src/gromacs/gmxlib/nonbonded/nb_kernel_avx_256_single/nb_kernel_ElecEwSh_VdwLJSh_GeomP1P1_avx_256_single.cpp

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014,2015,2017,2018, 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_256_single 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_256_single.h"
  48
  49 /*
  50  * Gromacs nonbonded kernel:   nb_kernel_ElecEwSh_VdwLJSh_GeomP1P1_VF_avx_256_single
  51  * Electrostatics interaction: Ewald
  52  * VdW interaction:            LennardJones
  53  * Geometry:                   Particle-Particle
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecEwSh_VdwLJSh_GeomP1P1_VF_avx_256_single
  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,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight 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,jnrC,jnrD;
  74     int              jnrE,jnrF,jnrG,jnrH;
  75     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
  76     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
  77     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  78     int              j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
  79     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  80     real             rcutoff_scalar;
  81     real             *shiftvec,*fshift,*x,*f;
  82     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
  83     real             scratch[4*DIM];
  84     __m256           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  85     real *           vdwioffsetptr0;
  86     __m256           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  87     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
  88     __m256           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  89     __m256           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  90     __m256           velec,felec,velecsum,facel,crf,krf,krf2;
  91     real             *charge;
  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     __m256i          ewitab;
  99     __m128i          ewitab_lo,ewitab_hi;
 100     __m256           ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
 101     __m256           beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
 102     real             *ewtab;
 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     facel            = _mm256_set1_ps(fr->ic->epsfac);
 119     charge           = mdatoms->chargeA;
 120     nvdwtype         = fr->ntype;
 121     vdwparam         = fr->nbfp;
 122     vdwtype          = mdatoms->typeA;
 123
 124     sh_ewald         = _mm256_set1_ps(fr->ic->sh_ewald);
 125     beta             = _mm256_set1_ps(fr->ic->ewaldcoeff_q);
 126     beta2            = _mm256_mul_ps(beta,beta);
 127     beta3            = _mm256_mul_ps(beta,beta2);
 128
 129     ewtab            = fr->ic->tabq_coul_FDV0;
 130     ewtabscale       = _mm256_set1_ps(fr->ic->tabq_scale);
 131     ewtabhalfspace   = _mm256_set1_ps(0.5/fr->ic->tabq_scale);
 132
 133     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 134     rcutoff_scalar   = fr->ic->rcoulomb;
 135     rcutoff          = _mm256_set1_ps(rcutoff_scalar);
 136     rcutoff2         = _mm256_mul_ps(rcutoff,rcutoff);
 137
 138     sh_vdw_invrcut6  = _mm256_set1_ps(fr->ic->sh_invrc6);
 139     rvdw             = _mm256_set1_ps(fr->ic->rvdw);
 140
 141     /* Avoid stupid compiler warnings */
 142     jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
 143     j_coord_offsetA = 0;
 144     j_coord_offsetB = 0;
 145     j_coord_offsetC = 0;
 146     j_coord_offsetD = 0;
 147     j_coord_offsetE = 0;
 148     j_coord_offsetF = 0;
 149     j_coord_offsetG = 0;
 150     j_coord_offsetH = 0;
 151
 152     outeriter        = 0;
 153     inneriter        = 0;
 154
 155     for(iidx=0;iidx<4*DIM;iidx++)
 156     {
 157         scratch[iidx] = 0.0;
 158     }
 159
 160     /* Start outer loop over neighborlists */
 161     for(iidx=0; iidx<nri; iidx++)
 162     {
 163         /* Load shift vector for this list */
 164         i_shift_offset   = DIM*shiftidx[iidx];
 165
 166         /* Load limits for loop over neighbors */
 167         j_index_start    = jindex[iidx];
 168         j_index_end      = jindex[iidx+1];
 169
 170         /* Get outer coordinate index */
 171         inr              = iinr[iidx];
 172         i_coord_offset   = DIM*inr;
 173
 174         /* Load i particle coords and add shift vector */
 175         gmx_mm256_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 176
 177         fix0             = _mm256_setzero_ps();
 178         fiy0             = _mm256_setzero_ps();
 179         fiz0             = _mm256_setzero_ps();
 180
 181         /* Load parameters for i particles */
 182         iq0              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
 183         vdwioffsetptr0   = vdwparam+2*nvdwtype*vdwtype[inr+0];
 184
 185         /* Reset potential sums */
 186         velecsum         = _mm256_setzero_ps();
 187         vvdwsum          = _mm256_setzero_ps();
 188
 189         /* Start inner kernel loop */
 190         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
 191         {
 192
 193             /* Get j neighbor index, and coordinate index */
 194             jnrA             = jjnr[jidx];
 195             jnrB             = jjnr[jidx+1];
 196             jnrC             = jjnr[jidx+2];
 197             jnrD             = jjnr[jidx+3];
 198             jnrE             = jjnr[jidx+4];
 199             jnrF             = jjnr[jidx+5];
 200             jnrG             = jjnr[jidx+6];
 201             jnrH             = jjnr[jidx+7];
 202             j_coord_offsetA  = DIM*jnrA;
 203             j_coord_offsetB  = DIM*jnrB;
 204             j_coord_offsetC  = DIM*jnrC;
 205             j_coord_offsetD  = DIM*jnrD;
 206             j_coord_offsetE  = DIM*jnrE;
 207             j_coord_offsetF  = DIM*jnrF;
 208             j_coord_offsetG  = DIM*jnrG;
 209             j_coord_offsetH  = DIM*jnrH;
 210
 211             /* load j atom coordinates */
 212             gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 213                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 214                                                  x+j_coord_offsetE,x+j_coord_offsetF,
 215                                                  x+j_coord_offsetG,x+j_coord_offsetH,
 216                                                  &jx0,&jy0,&jz0);
 217
 218             /* Calculate displacement vector */
 219             dx00             = _mm256_sub_ps(ix0,jx0);
 220             dy00             = _mm256_sub_ps(iy0,jy0);
 221             dz00             = _mm256_sub_ps(iz0,jz0);
 222
 223             /* Calculate squared distance and things based on it */
 224             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
 225
 226             rinv00           = avx256_invsqrt_f(rsq00);
 227
 228             rinvsq00         = _mm256_mul_ps(rinv00,rinv00);
 229
 230             /* Load parameters for j particles */
 231             jq0              = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 232                                                                  charge+jnrC+0,charge+jnrD+0,
 233                                                                  charge+jnrE+0,charge+jnrF+0,
 234                                                                  charge+jnrG+0,charge+jnrH+0);
 235             vdwjidx0A        = 2*vdwtype[jnrA+0];
 236             vdwjidx0B        = 2*vdwtype[jnrB+0];
 237             vdwjidx0C        = 2*vdwtype[jnrC+0];
 238             vdwjidx0D        = 2*vdwtype[jnrD+0];
 239             vdwjidx0E        = 2*vdwtype[jnrE+0];
 240             vdwjidx0F        = 2*vdwtype[jnrF+0];
 241             vdwjidx0G        = 2*vdwtype[jnrG+0];
 242             vdwjidx0H        = 2*vdwtype[jnrH+0];
 243
 244             /**************************
 245              * CALCULATE INTERACTIONS *
 246              **************************/
 247
 248             if (gmx_mm256_any_lt(rsq00,rcutoff2))
 249             {
 250
 251             r00              = _mm256_mul_ps(rsq00,rinv00);
 252
 253             /* Compute parameters for interactions between i and j atoms */
 254             qq00             = _mm256_mul_ps(iq0,jq0);
 255             gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
 256                                             vdwioffsetptr0+vdwjidx0B,
 257                                             vdwioffsetptr0+vdwjidx0C,
 258                                             vdwioffsetptr0+vdwjidx0D,
 259                                             vdwioffsetptr0+vdwjidx0E,
 260                                             vdwioffsetptr0+vdwjidx0F,
 261                                             vdwioffsetptr0+vdwjidx0G,
 262                                             vdwioffsetptr0+vdwjidx0H,
 263                                             &c6_00,&c12_00);
 264
 265             /* EWALD ELECTROSTATICS */
 266
 267             /* Analytical PME correction */
 268             zeta2            = _mm256_mul_ps(beta2,rsq00);
 269             rinv3            = _mm256_mul_ps(rinvsq00,rinv00);
 270             pmecorrF         = avx256_pmecorrF_f(zeta2);
 271             felec            = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
 272             felec            = _mm256_mul_ps(qq00,felec);
 273             pmecorrV         = avx256_pmecorrV_f(zeta2);
 274             pmecorrV         = _mm256_mul_ps(pmecorrV,beta);
 275             velec            = _mm256_sub_ps(_mm256_sub_ps(rinv00,sh_ewald),pmecorrV);
 276             velec            = _mm256_mul_ps(qq00,velec);
 277
 278             /* LENNARD-JONES DISPERSION/REPULSION */
 279
 280             rinvsix          = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 281             vvdw6            = _mm256_mul_ps(c6_00,rinvsix);
 282             vvdw12           = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
 283             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) ,
 284                                           _mm256_mul_ps( _mm256_sub_ps(vvdw6,_mm256_mul_ps(c6_00,sh_vdw_invrcut6)),one_sixth));
 285             fvdw             = _mm256_mul_ps(_mm256_sub_ps(vvdw12,vvdw6),rinvsq00);
 286
 287             cutoff_mask      = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
 288
 289             /* Update potential sum for this i atom from the interaction with this j atom. */
 290             velec            = _mm256_and_ps(velec,cutoff_mask);
 291             velecsum         = _mm256_add_ps(velecsum,velec);
 292             vvdw             = _mm256_and_ps(vvdw,cutoff_mask);
 293             vvdwsum          = _mm256_add_ps(vvdwsum,vvdw);
 294
 295             fscal            = _mm256_add_ps(felec,fvdw);
 296
 297             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 298
 299             /* Calculate temporary vectorial force */
 300             tx               = _mm256_mul_ps(fscal,dx00);
 301             ty               = _mm256_mul_ps(fscal,dy00);
 302             tz               = _mm256_mul_ps(fscal,dz00);
 303
 304             /* Update vectorial force */
 305             fix0             = _mm256_add_ps(fix0,tx);
 306             fiy0             = _mm256_add_ps(fiy0,ty);
 307             fiz0             = _mm256_add_ps(fiz0,tz);
 308
 309             fjptrA             = f+j_coord_offsetA;
 310             fjptrB             = f+j_coord_offsetB;
 311             fjptrC             = f+j_coord_offsetC;
 312             fjptrD             = f+j_coord_offsetD;
 313             fjptrE             = f+j_coord_offsetE;
 314             fjptrF             = f+j_coord_offsetF;
 315             fjptrG             = f+j_coord_offsetG;
 316             fjptrH             = f+j_coord_offsetH;
 317             gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
 318
 319             }
 320
 321             /* Inner loop uses 127 flops */
 322         }
 323
 324         if(jidx<j_index_end)
 325         {
 326
 327             /* Get j neighbor index, and coordinate index */
 328             jnrlistA         = jjnr[jidx];
 329             jnrlistB         = jjnr[jidx+1];
 330             jnrlistC         = jjnr[jidx+2];
 331             jnrlistD         = jjnr[jidx+3];
 332             jnrlistE         = jjnr[jidx+4];
 333             jnrlistF         = jjnr[jidx+5];
 334             jnrlistG         = jjnr[jidx+6];
 335             jnrlistH         = jjnr[jidx+7];
 336             /* Sign of each element will be negative for non-real atoms.
 337              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 338              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 339              */
 340             dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
 341                                             gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
 342
 343             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 344             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 345             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 346             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 347             jnrE       = (jnrlistE>=0) ? jnrlistE : 0;
 348             jnrF       = (jnrlistF>=0) ? jnrlistF : 0;
 349             jnrG       = (jnrlistG>=0) ? jnrlistG : 0;
 350             jnrH       = (jnrlistH>=0) ? jnrlistH : 0;
 351             j_coord_offsetA  = DIM*jnrA;
 352             j_coord_offsetB  = DIM*jnrB;
 353             j_coord_offsetC  = DIM*jnrC;
 354             j_coord_offsetD  = DIM*jnrD;
 355             j_coord_offsetE  = DIM*jnrE;
 356             j_coord_offsetF  = DIM*jnrF;
 357             j_coord_offsetG  = DIM*jnrG;
 358             j_coord_offsetH  = DIM*jnrH;
 359
 360             /* load j atom coordinates */
 361             gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 362                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 363                                                  x+j_coord_offsetE,x+j_coord_offsetF,
 364                                                  x+j_coord_offsetG,x+j_coord_offsetH,
 365                                                  &jx0,&jy0,&jz0);
 366
 367             /* Calculate displacement vector */
 368             dx00             = _mm256_sub_ps(ix0,jx0);
 369             dy00             = _mm256_sub_ps(iy0,jy0);
 370             dz00             = _mm256_sub_ps(iz0,jz0);
 371
 372             /* Calculate squared distance and things based on it */
 373             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
 374
 375             rinv00           = avx256_invsqrt_f(rsq00);
 376
 377             rinvsq00         = _mm256_mul_ps(rinv00,rinv00);
 378
 379             /* Load parameters for j particles */
 380             jq0              = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 381                                                                  charge+jnrC+0,charge+jnrD+0,
 382                                                                  charge+jnrE+0,charge+jnrF+0,
 383                                                                  charge+jnrG+0,charge+jnrH+0);
 384             vdwjidx0A        = 2*vdwtype[jnrA+0];
 385             vdwjidx0B        = 2*vdwtype[jnrB+0];
 386             vdwjidx0C        = 2*vdwtype[jnrC+0];
 387             vdwjidx0D        = 2*vdwtype[jnrD+0];
 388             vdwjidx0E        = 2*vdwtype[jnrE+0];
 389             vdwjidx0F        = 2*vdwtype[jnrF+0];
 390             vdwjidx0G        = 2*vdwtype[jnrG+0];
 391             vdwjidx0H        = 2*vdwtype[jnrH+0];
 392
 393             /**************************
 394              * CALCULATE INTERACTIONS *
 395              **************************/
 396
 397             if (gmx_mm256_any_lt(rsq00,rcutoff2))
 398             {
 399
 400             r00              = _mm256_mul_ps(rsq00,rinv00);
 401             r00              = _mm256_andnot_ps(dummy_mask,r00);
 402
 403             /* Compute parameters for interactions between i and j atoms */
 404             qq00             = _mm256_mul_ps(iq0,jq0);
 405             gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
 406                                             vdwioffsetptr0+vdwjidx0B,
 407                                             vdwioffsetptr0+vdwjidx0C,
 408                                             vdwioffsetptr0+vdwjidx0D,
 409                                             vdwioffsetptr0+vdwjidx0E,
 410                                             vdwioffsetptr0+vdwjidx0F,
 411                                             vdwioffsetptr0+vdwjidx0G,
 412                                             vdwioffsetptr0+vdwjidx0H,
 413                                             &c6_00,&c12_00);
 414
 415             /* EWALD ELECTROSTATICS */
 416
 417             /* Analytical PME correction */
 418             zeta2            = _mm256_mul_ps(beta2,rsq00);
 419             rinv3            = _mm256_mul_ps(rinvsq00,rinv00);
 420             pmecorrF         = avx256_pmecorrF_f(zeta2);
 421             felec            = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
 422             felec            = _mm256_mul_ps(qq00,felec);
 423             pmecorrV         = avx256_pmecorrV_f(zeta2);
 424             pmecorrV         = _mm256_mul_ps(pmecorrV,beta);
 425             velec            = _mm256_sub_ps(_mm256_sub_ps(rinv00,sh_ewald),pmecorrV);
 426             velec            = _mm256_mul_ps(qq00,velec);
 427
 428             /* LENNARD-JONES DISPERSION/REPULSION */
 429
 430             rinvsix          = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 431             vvdw6            = _mm256_mul_ps(c6_00,rinvsix);
 432             vvdw12           = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
 433             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) ,
 434                                           _mm256_mul_ps( _mm256_sub_ps(vvdw6,_mm256_mul_ps(c6_00,sh_vdw_invrcut6)),one_sixth));
 435             fvdw             = _mm256_mul_ps(_mm256_sub_ps(vvdw12,vvdw6),rinvsq00);
 436
 437             cutoff_mask      = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
 438
 439             /* Update potential sum for this i atom from the interaction with this j atom. */
 440             velec            = _mm256_and_ps(velec,cutoff_mask);
 441             velec            = _mm256_andnot_ps(dummy_mask,velec);
 442             velecsum         = _mm256_add_ps(velecsum,velec);
 443             vvdw             = _mm256_and_ps(vvdw,cutoff_mask);
 444             vvdw             = _mm256_andnot_ps(dummy_mask,vvdw);
 445             vvdwsum          = _mm256_add_ps(vvdwsum,vvdw);
 446
 447             fscal            = _mm256_add_ps(felec,fvdw);
 448
 449             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 450
 451             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 452
 453             /* Calculate temporary vectorial force */
 454             tx               = _mm256_mul_ps(fscal,dx00);
 455             ty               = _mm256_mul_ps(fscal,dy00);
 456             tz               = _mm256_mul_ps(fscal,dz00);
 457
 458             /* Update vectorial force */
 459             fix0             = _mm256_add_ps(fix0,tx);
 460             fiy0             = _mm256_add_ps(fiy0,ty);
 461             fiz0             = _mm256_add_ps(fiz0,tz);
 462
 463             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 464             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 465             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 466             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 467             fjptrE             = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
 468             fjptrF             = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
 469             fjptrG             = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
 470             fjptrH             = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
 471             gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
 472
 473             }
 474
 475             /* Inner loop uses 128 flops */
 476         }
 477
 478         /* End of innermost loop */
 479
 480         gmx_mm256_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
 481                                                  f+i_coord_offset,fshift+i_shift_offset);
 482
 483         ggid                        = gid[iidx];
 484         /* Update potential energies */
 485         gmx_mm256_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
 486         gmx_mm256_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
 487
 488         /* Increment number of inner iterations */
 489         inneriter                  += j_index_end - j_index_start;
 490
 491         /* Outer loop uses 9 flops */
 492     }
 493
 494     /* Increment number of outer iterations */
 495     outeriter        += nri;
 496
 497     /* Update outer/inner flops */
 498
 499     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*128);
 500 }
 501 /*
 502  * Gromacs nonbonded kernel:   nb_kernel_ElecEwSh_VdwLJSh_GeomP1P1_F_avx_256_single
 503  * Electrostatics interaction: Ewald
 504  * VdW interaction:            LennardJones
 505  * Geometry:                   Particle-Particle
 506  * Calculate force/pot:        Force
 507  */
 508 void
 509 nb_kernel_ElecEwSh_VdwLJSh_GeomP1P1_F_avx_256_single
 510                     (t_nblist                    * gmx_restrict       nlist,
 511                      rvec                        * gmx_restrict          xx,
 512                      rvec                        * gmx_restrict          ff,
 513                      struct t_forcerec           * gmx_restrict          fr,
 514                      t_mdatoms                   * gmx_restrict     mdatoms,
 515                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 516                      t_nrnb                      * gmx_restrict        nrnb)
 517 {
 518     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 519      * just 0 for non-waters.
 520      * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
 521      * jnr indices corresponding to data put in the four positions in the SIMD register.
 522      */
 523     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 524     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 525     int              jnrA,jnrB,jnrC,jnrD;
 526     int              jnrE,jnrF,jnrG,jnrH;
 527     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
 528     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
 529     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
 530     int              j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
 531     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 532     real             rcutoff_scalar;
 533     real             *shiftvec,*fshift,*x,*f;
 534     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
 535     real             scratch[4*DIM];
 536     __m256           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 537     real *           vdwioffsetptr0;
 538     __m256           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 539     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
 540     __m256           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 541     __m256           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 542     __m256           velec,felec,velecsum,facel,crf,krf,krf2;
 543     real             *charge;
 544     int              nvdwtype;
 545     __m256           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 546     int              *vdwtype;
 547     real             *vdwparam;
 548     __m256           one_sixth   = _mm256_set1_ps(1.0/6.0);
 549     __m256           one_twelfth = _mm256_set1_ps(1.0/12.0);
 550     __m256i          ewitab;
 551     __m128i          ewitab_lo,ewitab_hi;
 552     __m256           ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
 553     __m256           beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
 554     real             *ewtab;
 555     __m256           dummy_mask,cutoff_mask;
 556     __m256           signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
 557     __m256           one     = _mm256_set1_ps(1.0);
 558     __m256           two     = _mm256_set1_ps(2.0);
 559     x                = xx[0];
 560     f                = ff[0];
 561
 562     nri              = nlist->nri;
 563     iinr             = nlist->iinr;
 564     jindex           = nlist->jindex;
 565     jjnr             = nlist->jjnr;
 566     shiftidx         = nlist->shift;
 567     gid              = nlist->gid;
 568     shiftvec         = fr->shift_vec[0];
 569     fshift           = fr->fshift[0];
 570     facel            = _mm256_set1_ps(fr->ic->epsfac);
 571     charge           = mdatoms->chargeA;
 572     nvdwtype         = fr->ntype;
 573     vdwparam         = fr->nbfp;
 574     vdwtype          = mdatoms->typeA;
 575
 576     sh_ewald         = _mm256_set1_ps(fr->ic->sh_ewald);
 577     beta             = _mm256_set1_ps(fr->ic->ewaldcoeff_q);
 578     beta2            = _mm256_mul_ps(beta,beta);
 579     beta3            = _mm256_mul_ps(beta,beta2);
 580
 581     ewtab            = fr->ic->tabq_coul_F;
 582     ewtabscale       = _mm256_set1_ps(fr->ic->tabq_scale);
 583     ewtabhalfspace   = _mm256_set1_ps(0.5/fr->ic->tabq_scale);
 584
 585     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 586     rcutoff_scalar   = fr->ic->rcoulomb;
 587     rcutoff          = _mm256_set1_ps(rcutoff_scalar);
 588     rcutoff2         = _mm256_mul_ps(rcutoff,rcutoff);
 589
 590     sh_vdw_invrcut6  = _mm256_set1_ps(fr->ic->sh_invrc6);
 591     rvdw             = _mm256_set1_ps(fr->ic->rvdw);
 592
 593     /* Avoid stupid compiler warnings */
 594     jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
 595     j_coord_offsetA = 0;
 596     j_coord_offsetB = 0;
 597     j_coord_offsetC = 0;
 598     j_coord_offsetD = 0;
 599     j_coord_offsetE = 0;
 600     j_coord_offsetF = 0;
 601     j_coord_offsetG = 0;
 602     j_coord_offsetH = 0;
 603
 604     outeriter        = 0;
 605     inneriter        = 0;
 606
 607     for(iidx=0;iidx<4*DIM;iidx++)
 608     {
 609         scratch[iidx] = 0.0;
 610     }
 611
 612     /* Start outer loop over neighborlists */
 613     for(iidx=0; iidx<nri; iidx++)
 614     {
 615         /* Load shift vector for this list */
 616         i_shift_offset   = DIM*shiftidx[iidx];
 617
 618         /* Load limits for loop over neighbors */
 619         j_index_start    = jindex[iidx];
 620         j_index_end      = jindex[iidx+1];
 621
 622         /* Get outer coordinate index */
 623         inr              = iinr[iidx];
 624         i_coord_offset   = DIM*inr;
 625
 626         /* Load i particle coords and add shift vector */
 627         gmx_mm256_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 628
 629         fix0             = _mm256_setzero_ps();
 630         fiy0             = _mm256_setzero_ps();
 631         fiz0             = _mm256_setzero_ps();
 632
 633         /* Load parameters for i particles */
 634         iq0              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
 635         vdwioffsetptr0   = vdwparam+2*nvdwtype*vdwtype[inr+0];
 636
 637         /* Start inner kernel loop */
 638         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
 639         {
 640
 641             /* Get j neighbor index, and coordinate index */
 642             jnrA             = jjnr[jidx];
 643             jnrB             = jjnr[jidx+1];
 644             jnrC             = jjnr[jidx+2];
 645             jnrD             = jjnr[jidx+3];
 646             jnrE             = jjnr[jidx+4];
 647             jnrF             = jjnr[jidx+5];
 648             jnrG             = jjnr[jidx+6];
 649             jnrH             = jjnr[jidx+7];
 650             j_coord_offsetA  = DIM*jnrA;
 651             j_coord_offsetB  = DIM*jnrB;
 652             j_coord_offsetC  = DIM*jnrC;
 653             j_coord_offsetD  = DIM*jnrD;
 654             j_coord_offsetE  = DIM*jnrE;
 655             j_coord_offsetF  = DIM*jnrF;
 656             j_coord_offsetG  = DIM*jnrG;
 657             j_coord_offsetH  = DIM*jnrH;
 658
 659             /* load j atom coordinates */
 660             gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 661                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 662                                                  x+j_coord_offsetE,x+j_coord_offsetF,
 663                                                  x+j_coord_offsetG,x+j_coord_offsetH,
 664                                                  &jx0,&jy0,&jz0);
 665
 666             /* Calculate displacement vector */
 667             dx00             = _mm256_sub_ps(ix0,jx0);
 668             dy00             = _mm256_sub_ps(iy0,jy0);
 669             dz00             = _mm256_sub_ps(iz0,jz0);
 670
 671             /* Calculate squared distance and things based on it */
 672             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
 673
 674             rinv00           = avx256_invsqrt_f(rsq00);
 675
 676             rinvsq00         = _mm256_mul_ps(rinv00,rinv00);
 677
 678             /* Load parameters for j particles */
 679             jq0              = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 680                                                                  charge+jnrC+0,charge+jnrD+0,
 681                                                                  charge+jnrE+0,charge+jnrF+0,
 682                                                                  charge+jnrG+0,charge+jnrH+0);
 683             vdwjidx0A        = 2*vdwtype[jnrA+0];
 684             vdwjidx0B        = 2*vdwtype[jnrB+0];
 685             vdwjidx0C        = 2*vdwtype[jnrC+0];
 686             vdwjidx0D        = 2*vdwtype[jnrD+0];
 687             vdwjidx0E        = 2*vdwtype[jnrE+0];
 688             vdwjidx0F        = 2*vdwtype[jnrF+0];
 689             vdwjidx0G        = 2*vdwtype[jnrG+0];
 690             vdwjidx0H        = 2*vdwtype[jnrH+0];
 691
 692             /**************************
 693              * CALCULATE INTERACTIONS *
 694              **************************/
 695
 696             if (gmx_mm256_any_lt(rsq00,rcutoff2))
 697             {
 698
 699             r00              = _mm256_mul_ps(rsq00,rinv00);
 700
 701             /* Compute parameters for interactions between i and j atoms */
 702             qq00             = _mm256_mul_ps(iq0,jq0);
 703             gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
 704                                             vdwioffsetptr0+vdwjidx0B,
 705                                             vdwioffsetptr0+vdwjidx0C,
 706                                             vdwioffsetptr0+vdwjidx0D,
 707                                             vdwioffsetptr0+vdwjidx0E,
 708                                             vdwioffsetptr0+vdwjidx0F,
 709                                             vdwioffsetptr0+vdwjidx0G,
 710                                             vdwioffsetptr0+vdwjidx0H,
 711                                             &c6_00,&c12_00);
 712
 713             /* EWALD ELECTROSTATICS */
 714
 715             /* Analytical PME correction */
 716             zeta2            = _mm256_mul_ps(beta2,rsq00);
 717             rinv3            = _mm256_mul_ps(rinvsq00,rinv00);
 718             pmecorrF         = avx256_pmecorrF_f(zeta2);
 719             felec            = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
 720             felec            = _mm256_mul_ps(qq00,felec);
 721
 722             /* LENNARD-JONES DISPERSION/REPULSION */
 723
 724             rinvsix          = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 725             fvdw             = _mm256_mul_ps(_mm256_sub_ps(_mm256_mul_ps(c12_00,rinvsix),c6_00),_mm256_mul_ps(rinvsix,rinvsq00));
 726
 727             cutoff_mask      = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
 728
 729             fscal            = _mm256_add_ps(felec,fvdw);
 730
 731             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 732
 733             /* Calculate temporary vectorial force */
 734             tx               = _mm256_mul_ps(fscal,dx00);
 735             ty               = _mm256_mul_ps(fscal,dy00);
 736             tz               = _mm256_mul_ps(fscal,dz00);
 737
 738             /* Update vectorial force */
 739             fix0             = _mm256_add_ps(fix0,tx);
 740             fiy0             = _mm256_add_ps(fiy0,ty);
 741             fiz0             = _mm256_add_ps(fiz0,tz);
 742
 743             fjptrA             = f+j_coord_offsetA;
 744             fjptrB             = f+j_coord_offsetB;
 745             fjptrC             = f+j_coord_offsetC;
 746             fjptrD             = f+j_coord_offsetD;
 747             fjptrE             = f+j_coord_offsetE;
 748             fjptrF             = f+j_coord_offsetF;
 749             fjptrG             = f+j_coord_offsetG;
 750             fjptrH             = f+j_coord_offsetH;
 751             gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
 752
 753             }
 754
 755             /* Inner loop uses 66 flops */
 756         }
 757
 758         if(jidx<j_index_end)
 759         {
 760
 761             /* Get j neighbor index, and coordinate index */
 762             jnrlistA         = jjnr[jidx];
 763             jnrlistB         = jjnr[jidx+1];
 764             jnrlistC         = jjnr[jidx+2];
 765             jnrlistD         = jjnr[jidx+3];
 766             jnrlistE         = jjnr[jidx+4];
 767             jnrlistF         = jjnr[jidx+5];
 768             jnrlistG         = jjnr[jidx+6];
 769             jnrlistH         = jjnr[jidx+7];
 770             /* Sign of each element will be negative for non-real atoms.
 771              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 772              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 773              */
 774             dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
 775                                             gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
 776
 777             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 778             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 779             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 780             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 781             jnrE       = (jnrlistE>=0) ? jnrlistE : 0;
 782             jnrF       = (jnrlistF>=0) ? jnrlistF : 0;
 783             jnrG       = (jnrlistG>=0) ? jnrlistG : 0;
 784             jnrH       = (jnrlistH>=0) ? jnrlistH : 0;
 785             j_coord_offsetA  = DIM*jnrA;
 786             j_coord_offsetB  = DIM*jnrB;
 787             j_coord_offsetC  = DIM*jnrC;
 788             j_coord_offsetD  = DIM*jnrD;
 789             j_coord_offsetE  = DIM*jnrE;
 790             j_coord_offsetF  = DIM*jnrF;
 791             j_coord_offsetG  = DIM*jnrG;
 792             j_coord_offsetH  = DIM*jnrH;
 793
 794             /* load j atom coordinates */
 795             gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 796                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 797                                                  x+j_coord_offsetE,x+j_coord_offsetF,
 798                                                  x+j_coord_offsetG,x+j_coord_offsetH,
 799                                                  &jx0,&jy0,&jz0);
 800
 801             /* Calculate displacement vector */
 802             dx00             = _mm256_sub_ps(ix0,jx0);
 803             dy00             = _mm256_sub_ps(iy0,jy0);
 804             dz00             = _mm256_sub_ps(iz0,jz0);
 805
 806             /* Calculate squared distance and things based on it */
 807             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
 808
 809             rinv00           = avx256_invsqrt_f(rsq00);
 810
 811             rinvsq00         = _mm256_mul_ps(rinv00,rinv00);
 812
 813             /* Load parameters for j particles */
 814             jq0              = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 815                                                                  charge+jnrC+0,charge+jnrD+0,
 816                                                                  charge+jnrE+0,charge+jnrF+0,
 817                                                                  charge+jnrG+0,charge+jnrH+0);
 818             vdwjidx0A        = 2*vdwtype[jnrA+0];
 819             vdwjidx0B        = 2*vdwtype[jnrB+0];
 820             vdwjidx0C        = 2*vdwtype[jnrC+0];
 821             vdwjidx0D        = 2*vdwtype[jnrD+0];
 822             vdwjidx0E        = 2*vdwtype[jnrE+0];
 823             vdwjidx0F        = 2*vdwtype[jnrF+0];
 824             vdwjidx0G        = 2*vdwtype[jnrG+0];
 825             vdwjidx0H        = 2*vdwtype[jnrH+0];
 826
 827             /**************************
 828              * CALCULATE INTERACTIONS *
 829              **************************/
 830
 831             if (gmx_mm256_any_lt(rsq00,rcutoff2))
 832             {
 833
 834             r00              = _mm256_mul_ps(rsq00,rinv00);
 835             r00              = _mm256_andnot_ps(dummy_mask,r00);
 836
 837             /* Compute parameters for interactions between i and j atoms */
 838             qq00             = _mm256_mul_ps(iq0,jq0);
 839             gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
 840                                             vdwioffsetptr0+vdwjidx0B,
 841                                             vdwioffsetptr0+vdwjidx0C,
 842                                             vdwioffsetptr0+vdwjidx0D,
 843                                             vdwioffsetptr0+vdwjidx0E,
 844                                             vdwioffsetptr0+vdwjidx0F,
 845                                             vdwioffsetptr0+vdwjidx0G,
 846                                             vdwioffsetptr0+vdwjidx0H,
 847                                             &c6_00,&c12_00);
 848
 849             /* EWALD ELECTROSTATICS */
 850
 851             /* Analytical PME correction */
 852             zeta2            = _mm256_mul_ps(beta2,rsq00);
 853             rinv3            = _mm256_mul_ps(rinvsq00,rinv00);
 854             pmecorrF         = avx256_pmecorrF_f(zeta2);
 855             felec            = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
 856             felec            = _mm256_mul_ps(qq00,felec);
 857
 858             /* LENNARD-JONES DISPERSION/REPULSION */
 859
 860             rinvsix          = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 861             fvdw             = _mm256_mul_ps(_mm256_sub_ps(_mm256_mul_ps(c12_00,rinvsix),c6_00),_mm256_mul_ps(rinvsix,rinvsq00));
 862
 863             cutoff_mask      = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
 864
 865             fscal            = _mm256_add_ps(felec,fvdw);
 866
 867             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 868
 869             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 870
 871             /* Calculate temporary vectorial force */
 872             tx               = _mm256_mul_ps(fscal,dx00);
 873             ty               = _mm256_mul_ps(fscal,dy00);
 874             tz               = _mm256_mul_ps(fscal,dz00);
 875
 876             /* Update vectorial force */
 877             fix0             = _mm256_add_ps(fix0,tx);
 878             fiy0             = _mm256_add_ps(fiy0,ty);
 879             fiz0             = _mm256_add_ps(fiz0,tz);
 880
 881             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 882             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 883             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 884             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 885             fjptrE             = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
 886             fjptrF             = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
 887             fjptrG             = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
 888             fjptrH             = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
 889             gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
 890
 891             }
 892
 893             /* Inner loop uses 67 flops */
 894         }
 895
 896         /* End of innermost loop */
 897
 898         gmx_mm256_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
 899                                                  f+i_coord_offset,fshift+i_shift_offset);
 900
 901         /* Increment number of inner iterations */
 902         inneriter                  += j_index_end - j_index_start;
 903
 904         /* Outer loop uses 7 flops */
 905     }
 906
 907     /* Increment number of outer iterations */
 908     outeriter        += nri;
 909
 910     /* Update outer/inner flops */
 911
 912     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*67);
 913 }