src/gromacs/gmxlib/nonbonded/nb_kernel_avx_256_single/nb_kernel_ElecNone_VdwLJEwSh_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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  17  * Lesser General Public License for more details.
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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_VdwLJEwSh_GeomP1P1_VF_avx_256_single
  52  * Electrostatics interaction: None
  53  * VdW interaction:            LJEwald
  54  * Geometry:                   Particle-Particle
  55  * Calculate force/pot:        PotentialAndForce
  56  */
  57 void
  58 nb_kernel_ElecNone_VdwLJEwSh_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     real *           vdwgridioffsetptr0;
  88     __m256           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  89     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
  90     __m256           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  91     __m256           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  92     int              nvdwtype;
  93     __m256           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  94     int              *vdwtype;
  95     real             *vdwparam;
  96     __m256           one_sixth   = _mm256_set1_ps(1.0/6.0);
  97     __m256           one_twelfth = _mm256_set1_ps(1.0/12.0);
  98     __m256           c6grid_00;
  99     real             *vdwgridparam;
 100     __m256           ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
 101     __m256           one_half  = _mm256_set1_ps(0.5);
 102     __m256           minus_one = _mm256_set1_ps(-1.0);
 103     __m256           dummy_mask,cutoff_mask;
 104     __m256           signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
 105     __m256           one     = _mm256_set1_ps(1.0);
 106     __m256           two     = _mm256_set1_ps(2.0);
 107     x                = xx[0];
 108     f                = ff[0];
 109
 110     nri              = nlist->nri;
 111     iinr             = nlist->iinr;
 112     jindex           = nlist->jindex;
 113     jjnr             = nlist->jjnr;
 114     shiftidx         = nlist->shift;
 115     gid              = nlist->gid;
 116     shiftvec         = fr->shift_vec[0];
 117     fshift           = fr->fshift[0];
 118     nvdwtype         = fr->ntype;
 119     vdwparam         = fr->nbfp;
 120     vdwtype          = mdatoms->typeA;
 121     vdwgridparam     = fr->ljpme_c6grid;
 122     sh_lj_ewald      = _mm256_set1_ps(fr->ic->sh_lj_ewald);
 123     ewclj            = _mm256_set1_ps(fr->ewaldcoeff_lj);
 124     ewclj2           = _mm256_mul_ps(minus_one,_mm256_mul_ps(ewclj,ewclj));
 125
 126     rcutoff_scalar   = fr->rvdw;
 127     rcutoff          = _mm256_set1_ps(rcutoff_scalar);
 128     rcutoff2         = _mm256_mul_ps(rcutoff,rcutoff);
 129
 130     sh_vdw_invrcut6  = _mm256_set1_ps(fr->ic->sh_invrc6);
 131     rvdw             = _mm256_set1_ps(fr->rvdw);
 132
 133     /* Avoid stupid compiler warnings */
 134     jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
 135     j_coord_offsetA = 0;
 136     j_coord_offsetB = 0;
 137     j_coord_offsetC = 0;
 138     j_coord_offsetD = 0;
 139     j_coord_offsetE = 0;
 140     j_coord_offsetF = 0;
 141     j_coord_offsetG = 0;
 142     j_coord_offsetH = 0;
 143
 144     outeriter        = 0;
 145     inneriter        = 0;
 146
 147     for(iidx=0;iidx<4*DIM;iidx++)
 148     {
 149         scratch[iidx] = 0.0;
 150     }
 151
 152     /* Start outer loop over neighborlists */
 153     for(iidx=0; iidx<nri; iidx++)
 154     {
 155         /* Load shift vector for this list */
 156         i_shift_offset   = DIM*shiftidx[iidx];
 157
 158         /* Load limits for loop over neighbors */
 159         j_index_start    = jindex[iidx];
 160         j_index_end      = jindex[iidx+1];
 161
 162         /* Get outer coordinate index */
 163         inr              = iinr[iidx];
 164         i_coord_offset   = DIM*inr;
 165
 166         /* Load i particle coords and add shift vector */
 167         gmx_mm256_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 168
 169         fix0             = _mm256_setzero_ps();
 170         fiy0             = _mm256_setzero_ps();
 171         fiz0             = _mm256_setzero_ps();
 172
 173         /* Load parameters for i particles */
 174         vdwioffsetptr0   = vdwparam+2*nvdwtype*vdwtype[inr+0];
 175         vdwgridioffsetptr0 = vdwgridparam+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             c6grid_00       = gmx_mm256_load_8real_swizzle_ps(vdwgridioffsetptr0+vdwjidx0A,
 252                                                                   vdwgridioffsetptr0+vdwjidx0B,
 253                                                                   vdwgridioffsetptr0+vdwjidx0C,
 254                                                                   vdwgridioffsetptr0+vdwjidx0D,
 255                                                                   vdwgridioffsetptr0+vdwjidx0E,
 256                                                                   vdwgridioffsetptr0+vdwjidx0F,
 257                                                                   vdwgridioffsetptr0+vdwjidx0G,
 258                                                                   vdwgridioffsetptr0+vdwjidx0H);
 259
 260             /* Analytical LJ-PME */
 261             rinvsix          = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 262             ewcljrsq         = _mm256_mul_ps(ewclj2,rsq00);
 263             ewclj6           = _mm256_mul_ps(ewclj2,_mm256_mul_ps(ewclj2,ewclj2));
 264             exponent         = gmx_simd_exp_r(ewcljrsq);
 265             /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
 266             poly             = _mm256_mul_ps(exponent,_mm256_add_ps(_mm256_sub_ps(one,ewcljrsq),_mm256_mul_ps(_mm256_mul_ps(ewcljrsq,ewcljrsq),one_half)));
 267             /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
 268             vvdw6            = _mm256_mul_ps(_mm256_sub_ps(c6_00,_mm256_mul_ps(c6grid_00,_mm256_sub_ps(one,poly))),rinvsix);
 269             vvdw12           = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
 270             vvdw             = _mm256_sub_ps(_mm256_mul_ps( _mm256_sub_ps(vvdw12 , _mm256_mul_ps(c12_00,_mm256_mul_ps(sh_vdw_invrcut6,sh_vdw_invrcut6))), one_twelfth) ,
 271                                           _mm256_mul_ps( _mm256_sub_ps(vvdw6,_mm256_add_ps(_mm256_mul_ps(c6_00,sh_vdw_invrcut6),_mm256_mul_ps(c6grid_00,sh_lj_ewald))),one_sixth));
 272             /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
 273             fvdw             = _mm256_mul_ps(_mm256_sub_ps(vvdw12,_mm256_sub_ps(vvdw6,_mm256_mul_ps(_mm256_mul_ps(c6grid_00,one_sixth),_mm256_mul_ps(exponent,ewclj6)))),rinvsq00);
 274
 275             cutoff_mask      = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
 276
 277             /* Update potential sum for this i atom from the interaction with this j atom. */
 278             vvdw             = _mm256_and_ps(vvdw,cutoff_mask);
 279             vvdwsum          = _mm256_add_ps(vvdwsum,vvdw);
 280
 281             fscal            = fvdw;
 282
 283             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 284
 285             /* Calculate temporary vectorial force */
 286             tx               = _mm256_mul_ps(fscal,dx00);
 287             ty               = _mm256_mul_ps(fscal,dy00);
 288             tz               = _mm256_mul_ps(fscal,dz00);
 289
 290             /* Update vectorial force */
 291             fix0             = _mm256_add_ps(fix0,tx);
 292             fiy0             = _mm256_add_ps(fiy0,ty);
 293             fiz0             = _mm256_add_ps(fiz0,tz);
 294
 295             fjptrA             = f+j_coord_offsetA;
 296             fjptrB             = f+j_coord_offsetB;
 297             fjptrC             = f+j_coord_offsetC;
 298             fjptrD             = f+j_coord_offsetD;
 299             fjptrE             = f+j_coord_offsetE;
 300             fjptrF             = f+j_coord_offsetF;
 301             fjptrG             = f+j_coord_offsetG;
 302             fjptrH             = f+j_coord_offsetH;
 303             gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
 304
 305             }
 306
 307             /* Inner loop uses 62 flops */
 308         }
 309
 310         if(jidx<j_index_end)
 311         {
 312
 313             /* Get j neighbor index, and coordinate index */
 314             jnrlistA         = jjnr[jidx];
 315             jnrlistB         = jjnr[jidx+1];
 316             jnrlistC         = jjnr[jidx+2];
 317             jnrlistD         = jjnr[jidx+3];
 318             jnrlistE         = jjnr[jidx+4];
 319             jnrlistF         = jjnr[jidx+5];
 320             jnrlistG         = jjnr[jidx+6];
 321             jnrlistH         = jjnr[jidx+7];
 322             /* Sign of each element will be negative for non-real atoms.
 323              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 324              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 325              */
 326             dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
 327                                             gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
 328
 329             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 330             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 331             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 332             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 333             jnrE       = (jnrlistE>=0) ? jnrlistE : 0;
 334             jnrF       = (jnrlistF>=0) ? jnrlistF : 0;
 335             jnrG       = (jnrlistG>=0) ? jnrlistG : 0;
 336             jnrH       = (jnrlistH>=0) ? jnrlistH : 0;
 337             j_coord_offsetA  = DIM*jnrA;
 338             j_coord_offsetB  = DIM*jnrB;
 339             j_coord_offsetC  = DIM*jnrC;
 340             j_coord_offsetD  = DIM*jnrD;
 341             j_coord_offsetE  = DIM*jnrE;
 342             j_coord_offsetF  = DIM*jnrF;
 343             j_coord_offsetG  = DIM*jnrG;
 344             j_coord_offsetH  = DIM*jnrH;
 345
 346             /* load j atom coordinates */
 347             gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 348                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 349                                                  x+j_coord_offsetE,x+j_coord_offsetF,
 350                                                  x+j_coord_offsetG,x+j_coord_offsetH,
 351                                                  &jx0,&jy0,&jz0);
 352
 353             /* Calculate displacement vector */
 354             dx00             = _mm256_sub_ps(ix0,jx0);
 355             dy00             = _mm256_sub_ps(iy0,jy0);
 356             dz00             = _mm256_sub_ps(iz0,jz0);
 357
 358             /* Calculate squared distance and things based on it */
 359             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
 360
 361             rinv00           = gmx_mm256_invsqrt_ps(rsq00);
 362
 363             rinvsq00         = _mm256_mul_ps(rinv00,rinv00);
 364
 365             /* Load parameters for j particles */
 366             vdwjidx0A        = 2*vdwtype[jnrA+0];
 367             vdwjidx0B        = 2*vdwtype[jnrB+0];
 368             vdwjidx0C        = 2*vdwtype[jnrC+0];
 369             vdwjidx0D        = 2*vdwtype[jnrD+0];
 370             vdwjidx0E        = 2*vdwtype[jnrE+0];
 371             vdwjidx0F        = 2*vdwtype[jnrF+0];
 372             vdwjidx0G        = 2*vdwtype[jnrG+0];
 373             vdwjidx0H        = 2*vdwtype[jnrH+0];
 374
 375             /**************************
 376              * CALCULATE INTERACTIONS *
 377              **************************/
 378
 379             if (gmx_mm256_any_lt(rsq00,rcutoff2))
 380             {
 381
 382             r00              = _mm256_mul_ps(rsq00,rinv00);
 383             r00              = _mm256_andnot_ps(dummy_mask,r00);
 384
 385             /* Compute parameters for interactions between i and j atoms */
 386             gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
 387                                             vdwioffsetptr0+vdwjidx0B,
 388                                             vdwioffsetptr0+vdwjidx0C,
 389                                             vdwioffsetptr0+vdwjidx0D,
 390                                             vdwioffsetptr0+vdwjidx0E,
 391                                             vdwioffsetptr0+vdwjidx0F,
 392                                             vdwioffsetptr0+vdwjidx0G,
 393                                             vdwioffsetptr0+vdwjidx0H,
 394                                             &c6_00,&c12_00);
 395
 396             c6grid_00       = gmx_mm256_load_8real_swizzle_ps(vdwgridioffsetptr0+vdwjidx0A,
 397                                                                   vdwgridioffsetptr0+vdwjidx0B,
 398                                                                   vdwgridioffsetptr0+vdwjidx0C,
 399                                                                   vdwgridioffsetptr0+vdwjidx0D,
 400                                                                   vdwgridioffsetptr0+vdwjidx0E,
 401                                                                   vdwgridioffsetptr0+vdwjidx0F,
 402                                                                   vdwgridioffsetptr0+vdwjidx0G,
 403                                                                   vdwgridioffsetptr0+vdwjidx0H);
 404
 405             /* Analytical LJ-PME */
 406             rinvsix          = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 407             ewcljrsq         = _mm256_mul_ps(ewclj2,rsq00);
 408             ewclj6           = _mm256_mul_ps(ewclj2,_mm256_mul_ps(ewclj2,ewclj2));
 409             exponent         = gmx_simd_exp_r(ewcljrsq);
 410             /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
 411             poly             = _mm256_mul_ps(exponent,_mm256_add_ps(_mm256_sub_ps(one,ewcljrsq),_mm256_mul_ps(_mm256_mul_ps(ewcljrsq,ewcljrsq),one_half)));
 412             /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
 413             vvdw6            = _mm256_mul_ps(_mm256_sub_ps(c6_00,_mm256_mul_ps(c6grid_00,_mm256_sub_ps(one,poly))),rinvsix);
 414             vvdw12           = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
 415             vvdw             = _mm256_sub_ps(_mm256_mul_ps( _mm256_sub_ps(vvdw12 , _mm256_mul_ps(c12_00,_mm256_mul_ps(sh_vdw_invrcut6,sh_vdw_invrcut6))), one_twelfth) ,
 416                                           _mm256_mul_ps( _mm256_sub_ps(vvdw6,_mm256_add_ps(_mm256_mul_ps(c6_00,sh_vdw_invrcut6),_mm256_mul_ps(c6grid_00,sh_lj_ewald))),one_sixth));
 417             /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
 418             fvdw             = _mm256_mul_ps(_mm256_sub_ps(vvdw12,_mm256_sub_ps(vvdw6,_mm256_mul_ps(_mm256_mul_ps(c6grid_00,one_sixth),_mm256_mul_ps(exponent,ewclj6)))),rinvsq00);
 419
 420             cutoff_mask      = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
 421
 422             /* Update potential sum for this i atom from the interaction with this j atom. */
 423             vvdw             = _mm256_and_ps(vvdw,cutoff_mask);
 424             vvdw             = _mm256_andnot_ps(dummy_mask,vvdw);
 425             vvdwsum          = _mm256_add_ps(vvdwsum,vvdw);
 426
 427             fscal            = fvdw;
 428
 429             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 430
 431             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 432
 433             /* Calculate temporary vectorial force */
 434             tx               = _mm256_mul_ps(fscal,dx00);
 435             ty               = _mm256_mul_ps(fscal,dy00);
 436             tz               = _mm256_mul_ps(fscal,dz00);
 437
 438             /* Update vectorial force */
 439             fix0             = _mm256_add_ps(fix0,tx);
 440             fiy0             = _mm256_add_ps(fiy0,ty);
 441             fiz0             = _mm256_add_ps(fiz0,tz);
 442
 443             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 444             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 445             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 446             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 447             fjptrE             = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
 448             fjptrF             = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
 449             fjptrG             = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
 450             fjptrH             = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
 451             gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
 452
 453             }
 454
 455             /* Inner loop uses 63 flops */
 456         }
 457
 458         /* End of innermost loop */
 459
 460         gmx_mm256_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
 461                                                  f+i_coord_offset,fshift+i_shift_offset);
 462
 463         ggid                        = gid[iidx];
 464         /* Update potential energies */
 465         gmx_mm256_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
 466
 467         /* Increment number of inner iterations */
 468         inneriter                  += j_index_end - j_index_start;
 469
 470         /* Outer loop uses 7 flops */
 471     }
 472
 473     /* Increment number of outer iterations */
 474     outeriter        += nri;
 475
 476     /* Update outer/inner flops */
 477
 478     inc_nrnb(nrnb,eNR_NBKERNEL_VDW_VF,outeriter*7 + inneriter*63);
 479 }
 480 /*
 481  * Gromacs nonbonded kernel:   nb_kernel_ElecNone_VdwLJEwSh_GeomP1P1_F_avx_256_single
 482  * Electrostatics interaction: None
 483  * VdW interaction:            LJEwald
 484  * Geometry:                   Particle-Particle
 485  * Calculate force/pot:        Force
 486  */
 487 void
 488 nb_kernel_ElecNone_VdwLJEwSh_GeomP1P1_F_avx_256_single
 489                     (t_nblist                    * gmx_restrict       nlist,
 490                      rvec                        * gmx_restrict          xx,
 491                      rvec                        * gmx_restrict          ff,
 492                      t_forcerec                  * gmx_restrict          fr,
 493                      t_mdatoms                   * gmx_restrict     mdatoms,
 494                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 495                      t_nrnb                      * gmx_restrict        nrnb)
 496 {
 497     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 498      * just 0 for non-waters.
 499      * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
 500      * jnr indices corresponding to data put in the four positions in the SIMD register.
 501      */
 502     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 503     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 504     int              jnrA,jnrB,jnrC,jnrD;
 505     int              jnrE,jnrF,jnrG,jnrH;
 506     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
 507     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
 508     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
 509     int              j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
 510     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 511     real             rcutoff_scalar;
 512     real             *shiftvec,*fshift,*x,*f;
 513     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
 514     real             scratch[4*DIM];
 515     __m256           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 516     real *           vdwioffsetptr0;
 517     real *           vdwgridioffsetptr0;
 518     __m256           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 519     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
 520     __m256           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 521     __m256           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 522     int              nvdwtype;
 523     __m256           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 524     int              *vdwtype;
 525     real             *vdwparam;
 526     __m256           one_sixth   = _mm256_set1_ps(1.0/6.0);
 527     __m256           one_twelfth = _mm256_set1_ps(1.0/12.0);
 528     __m256           c6grid_00;
 529     real             *vdwgridparam;
 530     __m256           ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
 531     __m256           one_half  = _mm256_set1_ps(0.5);
 532     __m256           minus_one = _mm256_set1_ps(-1.0);
 533     __m256           dummy_mask,cutoff_mask;
 534     __m256           signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
 535     __m256           one     = _mm256_set1_ps(1.0);
 536     __m256           two     = _mm256_set1_ps(2.0);
 537     x                = xx[0];
 538     f                = ff[0];
 539
 540     nri              = nlist->nri;
 541     iinr             = nlist->iinr;
 542     jindex           = nlist->jindex;
 543     jjnr             = nlist->jjnr;
 544     shiftidx         = nlist->shift;
 545     gid              = nlist->gid;
 546     shiftvec         = fr->shift_vec[0];
 547     fshift           = fr->fshift[0];
 548     nvdwtype         = fr->ntype;
 549     vdwparam         = fr->nbfp;
 550     vdwtype          = mdatoms->typeA;
 551     vdwgridparam     = fr->ljpme_c6grid;
 552     sh_lj_ewald      = _mm256_set1_ps(fr->ic->sh_lj_ewald);
 553     ewclj            = _mm256_set1_ps(fr->ewaldcoeff_lj);
 554     ewclj2           = _mm256_mul_ps(minus_one,_mm256_mul_ps(ewclj,ewclj));
 555
 556     rcutoff_scalar   = fr->rvdw;
 557     rcutoff          = _mm256_set1_ps(rcutoff_scalar);
 558     rcutoff2         = _mm256_mul_ps(rcutoff,rcutoff);
 559
 560     sh_vdw_invrcut6  = _mm256_set1_ps(fr->ic->sh_invrc6);
 561     rvdw             = _mm256_set1_ps(fr->rvdw);
 562
 563     /* Avoid stupid compiler warnings */
 564     jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
 565     j_coord_offsetA = 0;
 566     j_coord_offsetB = 0;
 567     j_coord_offsetC = 0;
 568     j_coord_offsetD = 0;
 569     j_coord_offsetE = 0;
 570     j_coord_offsetF = 0;
 571     j_coord_offsetG = 0;
 572     j_coord_offsetH = 0;
 573
 574     outeriter        = 0;
 575     inneriter        = 0;
 576
 577     for(iidx=0;iidx<4*DIM;iidx++)
 578     {
 579         scratch[iidx] = 0.0;
 580     }
 581
 582     /* Start outer loop over neighborlists */
 583     for(iidx=0; iidx<nri; iidx++)
 584     {
 585         /* Load shift vector for this list */
 586         i_shift_offset   = DIM*shiftidx[iidx];
 587
 588         /* Load limits for loop over neighbors */
 589         j_index_start    = jindex[iidx];
 590         j_index_end      = jindex[iidx+1];
 591
 592         /* Get outer coordinate index */
 593         inr              = iinr[iidx];
 594         i_coord_offset   = DIM*inr;
 595
 596         /* Load i particle coords and add shift vector */
 597         gmx_mm256_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 598
 599         fix0             = _mm256_setzero_ps();
 600         fiy0             = _mm256_setzero_ps();
 601         fiz0             = _mm256_setzero_ps();
 602
 603         /* Load parameters for i particles */
 604         vdwioffsetptr0   = vdwparam+2*nvdwtype*vdwtype[inr+0];
 605         vdwgridioffsetptr0 = vdwgridparam+2*nvdwtype*vdwtype[inr+0];
 606
 607         /* Start inner kernel loop */
 608         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
 609         {
 610
 611             /* Get j neighbor index, and coordinate index */
 612             jnrA             = jjnr[jidx];
 613             jnrB             = jjnr[jidx+1];
 614             jnrC             = jjnr[jidx+2];
 615             jnrD             = jjnr[jidx+3];
 616             jnrE             = jjnr[jidx+4];
 617             jnrF             = jjnr[jidx+5];
 618             jnrG             = jjnr[jidx+6];
 619             jnrH             = jjnr[jidx+7];
 620             j_coord_offsetA  = DIM*jnrA;
 621             j_coord_offsetB  = DIM*jnrB;
 622             j_coord_offsetC  = DIM*jnrC;
 623             j_coord_offsetD  = DIM*jnrD;
 624             j_coord_offsetE  = DIM*jnrE;
 625             j_coord_offsetF  = DIM*jnrF;
 626             j_coord_offsetG  = DIM*jnrG;
 627             j_coord_offsetH  = DIM*jnrH;
 628
 629             /* load j atom coordinates */
 630             gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 631                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 632                                                  x+j_coord_offsetE,x+j_coord_offsetF,
 633                                                  x+j_coord_offsetG,x+j_coord_offsetH,
 634                                                  &jx0,&jy0,&jz0);
 635
 636             /* Calculate displacement vector */
 637             dx00             = _mm256_sub_ps(ix0,jx0);
 638             dy00             = _mm256_sub_ps(iy0,jy0);
 639             dz00             = _mm256_sub_ps(iz0,jz0);
 640
 641             /* Calculate squared distance and things based on it */
 642             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
 643
 644             rinv00           = gmx_mm256_invsqrt_ps(rsq00);
 645
 646             rinvsq00         = _mm256_mul_ps(rinv00,rinv00);
 647
 648             /* Load parameters for j particles */
 649             vdwjidx0A        = 2*vdwtype[jnrA+0];
 650             vdwjidx0B        = 2*vdwtype[jnrB+0];
 651             vdwjidx0C        = 2*vdwtype[jnrC+0];
 652             vdwjidx0D        = 2*vdwtype[jnrD+0];
 653             vdwjidx0E        = 2*vdwtype[jnrE+0];
 654             vdwjidx0F        = 2*vdwtype[jnrF+0];
 655             vdwjidx0G        = 2*vdwtype[jnrG+0];
 656             vdwjidx0H        = 2*vdwtype[jnrH+0];
 657
 658             /**************************
 659              * CALCULATE INTERACTIONS *
 660              **************************/
 661
 662             if (gmx_mm256_any_lt(rsq00,rcutoff2))
 663             {
 664
 665             r00              = _mm256_mul_ps(rsq00,rinv00);
 666
 667             /* Compute parameters for interactions between i and j atoms */
 668             gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
 669                                             vdwioffsetptr0+vdwjidx0B,
 670                                             vdwioffsetptr0+vdwjidx0C,
 671                                             vdwioffsetptr0+vdwjidx0D,
 672                                             vdwioffsetptr0+vdwjidx0E,
 673                                             vdwioffsetptr0+vdwjidx0F,
 674                                             vdwioffsetptr0+vdwjidx0G,
 675                                             vdwioffsetptr0+vdwjidx0H,
 676                                             &c6_00,&c12_00);
 677
 678             c6grid_00       = gmx_mm256_load_8real_swizzle_ps(vdwgridioffsetptr0+vdwjidx0A,
 679                                                                   vdwgridioffsetptr0+vdwjidx0B,
 680                                                                   vdwgridioffsetptr0+vdwjidx0C,
 681                                                                   vdwgridioffsetptr0+vdwjidx0D,
 682                                                                   vdwgridioffsetptr0+vdwjidx0E,
 683                                                                   vdwgridioffsetptr0+vdwjidx0F,
 684                                                                   vdwgridioffsetptr0+vdwjidx0G,
 685                                                                   vdwgridioffsetptr0+vdwjidx0H);
 686
 687             /* Analytical LJ-PME */
 688             rinvsix          = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 689             ewcljrsq         = _mm256_mul_ps(ewclj2,rsq00);
 690             ewclj6           = _mm256_mul_ps(ewclj2,_mm256_mul_ps(ewclj2,ewclj2));
 691             exponent         = gmx_simd_exp_r(ewcljrsq);
 692             /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
 693             poly             = _mm256_mul_ps(exponent,_mm256_add_ps(_mm256_sub_ps(one,ewcljrsq),_mm256_mul_ps(_mm256_mul_ps(ewcljrsq,ewcljrsq),one_half)));
 694             /* f6A = 6 * C6grid * (1 - poly) */
 695             f6A              = _mm256_mul_ps(c6grid_00,_mm256_sub_ps(one,poly));
 696             /* f6B = C6grid * exponent * beta^6 */
 697             f6B              = _mm256_mul_ps(_mm256_mul_ps(c6grid_00,one_sixth),_mm256_mul_ps(exponent,ewclj6));
 698             /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
 699             fvdw              = _mm256_mul_ps(_mm256_add_ps(_mm256_mul_ps(_mm256_sub_ps(_mm256_mul_ps(c12_00,rinvsix),_mm256_sub_ps(c6_00,f6A)),rinvsix),f6B),rinvsq00);
 700
 701             cutoff_mask      = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
 702
 703             fscal            = fvdw;
 704
 705             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 706
 707             /* Calculate temporary vectorial force */
 708             tx               = _mm256_mul_ps(fscal,dx00);
 709             ty               = _mm256_mul_ps(fscal,dy00);
 710             tz               = _mm256_mul_ps(fscal,dz00);
 711
 712             /* Update vectorial force */
 713             fix0             = _mm256_add_ps(fix0,tx);
 714             fiy0             = _mm256_add_ps(fiy0,ty);
 715             fiz0             = _mm256_add_ps(fiz0,tz);
 716
 717             fjptrA             = f+j_coord_offsetA;
 718             fjptrB             = f+j_coord_offsetB;
 719             fjptrC             = f+j_coord_offsetC;
 720             fjptrD             = f+j_coord_offsetD;
 721             fjptrE             = f+j_coord_offsetE;
 722             fjptrF             = f+j_coord_offsetF;
 723             fjptrG             = f+j_coord_offsetG;
 724             fjptrH             = f+j_coord_offsetH;
 725             gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
 726
 727             }
 728
 729             /* Inner loop uses 49 flops */
 730         }
 731
 732         if(jidx<j_index_end)
 733         {
 734
 735             /* Get j neighbor index, and coordinate index */
 736             jnrlistA         = jjnr[jidx];
 737             jnrlistB         = jjnr[jidx+1];
 738             jnrlistC         = jjnr[jidx+2];
 739             jnrlistD         = jjnr[jidx+3];
 740             jnrlistE         = jjnr[jidx+4];
 741             jnrlistF         = jjnr[jidx+5];
 742             jnrlistG         = jjnr[jidx+6];
 743             jnrlistH         = jjnr[jidx+7];
 744             /* Sign of each element will be negative for non-real atoms.
 745              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 746              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 747              */
 748             dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
 749                                             gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
 750
 751             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 752             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 753             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 754             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 755             jnrE       = (jnrlistE>=0) ? jnrlistE : 0;
 756             jnrF       = (jnrlistF>=0) ? jnrlistF : 0;
 757             jnrG       = (jnrlistG>=0) ? jnrlistG : 0;
 758             jnrH       = (jnrlistH>=0) ? jnrlistH : 0;
 759             j_coord_offsetA  = DIM*jnrA;
 760             j_coord_offsetB  = DIM*jnrB;
 761             j_coord_offsetC  = DIM*jnrC;
 762             j_coord_offsetD  = DIM*jnrD;
 763             j_coord_offsetE  = DIM*jnrE;
 764             j_coord_offsetF  = DIM*jnrF;
 765             j_coord_offsetG  = DIM*jnrG;
 766             j_coord_offsetH  = DIM*jnrH;
 767
 768             /* load j atom coordinates */
 769             gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 770                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 771                                                  x+j_coord_offsetE,x+j_coord_offsetF,
 772                                                  x+j_coord_offsetG,x+j_coord_offsetH,
 773                                                  &jx0,&jy0,&jz0);
 774
 775             /* Calculate displacement vector */
 776             dx00             = _mm256_sub_ps(ix0,jx0);
 777             dy00             = _mm256_sub_ps(iy0,jy0);
 778             dz00             = _mm256_sub_ps(iz0,jz0);
 779
 780             /* Calculate squared distance and things based on it */
 781             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
 782
 783             rinv00           = gmx_mm256_invsqrt_ps(rsq00);
 784
 785             rinvsq00         = _mm256_mul_ps(rinv00,rinv00);
 786
 787             /* Load parameters for j particles */
 788             vdwjidx0A        = 2*vdwtype[jnrA+0];
 789             vdwjidx0B        = 2*vdwtype[jnrB+0];
 790             vdwjidx0C        = 2*vdwtype[jnrC+0];
 791             vdwjidx0D        = 2*vdwtype[jnrD+0];
 792             vdwjidx0E        = 2*vdwtype[jnrE+0];
 793             vdwjidx0F        = 2*vdwtype[jnrF+0];
 794             vdwjidx0G        = 2*vdwtype[jnrG+0];
 795             vdwjidx0H        = 2*vdwtype[jnrH+0];
 796
 797             /**************************
 798              * CALCULATE INTERACTIONS *
 799              **************************/
 800
 801             if (gmx_mm256_any_lt(rsq00,rcutoff2))
 802             {
 803
 804             r00              = _mm256_mul_ps(rsq00,rinv00);
 805             r00              = _mm256_andnot_ps(dummy_mask,r00);
 806
 807             /* Compute parameters for interactions between i and j atoms */
 808             gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
 809                                             vdwioffsetptr0+vdwjidx0B,
 810                                             vdwioffsetptr0+vdwjidx0C,
 811                                             vdwioffsetptr0+vdwjidx0D,
 812                                             vdwioffsetptr0+vdwjidx0E,
 813                                             vdwioffsetptr0+vdwjidx0F,
 814                                             vdwioffsetptr0+vdwjidx0G,
 815                                             vdwioffsetptr0+vdwjidx0H,
 816                                             &c6_00,&c12_00);
 817
 818             c6grid_00       = gmx_mm256_load_8real_swizzle_ps(vdwgridioffsetptr0+vdwjidx0A,
 819                                                                   vdwgridioffsetptr0+vdwjidx0B,
 820                                                                   vdwgridioffsetptr0+vdwjidx0C,
 821                                                                   vdwgridioffsetptr0+vdwjidx0D,
 822                                                                   vdwgridioffsetptr0+vdwjidx0E,
 823                                                                   vdwgridioffsetptr0+vdwjidx0F,
 824                                                                   vdwgridioffsetptr0+vdwjidx0G,
 825                                                                   vdwgridioffsetptr0+vdwjidx0H);
 826
 827             /* Analytical LJ-PME */
 828             rinvsix          = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 829             ewcljrsq         = _mm256_mul_ps(ewclj2,rsq00);
 830             ewclj6           = _mm256_mul_ps(ewclj2,_mm256_mul_ps(ewclj2,ewclj2));
 831             exponent         = gmx_simd_exp_r(ewcljrsq);
 832             /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
 833             poly             = _mm256_mul_ps(exponent,_mm256_add_ps(_mm256_sub_ps(one,ewcljrsq),_mm256_mul_ps(_mm256_mul_ps(ewcljrsq,ewcljrsq),one_half)));
 834             /* f6A = 6 * C6grid * (1 - poly) */
 835             f6A              = _mm256_mul_ps(c6grid_00,_mm256_sub_ps(one,poly));
 836             /* f6B = C6grid * exponent * beta^6 */
 837             f6B              = _mm256_mul_ps(_mm256_mul_ps(c6grid_00,one_sixth),_mm256_mul_ps(exponent,ewclj6));
 838             /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
 839             fvdw              = _mm256_mul_ps(_mm256_add_ps(_mm256_mul_ps(_mm256_sub_ps(_mm256_mul_ps(c12_00,rinvsix),_mm256_sub_ps(c6_00,f6A)),rinvsix),f6B),rinvsq00);
 840
 841             cutoff_mask      = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
 842
 843             fscal            = fvdw;
 844
 845             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 846
 847             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 848
 849             /* Calculate temporary vectorial force */
 850             tx               = _mm256_mul_ps(fscal,dx00);
 851             ty               = _mm256_mul_ps(fscal,dy00);
 852             tz               = _mm256_mul_ps(fscal,dz00);
 853
 854             /* Update vectorial force */
 855             fix0             = _mm256_add_ps(fix0,tx);
 856             fiy0             = _mm256_add_ps(fiy0,ty);
 857             fiz0             = _mm256_add_ps(fiz0,tz);
 858
 859             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 860             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 861             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 862             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 863             fjptrE             = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
 864             fjptrF             = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
 865             fjptrG             = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
 866             fjptrH             = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
 867             gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
 868
 869             }
 870
 871             /* Inner loop uses 50 flops */
 872         }
 873
 874         /* End of innermost loop */
 875
 876         gmx_mm256_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
 877                                                  f+i_coord_offset,fshift+i_shift_offset);
 878
 879         /* Increment number of inner iterations */
 880         inneriter                  += j_index_end - j_index_start;
 881
 882         /* Outer loop uses 6 flops */
 883     }
 884
 885     /* Increment number of outer iterations */
 886     outeriter        += nri;
 887
 888     /* Update outer/inner flops */
 889
 890     inc_nrnb(nrnb,eNR_NBKERNEL_VDW_F,outeriter*6 + inneriter*50);
 891 }