src/gromacs/gmxlib/nonbonded/nb_kernel_avx_256_single/nb_kernel_ElecNone_VdwLJSw_GeomP1P1_avx_256_single.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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  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS avx_256_single 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_256_single.h"
  48 #include "kernelutil_x86_avx_256_single.h"
  49
  50 /*
  51  * Gromacs nonbonded kernel:   nb_kernel_ElecNone_VdwLJSw_GeomP1P1_VF_avx_256_single
  52  * Electrostatics interaction: None
  53  * VdW interaction:            LennardJones
  54  * Geometry:                   Particle-Particle
  55  * Calculate force/pot:        PotentialAndForce
  56  */
  57 void
  58 nb_kernel_ElecNone_VdwLJSw_GeomP1P1_VF_avx_256_single
  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,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight 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,jnrC,jnrD;
  75     int              jnrE,jnrF,jnrG,jnrH;
  76     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
  77     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
  78     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  79     int              j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
  80     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  81     real             rcutoff_scalar;
  82     real             *shiftvec,*fshift,*x,*f;
  83     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
  84     real             scratch[4*DIM];
  85     __m256           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  86     real *           vdwioffsetptr0;
  87     __m256           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  88     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
  89     __m256           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  90     __m256           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  91     int              nvdwtype;
  92     __m256           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  93     int              *vdwtype;
  94     real             *vdwparam;
  95     __m256           one_sixth   = _mm256_set1_ps(1.0/6.0);
  96     __m256           one_twelfth = _mm256_set1_ps(1.0/12.0);
  97     __m256           rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
  98     real             rswitch_scalar,d_scalar;
  99     __m256           dummy_mask,cutoff_mask;
 100     __m256           signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
 101     __m256           one     = _mm256_set1_ps(1.0);
 102     __m256           two     = _mm256_set1_ps(2.0);
 103     x                = xx[0];
 104     f                = ff[0];
 105
 106     nri              = nlist->nri;
 107     iinr             = nlist->iinr;
 108     jindex           = nlist->jindex;
 109     jjnr             = nlist->jjnr;
 110     shiftidx         = nlist->shift;
 111     gid              = nlist->gid;
 112     shiftvec         = fr->shift_vec[0];
 113     fshift           = fr->fshift[0];
 114     nvdwtype         = fr->ntype;
 115     vdwparam         = fr->nbfp;
 116     vdwtype          = mdatoms->typeA;
 117
 118     rcutoff_scalar   = fr->rvdw;
 119     rcutoff          = _mm256_set1_ps(rcutoff_scalar);
 120     rcutoff2         = _mm256_mul_ps(rcutoff,rcutoff);
 121
 122     rswitch_scalar   = fr->rvdw_switch;
 123     rswitch          = _mm256_set1_ps(rswitch_scalar);
 124     /* Setup switch parameters */
 125     d_scalar         = rcutoff_scalar-rswitch_scalar;
 126     d                = _mm256_set1_ps(d_scalar);
 127     swV3             = _mm256_set1_ps(-10.0/(d_scalar*d_scalar*d_scalar));
 128     swV4             = _mm256_set1_ps( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
 129     swV5             = _mm256_set1_ps( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
 130     swF2             = _mm256_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar));
 131     swF3             = _mm256_set1_ps( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
 132     swF4             = _mm256_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
 133
 134     /* Avoid stupid compiler warnings */
 135     jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
 136     j_coord_offsetA = 0;
 137     j_coord_offsetB = 0;
 138     j_coord_offsetC = 0;
 139     j_coord_offsetD = 0;
 140     j_coord_offsetE = 0;
 141     j_coord_offsetF = 0;
 142     j_coord_offsetG = 0;
 143     j_coord_offsetH = 0;
 144
 145     outeriter        = 0;
 146     inneriter        = 0;
 147
 148     for(iidx=0;iidx<4*DIM;iidx++)
 149     {
 150         scratch[iidx] = 0.0;
 151     }
 152
 153     /* Start outer loop over neighborlists */
 154     for(iidx=0; iidx<nri; iidx++)
 155     {
 156         /* Load shift vector for this list */
 157         i_shift_offset   = DIM*shiftidx[iidx];
 158
 159         /* Load limits for loop over neighbors */
 160         j_index_start    = jindex[iidx];
 161         j_index_end      = jindex[iidx+1];
 162
 163         /* Get outer coordinate index */
 164         inr              = iinr[iidx];
 165         i_coord_offset   = DIM*inr;
 166
 167         /* Load i particle coords and add shift vector */
 168         gmx_mm256_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 169
 170         fix0             = _mm256_setzero_ps();
 171         fiy0             = _mm256_setzero_ps();
 172         fiz0             = _mm256_setzero_ps();
 173
 174         /* Load parameters for i particles */
 175         vdwioffsetptr0   = vdwparam+2*nvdwtype*vdwtype[inr+0];
 176
 177         /* Reset potential sums */
 178         vvdwsum          = _mm256_setzero_ps();
 179
 180         /* Start inner kernel loop */
 181         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
 182         {
 183
 184             /* Get j neighbor index, and coordinate index */
 185             jnrA             = jjnr[jidx];
 186             jnrB             = jjnr[jidx+1];
 187             jnrC             = jjnr[jidx+2];
 188             jnrD             = jjnr[jidx+3];
 189             jnrE             = jjnr[jidx+4];
 190             jnrF             = jjnr[jidx+5];
 191             jnrG             = jjnr[jidx+6];
 192             jnrH             = jjnr[jidx+7];
 193             j_coord_offsetA  = DIM*jnrA;
 194             j_coord_offsetB  = DIM*jnrB;
 195             j_coord_offsetC  = DIM*jnrC;
 196             j_coord_offsetD  = DIM*jnrD;
 197             j_coord_offsetE  = DIM*jnrE;
 198             j_coord_offsetF  = DIM*jnrF;
 199             j_coord_offsetG  = DIM*jnrG;
 200             j_coord_offsetH  = DIM*jnrH;
 201
 202             /* load j atom coordinates */
 203             gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 204                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 205                                                  x+j_coord_offsetE,x+j_coord_offsetF,
 206                                                  x+j_coord_offsetG,x+j_coord_offsetH,
 207                                                  &jx0,&jy0,&jz0);
 208
 209             /* Calculate displacement vector */
 210             dx00             = _mm256_sub_ps(ix0,jx0);
 211             dy00             = _mm256_sub_ps(iy0,jy0);
 212             dz00             = _mm256_sub_ps(iz0,jz0);
 213
 214             /* Calculate squared distance and things based on it */
 215             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
 216
 217             rinv00           = gmx_mm256_invsqrt_ps(rsq00);
 218
 219             rinvsq00         = _mm256_mul_ps(rinv00,rinv00);
 220
 221             /* Load parameters for j particles */
 222             vdwjidx0A        = 2*vdwtype[jnrA+0];
 223             vdwjidx0B        = 2*vdwtype[jnrB+0];
 224             vdwjidx0C        = 2*vdwtype[jnrC+0];
 225             vdwjidx0D        = 2*vdwtype[jnrD+0];
 226             vdwjidx0E        = 2*vdwtype[jnrE+0];
 227             vdwjidx0F        = 2*vdwtype[jnrF+0];
 228             vdwjidx0G        = 2*vdwtype[jnrG+0];
 229             vdwjidx0H        = 2*vdwtype[jnrH+0];
 230
 231             /**************************
 232              * CALCULATE INTERACTIONS *
 233              **************************/
 234
 235             if (gmx_mm256_any_lt(rsq00,rcutoff2))
 236             {
 237
 238             r00              = _mm256_mul_ps(rsq00,rinv00);
 239
 240             /* Compute parameters for interactions between i and j atoms */
 241             gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
 242                                             vdwioffsetptr0+vdwjidx0B,
 243                                             vdwioffsetptr0+vdwjidx0C,
 244                                             vdwioffsetptr0+vdwjidx0D,
 245                                             vdwioffsetptr0+vdwjidx0E,
 246                                             vdwioffsetptr0+vdwjidx0F,
 247                                             vdwioffsetptr0+vdwjidx0G,
 248                                             vdwioffsetptr0+vdwjidx0H,
 249                                             &c6_00,&c12_00);
 250
 251             /* LENNARD-JONES DISPERSION/REPULSION */
 252
 253             rinvsix          = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 254             vvdw6            = _mm256_mul_ps(c6_00,rinvsix);
 255             vvdw12           = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
 256             vvdw             = _mm256_sub_ps( _mm256_mul_ps(vvdw12,one_twelfth) , _mm256_mul_ps(vvdw6,one_sixth) );
 257             fvdw             = _mm256_mul_ps(_mm256_sub_ps(vvdw12,vvdw6),rinvsq00);
 258
 259             d                = _mm256_sub_ps(r00,rswitch);
 260             d                = _mm256_max_ps(d,_mm256_setzero_ps());
 261             d2               = _mm256_mul_ps(d,d);
 262             sw               = _mm256_add_ps(one,_mm256_mul_ps(d2,_mm256_mul_ps(d,_mm256_add_ps(swV3,_mm256_mul_ps(d,_mm256_add_ps(swV4,_mm256_mul_ps(d,swV5)))))));
 263
 264             dsw              = _mm256_mul_ps(d2,_mm256_add_ps(swF2,_mm256_mul_ps(d,_mm256_add_ps(swF3,_mm256_mul_ps(d,swF4)))));
 265
 266             /* Evaluate switch function */
 267             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 268             fvdw             = _mm256_sub_ps( _mm256_mul_ps(fvdw,sw) , _mm256_mul_ps(rinv00,_mm256_mul_ps(vvdw,dsw)) );
 269             vvdw             = _mm256_mul_ps(vvdw,sw);
 270             cutoff_mask      = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
 271
 272             /* Update potential sum for this i atom from the interaction with this j atom. */
 273             vvdw             = _mm256_and_ps(vvdw,cutoff_mask);
 274             vvdwsum          = _mm256_add_ps(vvdwsum,vvdw);
 275
 276             fscal            = fvdw;
 277
 278             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 279
 280             /* Calculate temporary vectorial force */
 281             tx               = _mm256_mul_ps(fscal,dx00);
 282             ty               = _mm256_mul_ps(fscal,dy00);
 283             tz               = _mm256_mul_ps(fscal,dz00);
 284
 285             /* Update vectorial force */
 286             fix0             = _mm256_add_ps(fix0,tx);
 287             fiy0             = _mm256_add_ps(fiy0,ty);
 288             fiz0             = _mm256_add_ps(fiz0,tz);
 289
 290             fjptrA             = f+j_coord_offsetA;
 291             fjptrB             = f+j_coord_offsetB;
 292             fjptrC             = f+j_coord_offsetC;
 293             fjptrD             = f+j_coord_offsetD;
 294             fjptrE             = f+j_coord_offsetE;
 295             fjptrF             = f+j_coord_offsetF;
 296             fjptrG             = f+j_coord_offsetG;
 297             fjptrH             = f+j_coord_offsetH;
 298             gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
 299
 300             }
 301
 302             /* Inner loop uses 59 flops */
 303         }
 304
 305         if(jidx<j_index_end)
 306         {
 307
 308             /* Get j neighbor index, and coordinate index */
 309             jnrlistA         = jjnr[jidx];
 310             jnrlistB         = jjnr[jidx+1];
 311             jnrlistC         = jjnr[jidx+2];
 312             jnrlistD         = jjnr[jidx+3];
 313             jnrlistE         = jjnr[jidx+4];
 314             jnrlistF         = jjnr[jidx+5];
 315             jnrlistG         = jjnr[jidx+6];
 316             jnrlistH         = jjnr[jidx+7];
 317             /* Sign of each element will be negative for non-real atoms.
 318              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 319              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 320              */
 321             dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
 322                                             gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
 323
 324             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 325             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 326             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 327             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 328             jnrE       = (jnrlistE>=0) ? jnrlistE : 0;
 329             jnrF       = (jnrlistF>=0) ? jnrlistF : 0;
 330             jnrG       = (jnrlistG>=0) ? jnrlistG : 0;
 331             jnrH       = (jnrlistH>=0) ? jnrlistH : 0;
 332             j_coord_offsetA  = DIM*jnrA;
 333             j_coord_offsetB  = DIM*jnrB;
 334             j_coord_offsetC  = DIM*jnrC;
 335             j_coord_offsetD  = DIM*jnrD;
 336             j_coord_offsetE  = DIM*jnrE;
 337             j_coord_offsetF  = DIM*jnrF;
 338             j_coord_offsetG  = DIM*jnrG;
 339             j_coord_offsetH  = DIM*jnrH;
 340
 341             /* load j atom coordinates */
 342             gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 343                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 344                                                  x+j_coord_offsetE,x+j_coord_offsetF,
 345                                                  x+j_coord_offsetG,x+j_coord_offsetH,
 346                                                  &jx0,&jy0,&jz0);
 347
 348             /* Calculate displacement vector */
 349             dx00             = _mm256_sub_ps(ix0,jx0);
 350             dy00             = _mm256_sub_ps(iy0,jy0);
 351             dz00             = _mm256_sub_ps(iz0,jz0);
 352
 353             /* Calculate squared distance and things based on it */
 354             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
 355
 356             rinv00           = gmx_mm256_invsqrt_ps(rsq00);
 357
 358             rinvsq00         = _mm256_mul_ps(rinv00,rinv00);
 359
 360             /* Load parameters for j particles */
 361             vdwjidx0A        = 2*vdwtype[jnrA+0];
 362             vdwjidx0B        = 2*vdwtype[jnrB+0];
 363             vdwjidx0C        = 2*vdwtype[jnrC+0];
 364             vdwjidx0D        = 2*vdwtype[jnrD+0];
 365             vdwjidx0E        = 2*vdwtype[jnrE+0];
 366             vdwjidx0F        = 2*vdwtype[jnrF+0];
 367             vdwjidx0G        = 2*vdwtype[jnrG+0];
 368             vdwjidx0H        = 2*vdwtype[jnrH+0];
 369
 370             /**************************
 371              * CALCULATE INTERACTIONS *
 372              **************************/
 373
 374             if (gmx_mm256_any_lt(rsq00,rcutoff2))
 375             {
 376
 377             r00              = _mm256_mul_ps(rsq00,rinv00);
 378             r00              = _mm256_andnot_ps(dummy_mask,r00);
 379
 380             /* Compute parameters for interactions between i and j atoms */
 381             gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
 382                                             vdwioffsetptr0+vdwjidx0B,
 383                                             vdwioffsetptr0+vdwjidx0C,
 384                                             vdwioffsetptr0+vdwjidx0D,
 385                                             vdwioffsetptr0+vdwjidx0E,
 386                                             vdwioffsetptr0+vdwjidx0F,
 387                                             vdwioffsetptr0+vdwjidx0G,
 388                                             vdwioffsetptr0+vdwjidx0H,
 389                                             &c6_00,&c12_00);
 390
 391             /* LENNARD-JONES DISPERSION/REPULSION */
 392
 393             rinvsix          = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 394             vvdw6            = _mm256_mul_ps(c6_00,rinvsix);
 395             vvdw12           = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
 396             vvdw             = _mm256_sub_ps( _mm256_mul_ps(vvdw12,one_twelfth) , _mm256_mul_ps(vvdw6,one_sixth) );
 397             fvdw             = _mm256_mul_ps(_mm256_sub_ps(vvdw12,vvdw6),rinvsq00);
 398
 399             d                = _mm256_sub_ps(r00,rswitch);
 400             d                = _mm256_max_ps(d,_mm256_setzero_ps());
 401             d2               = _mm256_mul_ps(d,d);
 402             sw               = _mm256_add_ps(one,_mm256_mul_ps(d2,_mm256_mul_ps(d,_mm256_add_ps(swV3,_mm256_mul_ps(d,_mm256_add_ps(swV4,_mm256_mul_ps(d,swV5)))))));
 403
 404             dsw              = _mm256_mul_ps(d2,_mm256_add_ps(swF2,_mm256_mul_ps(d,_mm256_add_ps(swF3,_mm256_mul_ps(d,swF4)))));
 405
 406             /* Evaluate switch function */
 407             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 408             fvdw             = _mm256_sub_ps( _mm256_mul_ps(fvdw,sw) , _mm256_mul_ps(rinv00,_mm256_mul_ps(vvdw,dsw)) );
 409             vvdw             = _mm256_mul_ps(vvdw,sw);
 410             cutoff_mask      = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
 411
 412             /* Update potential sum for this i atom from the interaction with this j atom. */
 413             vvdw             = _mm256_and_ps(vvdw,cutoff_mask);
 414             vvdw             = _mm256_andnot_ps(dummy_mask,vvdw);
 415             vvdwsum          = _mm256_add_ps(vvdwsum,vvdw);
 416
 417             fscal            = fvdw;
 418
 419             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 420
 421             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 422
 423             /* Calculate temporary vectorial force */
 424             tx               = _mm256_mul_ps(fscal,dx00);
 425             ty               = _mm256_mul_ps(fscal,dy00);
 426             tz               = _mm256_mul_ps(fscal,dz00);
 427
 428             /* Update vectorial force */
 429             fix0             = _mm256_add_ps(fix0,tx);
 430             fiy0             = _mm256_add_ps(fiy0,ty);
 431             fiz0             = _mm256_add_ps(fiz0,tz);
 432
 433             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 434             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 435             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 436             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 437             fjptrE             = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
 438             fjptrF             = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
 439             fjptrG             = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
 440             fjptrH             = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
 441             gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
 442
 443             }
 444
 445             /* Inner loop uses 60 flops */
 446         }
 447
 448         /* End of innermost loop */
 449
 450         gmx_mm256_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
 451                                                  f+i_coord_offset,fshift+i_shift_offset);
 452
 453         ggid                        = gid[iidx];
 454         /* Update potential energies */
 455         gmx_mm256_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
 456
 457         /* Increment number of inner iterations */
 458         inneriter                  += j_index_end - j_index_start;
 459
 460         /* Outer loop uses 7 flops */
 461     }
 462
 463     /* Increment number of outer iterations */
 464     outeriter        += nri;
 465
 466     /* Update outer/inner flops */
 467
 468     inc_nrnb(nrnb,eNR_NBKERNEL_VDW_VF,outeriter*7 + inneriter*60);
 469 }
 470 /*
 471  * Gromacs nonbonded kernel:   nb_kernel_ElecNone_VdwLJSw_GeomP1P1_F_avx_256_single
 472  * Electrostatics interaction: None
 473  * VdW interaction:            LennardJones
 474  * Geometry:                   Particle-Particle
 475  * Calculate force/pot:        Force
 476  */
 477 void
 478 nb_kernel_ElecNone_VdwLJSw_GeomP1P1_F_avx_256_single
 479                     (t_nblist                    * gmx_restrict       nlist,
 480                      rvec                        * gmx_restrict          xx,
 481                      rvec                        * gmx_restrict          ff,
 482                      t_forcerec                  * gmx_restrict          fr,
 483                      t_mdatoms                   * gmx_restrict     mdatoms,
 484                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 485                      t_nrnb                      * gmx_restrict        nrnb)
 486 {
 487     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 488      * just 0 for non-waters.
 489      * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
 490      * jnr indices corresponding to data put in the four positions in the SIMD register.
 491      */
 492     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 493     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 494     int              jnrA,jnrB,jnrC,jnrD;
 495     int              jnrE,jnrF,jnrG,jnrH;
 496     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
 497     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
 498     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
 499     int              j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
 500     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 501     real             rcutoff_scalar;
 502     real             *shiftvec,*fshift,*x,*f;
 503     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
 504     real             scratch[4*DIM];
 505     __m256           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 506     real *           vdwioffsetptr0;
 507     __m256           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 508     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
 509     __m256           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 510     __m256           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 511     int              nvdwtype;
 512     __m256           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 513     int              *vdwtype;
 514     real             *vdwparam;
 515     __m256           one_sixth   = _mm256_set1_ps(1.0/6.0);
 516     __m256           one_twelfth = _mm256_set1_ps(1.0/12.0);
 517     __m256           rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
 518     real             rswitch_scalar,d_scalar;
 519     __m256           dummy_mask,cutoff_mask;
 520     __m256           signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
 521     __m256           one     = _mm256_set1_ps(1.0);
 522     __m256           two     = _mm256_set1_ps(2.0);
 523     x                = xx[0];
 524     f                = ff[0];
 525
 526     nri              = nlist->nri;
 527     iinr             = nlist->iinr;
 528     jindex           = nlist->jindex;
 529     jjnr             = nlist->jjnr;
 530     shiftidx         = nlist->shift;
 531     gid              = nlist->gid;
 532     shiftvec         = fr->shift_vec[0];
 533     fshift           = fr->fshift[0];
 534     nvdwtype         = fr->ntype;
 535     vdwparam         = fr->nbfp;
 536     vdwtype          = mdatoms->typeA;
 537
 538     rcutoff_scalar   = fr->rvdw;
 539     rcutoff          = _mm256_set1_ps(rcutoff_scalar);
 540     rcutoff2         = _mm256_mul_ps(rcutoff,rcutoff);
 541
 542     rswitch_scalar   = fr->rvdw_switch;
 543     rswitch          = _mm256_set1_ps(rswitch_scalar);
 544     /* Setup switch parameters */
 545     d_scalar         = rcutoff_scalar-rswitch_scalar;
 546     d                = _mm256_set1_ps(d_scalar);
 547     swV3             = _mm256_set1_ps(-10.0/(d_scalar*d_scalar*d_scalar));
 548     swV4             = _mm256_set1_ps( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
 549     swV5             = _mm256_set1_ps( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
 550     swF2             = _mm256_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar));
 551     swF3             = _mm256_set1_ps( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
 552     swF4             = _mm256_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
 553
 554     /* Avoid stupid compiler warnings */
 555     jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
 556     j_coord_offsetA = 0;
 557     j_coord_offsetB = 0;
 558     j_coord_offsetC = 0;
 559     j_coord_offsetD = 0;
 560     j_coord_offsetE = 0;
 561     j_coord_offsetF = 0;
 562     j_coord_offsetG = 0;
 563     j_coord_offsetH = 0;
 564
 565     outeriter        = 0;
 566     inneriter        = 0;
 567
 568     for(iidx=0;iidx<4*DIM;iidx++)
 569     {
 570         scratch[iidx] = 0.0;
 571     }
 572
 573     /* Start outer loop over neighborlists */
 574     for(iidx=0; iidx<nri; iidx++)
 575     {
 576         /* Load shift vector for this list */
 577         i_shift_offset   = DIM*shiftidx[iidx];
 578
 579         /* Load limits for loop over neighbors */
 580         j_index_start    = jindex[iidx];
 581         j_index_end      = jindex[iidx+1];
 582
 583         /* Get outer coordinate index */
 584         inr              = iinr[iidx];
 585         i_coord_offset   = DIM*inr;
 586
 587         /* Load i particle coords and add shift vector */
 588         gmx_mm256_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 589
 590         fix0             = _mm256_setzero_ps();
 591         fiy0             = _mm256_setzero_ps();
 592         fiz0             = _mm256_setzero_ps();
 593
 594         /* Load parameters for i particles */
 595         vdwioffsetptr0   = vdwparam+2*nvdwtype*vdwtype[inr+0];
 596
 597         /* Start inner kernel loop */
 598         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
 599         {
 600
 601             /* Get j neighbor index, and coordinate index */
 602             jnrA             = jjnr[jidx];
 603             jnrB             = jjnr[jidx+1];
 604             jnrC             = jjnr[jidx+2];
 605             jnrD             = jjnr[jidx+3];
 606             jnrE             = jjnr[jidx+4];
 607             jnrF             = jjnr[jidx+5];
 608             jnrG             = jjnr[jidx+6];
 609             jnrH             = jjnr[jidx+7];
 610             j_coord_offsetA  = DIM*jnrA;
 611             j_coord_offsetB  = DIM*jnrB;
 612             j_coord_offsetC  = DIM*jnrC;
 613             j_coord_offsetD  = DIM*jnrD;
 614             j_coord_offsetE  = DIM*jnrE;
 615             j_coord_offsetF  = DIM*jnrF;
 616             j_coord_offsetG  = DIM*jnrG;
 617             j_coord_offsetH  = DIM*jnrH;
 618
 619             /* load j atom coordinates */
 620             gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 621                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 622                                                  x+j_coord_offsetE,x+j_coord_offsetF,
 623                                                  x+j_coord_offsetG,x+j_coord_offsetH,
 624                                                  &jx0,&jy0,&jz0);
 625
 626             /* Calculate displacement vector */
 627             dx00             = _mm256_sub_ps(ix0,jx0);
 628             dy00             = _mm256_sub_ps(iy0,jy0);
 629             dz00             = _mm256_sub_ps(iz0,jz0);
 630
 631             /* Calculate squared distance and things based on it */
 632             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
 633
 634             rinv00           = gmx_mm256_invsqrt_ps(rsq00);
 635
 636             rinvsq00         = _mm256_mul_ps(rinv00,rinv00);
 637
 638             /* Load parameters for j particles */
 639             vdwjidx0A        = 2*vdwtype[jnrA+0];
 640             vdwjidx0B        = 2*vdwtype[jnrB+0];
 641             vdwjidx0C        = 2*vdwtype[jnrC+0];
 642             vdwjidx0D        = 2*vdwtype[jnrD+0];
 643             vdwjidx0E        = 2*vdwtype[jnrE+0];
 644             vdwjidx0F        = 2*vdwtype[jnrF+0];
 645             vdwjidx0G        = 2*vdwtype[jnrG+0];
 646             vdwjidx0H        = 2*vdwtype[jnrH+0];
 647
 648             /**************************
 649              * CALCULATE INTERACTIONS *
 650              **************************/
 651
 652             if (gmx_mm256_any_lt(rsq00,rcutoff2))
 653             {
 654
 655             r00              = _mm256_mul_ps(rsq00,rinv00);
 656
 657             /* Compute parameters for interactions between i and j atoms */
 658             gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
 659                                             vdwioffsetptr0+vdwjidx0B,
 660                                             vdwioffsetptr0+vdwjidx0C,
 661                                             vdwioffsetptr0+vdwjidx0D,
 662                                             vdwioffsetptr0+vdwjidx0E,
 663                                             vdwioffsetptr0+vdwjidx0F,
 664                                             vdwioffsetptr0+vdwjidx0G,
 665                                             vdwioffsetptr0+vdwjidx0H,
 666                                             &c6_00,&c12_00);
 667
 668             /* LENNARD-JONES DISPERSION/REPULSION */
 669
 670             rinvsix          = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 671             vvdw6            = _mm256_mul_ps(c6_00,rinvsix);
 672             vvdw12           = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
 673             vvdw             = _mm256_sub_ps( _mm256_mul_ps(vvdw12,one_twelfth) , _mm256_mul_ps(vvdw6,one_sixth) );
 674             fvdw             = _mm256_mul_ps(_mm256_sub_ps(vvdw12,vvdw6),rinvsq00);
 675
 676             d                = _mm256_sub_ps(r00,rswitch);
 677             d                = _mm256_max_ps(d,_mm256_setzero_ps());
 678             d2               = _mm256_mul_ps(d,d);
 679             sw               = _mm256_add_ps(one,_mm256_mul_ps(d2,_mm256_mul_ps(d,_mm256_add_ps(swV3,_mm256_mul_ps(d,_mm256_add_ps(swV4,_mm256_mul_ps(d,swV5)))))));
 680
 681             dsw              = _mm256_mul_ps(d2,_mm256_add_ps(swF2,_mm256_mul_ps(d,_mm256_add_ps(swF3,_mm256_mul_ps(d,swF4)))));
 682
 683             /* Evaluate switch function */
 684             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 685             fvdw             = _mm256_sub_ps( _mm256_mul_ps(fvdw,sw) , _mm256_mul_ps(rinv00,_mm256_mul_ps(vvdw,dsw)) );
 686             cutoff_mask      = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
 687
 688             fscal            = fvdw;
 689
 690             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 691
 692             /* Calculate temporary vectorial force */
 693             tx               = _mm256_mul_ps(fscal,dx00);
 694             ty               = _mm256_mul_ps(fscal,dy00);
 695             tz               = _mm256_mul_ps(fscal,dz00);
 696
 697             /* Update vectorial force */
 698             fix0             = _mm256_add_ps(fix0,tx);
 699             fiy0             = _mm256_add_ps(fiy0,ty);
 700             fiz0             = _mm256_add_ps(fiz0,tz);
 701
 702             fjptrA             = f+j_coord_offsetA;
 703             fjptrB             = f+j_coord_offsetB;
 704             fjptrC             = f+j_coord_offsetC;
 705             fjptrD             = f+j_coord_offsetD;
 706             fjptrE             = f+j_coord_offsetE;
 707             fjptrF             = f+j_coord_offsetF;
 708             fjptrG             = f+j_coord_offsetG;
 709             fjptrH             = f+j_coord_offsetH;
 710             gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
 711
 712             }
 713
 714             /* Inner loop uses 56 flops */
 715         }
 716
 717         if(jidx<j_index_end)
 718         {
 719
 720             /* Get j neighbor index, and coordinate index */
 721             jnrlistA         = jjnr[jidx];
 722             jnrlistB         = jjnr[jidx+1];
 723             jnrlistC         = jjnr[jidx+2];
 724             jnrlistD         = jjnr[jidx+3];
 725             jnrlistE         = jjnr[jidx+4];
 726             jnrlistF         = jjnr[jidx+5];
 727             jnrlistG         = jjnr[jidx+6];
 728             jnrlistH         = jjnr[jidx+7];
 729             /* Sign of each element will be negative for non-real atoms.
 730              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 731              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 732              */
 733             dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
 734                                             gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
 735
 736             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 737             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 738             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 739             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 740             jnrE       = (jnrlistE>=0) ? jnrlistE : 0;
 741             jnrF       = (jnrlistF>=0) ? jnrlistF : 0;
 742             jnrG       = (jnrlistG>=0) ? jnrlistG : 0;
 743             jnrH       = (jnrlistH>=0) ? jnrlistH : 0;
 744             j_coord_offsetA  = DIM*jnrA;
 745             j_coord_offsetB  = DIM*jnrB;
 746             j_coord_offsetC  = DIM*jnrC;
 747             j_coord_offsetD  = DIM*jnrD;
 748             j_coord_offsetE  = DIM*jnrE;
 749             j_coord_offsetF  = DIM*jnrF;
 750             j_coord_offsetG  = DIM*jnrG;
 751             j_coord_offsetH  = DIM*jnrH;
 752
 753             /* load j atom coordinates */
 754             gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 755                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 756                                                  x+j_coord_offsetE,x+j_coord_offsetF,
 757                                                  x+j_coord_offsetG,x+j_coord_offsetH,
 758                                                  &jx0,&jy0,&jz0);
 759
 760             /* Calculate displacement vector */
 761             dx00             = _mm256_sub_ps(ix0,jx0);
 762             dy00             = _mm256_sub_ps(iy0,jy0);
 763             dz00             = _mm256_sub_ps(iz0,jz0);
 764
 765             /* Calculate squared distance and things based on it */
 766             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
 767
 768             rinv00           = gmx_mm256_invsqrt_ps(rsq00);
 769
 770             rinvsq00         = _mm256_mul_ps(rinv00,rinv00);
 771
 772             /* Load parameters for j particles */
 773             vdwjidx0A        = 2*vdwtype[jnrA+0];
 774             vdwjidx0B        = 2*vdwtype[jnrB+0];
 775             vdwjidx0C        = 2*vdwtype[jnrC+0];
 776             vdwjidx0D        = 2*vdwtype[jnrD+0];
 777             vdwjidx0E        = 2*vdwtype[jnrE+0];
 778             vdwjidx0F        = 2*vdwtype[jnrF+0];
 779             vdwjidx0G        = 2*vdwtype[jnrG+0];
 780             vdwjidx0H        = 2*vdwtype[jnrH+0];
 781
 782             /**************************
 783              * CALCULATE INTERACTIONS *
 784              **************************/
 785
 786             if (gmx_mm256_any_lt(rsq00,rcutoff2))
 787             {
 788
 789             r00              = _mm256_mul_ps(rsq00,rinv00);
 790             r00              = _mm256_andnot_ps(dummy_mask,r00);
 791
 792             /* Compute parameters for interactions between i and j atoms */
 793             gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
 794                                             vdwioffsetptr0+vdwjidx0B,
 795                                             vdwioffsetptr0+vdwjidx0C,
 796                                             vdwioffsetptr0+vdwjidx0D,
 797                                             vdwioffsetptr0+vdwjidx0E,
 798                                             vdwioffsetptr0+vdwjidx0F,
 799                                             vdwioffsetptr0+vdwjidx0G,
 800                                             vdwioffsetptr0+vdwjidx0H,
 801                                             &c6_00,&c12_00);
 802
 803             /* LENNARD-JONES DISPERSION/REPULSION */
 804
 805             rinvsix          = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 806             vvdw6            = _mm256_mul_ps(c6_00,rinvsix);
 807             vvdw12           = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
 808             vvdw             = _mm256_sub_ps( _mm256_mul_ps(vvdw12,one_twelfth) , _mm256_mul_ps(vvdw6,one_sixth) );
 809             fvdw             = _mm256_mul_ps(_mm256_sub_ps(vvdw12,vvdw6),rinvsq00);
 810
 811             d                = _mm256_sub_ps(r00,rswitch);
 812             d                = _mm256_max_ps(d,_mm256_setzero_ps());
 813             d2               = _mm256_mul_ps(d,d);
 814             sw               = _mm256_add_ps(one,_mm256_mul_ps(d2,_mm256_mul_ps(d,_mm256_add_ps(swV3,_mm256_mul_ps(d,_mm256_add_ps(swV4,_mm256_mul_ps(d,swV5)))))));
 815
 816             dsw              = _mm256_mul_ps(d2,_mm256_add_ps(swF2,_mm256_mul_ps(d,_mm256_add_ps(swF3,_mm256_mul_ps(d,swF4)))));
 817
 818             /* Evaluate switch function */
 819             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 820             fvdw             = _mm256_sub_ps( _mm256_mul_ps(fvdw,sw) , _mm256_mul_ps(rinv00,_mm256_mul_ps(vvdw,dsw)) );
 821             cutoff_mask      = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
 822
 823             fscal            = fvdw;
 824
 825             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 826
 827             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 828
 829             /* Calculate temporary vectorial force */
 830             tx               = _mm256_mul_ps(fscal,dx00);
 831             ty               = _mm256_mul_ps(fscal,dy00);
 832             tz               = _mm256_mul_ps(fscal,dz00);
 833
 834             /* Update vectorial force */
 835             fix0             = _mm256_add_ps(fix0,tx);
 836             fiy0             = _mm256_add_ps(fiy0,ty);
 837             fiz0             = _mm256_add_ps(fiz0,tz);
 838
 839             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 840             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 841             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 842             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 843             fjptrE             = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
 844             fjptrF             = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
 845             fjptrG             = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
 846             fjptrH             = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
 847             gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
 848
 849             }
 850
 851             /* Inner loop uses 57 flops */
 852         }
 853
 854         /* End of innermost loop */
 855
 856         gmx_mm256_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
 857                                                  f+i_coord_offset,fshift+i_shift_offset);
 858
 859         /* Increment number of inner iterations */
 860         inneriter                  += j_index_end - j_index_start;
 861
 862         /* Outer loop uses 6 flops */
 863     }
 864
 865     /* Increment number of outer iterations */
 866     outeriter        += nri;
 867
 868     /* Update outer/inner flops */
 869
 870     inc_nrnb(nrnb,eNR_NBKERNEL_VDW_F,outeriter*6 + inneriter*57);
 871 }