdwjidx0A        = 2*vdwtype[jnrA+0];
 228
 229             /**************************
 230              * CALCULATE INTERACTIONS *
 231              **************************/
 232
 233             /* Compute parameters for interactions between i and j atoms */
 234             gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 235
 236             /* LENNARD-JONES DISPERSION/REPULSION */
 237
 238             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 239             vvdw6            = _mm_mul_pd(c6_00,rinvsix);
 240             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
 241             vvdw             = _mm_msub_pd( vvdw12,one_twelfth, _mm_mul_pd(vvdw6,one_sixth) );
 242             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
 243
 244             /* Update potential sum for this i atom from the interaction with this j atom. */
 245             vvdw             = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
 246             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 247
 248             fscal            = fvdw;
 249
 250             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 251
 252             /* Update vectorial force */
 253             fix0             = _mm_macc_pd(dx00,fscal,fix0);
 254             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
 255             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
 256
 257             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,
 258                                                    _mm_mul_pd(dx00,fscal),
 259                                                    _mm_mul_pd(dy00,fscal),
 260                                                    _mm_mul_pd(dz00,fscal));
 261
 262             /* Inner loop uses 35 flops */
 263         }
 264
 265         /* End of innermost loop */
 266
 267         gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
 268                                               f+i_coord_offset,fshift+i_shift_offset);
 269
 270         ggid                        = gid[iidx];
 271         /* Update potential energies */
 272         gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
 273
 274         /* Increment number of inner iterations */
 275         inneriter                  += j_index_end - j_index_start;
 276
 277         /* Outer loop uses 7 flops */
 278     }
 279
 280     /* Increment number of outer iterations */
 281     outeriter        += nri;
 282
 283     /* Update outer/inner flops */
 284
 285     inc_nrnb(nrnb,eNR_NBKERNEL_VDW_VF,outeriter*7 + inneriter*35);
 286 }
 287 /*
 288  * Gromacs nonbonded kernel:   nb_kernel_ElecNone_VdwLJ_GeomP1P1_F_avx_128_fma_double
 289  * Electrostatics interaction: None
 290  * VdW interaction:            LennardJones
 291  * Geometry:                   Particle-Particle
 292  * Calculate force/pot:        Force
 293  */
 294 void
 295 nb_kernel_ElecNone_VdwLJ_GeomP1P1_F_avx_128_fma_double
 296                     (t_nblist                    * gmx_restrict       nlist,
 297                      rvec                        * gmx_restrict          xx,
 298                      rvec                        * gmx_restrict          ff,
 299                      struct t_forcerec           * gmx_restrict          fr,
 300                      t_mdatoms                   * gmx_restrict     mdatoms,
 301                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 302                      t_nrnb                      * gmx_restrict        nrnb)
 303 {
 304     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 305      * just 0 for non-waters.
 306      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
 307      * jnr indices corresponding to data put in the four positions in the SIMD register.
 308      */
 309     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 310     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 311     int              jnrA,jnrB;
 312     int              j_coord_offsetA,j_coord_offsetB;
 313     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 314     real             rcutoff_scalar;
 315     real             *shiftvec,*fshift,*x,*f;
 316     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 317     int              vdwioffset0;
 318     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 319     int              vdwjidx0A,vdwjidx0B;
 320     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 321     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 322     int              nvdwtype;
 323     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 324     int              *vdwtype;
 325     real             *vdwparam;
 326     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
 327     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
 328     __m128d          dummy_mask,cutoff_mask;
 329     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 330     __m128d          one     = _mm_set1_pd(1.0);
 331     __m128d          two     = _mm_set1_pd(2.0);
 332     x                = xx[0];
 333     f                = ff[0];
 334
 335     nri              = nlist->nri;
 336     iinr             = nlist->iinr;
 337     jindex           = nlist->jindex;
 338     jjnr             = nlist->jjnr;
 339     shiftidx         = nlist->shift;
 340     gid              = nlist->gid;
 341     shiftvec         = fr->shift_vec[0];
 342     fshift           = fr->fshift[0];
 343     nvdwtype         = fr->ntype;
 344     vdwparam         = fr->nbfp;
 345     vdwtype          = mdatoms->typeA;
 346
 347     /* Avoid stupid compiler warnings */
 348     jnrA = jnrB = 0;
 349     j_coord_offsetA = 0;
 350     j_coord_offsetB = 0;
 351
 352     outeriter        = 0;
 353     inneriter        = 0;
 354
 355     /* Start outer loop over neighborlists */
 356     for(iidx=0; iidx<nri; iidx++)
 357     {
 358         /* Load shift vector for this list */
 359         i_shift_offset   = DIM*shiftidx[iidx];
 360
 361         /* Load limits for loop over neighbors */
 362         j_index_start    = jindex[iidx];
 363         j_index_end      = jindex[iidx+1];
 364
 365         /* Get outer coordinate index */
 366         inr              = iinr[iidx];
 367         i_coord_offset   = DIM*inr;
 368
 369         /* Load i particle coords and add shift vector */
 370         gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 371
 372         fix0             = _mm_setzero_pd();
 373         fiy0             = _mm_setzero_pd();
 374         fiz0             = _mm_setzero_pd();
 375
 376         /* Load parameters for i particles */
 377         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 378
 379         /* Start inner kernel loop */
 380         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 381         {
 382
 383             /* Get j neighbor index, and coordinate index */
 384             jnrA             = jjnr[jidx];
 385             jnrB             = jjnr[jidx+1];
 386             j_coord_offsetA  = DIM*jnrA;
 387             j_coord_offsetB  = DIM*jnrB;
 388
 389             /* load j atom coordinates */
 390             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 391                                               &jx0,&jy0,&jz0);
 392
 393             /* Calculate displacement vector */
 394             dx00             = _mm_sub_pd(ix0,jx0);
 395             dy00             = _mm_sub_pd(iy0,jy0);
 396             dz00             = _mm_sub_pd(iz0,jz0);
 397
 398             /* Calculate squared distance and things based on it */
 399             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 400
 401             rinvsq00         = avx128fma_inv_d(rsq00);
 402
 403             /* Load parameters for j particles */
 404             vdwjidx0A        = 2*vdwtype[jnrA+0];
 405             vdwjidx0B        = 2*vdwtype[jnrB+0];
 406
 407             /**************************
 408              * CALCULATE INTERACTIONS *
 409              **************************/
 410
 411             /* Compute parameters for interactions between i and j atoms */
 412             gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
 413                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 414
 415             /* LENNARD-JONES DISPERSION/REPULSION */
 416
 417             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 418             fvdw             = _mm_mul_pd(_mm_msub_pd(c12_00,rinvsix,c6_00),_mm_mul_pd(rinvsix,rinvsq00));
 419
 420             fscal            = fvdw;
 421
 422             /* Update vectorial force */
 423             fix0             = _mm_macc_pd(dx00,fscal,fix0);
 424             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
 425             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
 426
 427             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,
 428                                                    _mm_mul_pd(dx00,fscal),
 429                                                    _mm_mul_pd(dy00,fscal),
 430                                                    _mm_mul_pd(dz00,fscal));
 431
 432             /* Inner loop uses 30 flops */
 433         }
 434
 435         if(jidx<j_index_end)
 436         {
 437
 438             jnrA             = jjnr[jidx];
 439             j_coord_offsetA  = DIM*jnrA;
 440
 441             /* load j atom coordinates */
 442             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 443                                               &jx0,&jy0,&jz0);
 444
 445             /* Calculate displacement vector */
 446             dx00             = _mm_sub_pd(ix0,jx0);
 447             dy00             = _mm_sub_pd(iy0,jy0);
 448             dz00             = _mm_sub_pd(iz0,jz0);
 449
 450             /* Calculate squared distance and things based on it */
 451             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 452
 453             rinvsq00         = avx128fma_inv_d(rsq00);
 454
 455             /* Load parameters for j particles */
 456             vdwjidx0A        = 2*vdwtype[jnrA+0];
 457
 458             /**************************
 459              * CALCULATE INTERACTIONS *
 460              **************************/
 461
 462             /* Compute parameters for interactions between i and j atoms */
 463             gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 464
 465             /* LENNARD-JONES DISPERSION/REPULSION */
 466
 467             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 468             fvdw             = _mm_mul_pd(_mm_msub_pd(c12_00,rinvsix,c6_00),_mm_mul_pd(rinvsix,rinvsq00));
 469
 470             fscal            = fvdw;
 471
 472             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 473
 474             /* Update vectorial force */
 475             fix0             = _mm_macc_pd(dx00,fscal,fix0);
 476             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
 477             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
 478
 479             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,
 480                                                    _mm_mul_pd(dx00,fscal),
 481                                                    _mm_mul_pd(dy00,fscal),
 482                                                    _mm_mul_pd(dz00,fscal));
 483
 484             /* Inner loop uses 30 flops */
 485         }
 486
 487         /* End of innermost loop */
 488
 489         gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
 490                                               f+i_coord_offset,fshift+i_shift_offset);
 491
 492         /* Increment number of inner iterations */
 493         inneriter                  += j_index_end - j_index_start;
 494
 495         /* Outer loop uses 6 flops */
 496     }
 497
 498     /* Increment number of outer iterations */
 499     outeriter        += nri;
 500
 501     /* Update outer/inner flops */
 502
 503     inc_nrnb(nrnb,eNR_NBKERNEL_VDW_F,outeriter*6 + inneriter*30);
 504 }