src/gromacs/gmxlib/nonbonded/nb_kernel_avx_256_double/nb_kernel_ElecEw_VdwCSTab_GeomW3W3_avx_256_double.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014,2015,2017, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
  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_double kernel generator.
  37  */
  38 #include "gmxpre.h"
  39
  40 #include "config.h"
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "gromacs/gmxlib/nrnb.h"
  46
  47 #include "kernelutil_x86_avx_256_double.h"
  48
  49 /*
  50  * Gromacs nonbonded kernel:   nb_kernel_ElecEw_VdwCSTab_GeomW3W3_VF_avx_256_double
  51  * Electrostatics interaction: Ewald
  52  * VdW interaction:            CubicSplineTable
  53  * Geometry:                   Water3-Water3
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecEw_VdwCSTab_GeomW3W3_VF_avx_256_double
  58                     (t_nblist                    * gmx_restrict       nlist,
  59                      rvec                        * gmx_restrict          xx,
  60                      rvec                        * gmx_restrict          ff,
  61                      struct t_forcerec           * gmx_restrict          fr,
  62                      t_mdatoms                   * gmx_restrict     mdatoms,
  63                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  64                      t_nrnb                      * gmx_restrict        nrnb)
  65 {
  66     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  67      * just 0 for non-waters.
  68      * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four 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              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
  75     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
  76     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  77     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  78     real             rcutoff_scalar;
  79     real             *shiftvec,*fshift,*x,*f;
  80     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
  81     real             scratch[4*DIM];
  82     __m256d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  83     real *           vdwioffsetptr0;
  84     __m256d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  85     real *           vdwioffsetptr1;
  86     __m256d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  87     real *           vdwioffsetptr2;
  88     __m256d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  89     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
  90     __m256d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  91     int              vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
  92     __m256d          jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  93     int              vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
  94     __m256d          jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  95     __m256d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  96     __m256d          dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
  97     __m256d          dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
  98     __m256d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  99     __m256d          dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
 100     __m256d          dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
 101     __m256d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 102     __m256d          dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
 103     __m256d          dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
 104     __m256d          velec,felec,velecsum,facel,crf,krf,krf2;
 105     real             *charge;
 106     int              nvdwtype;
 107     __m256d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 108     int              *vdwtype;
 109     real             *vdwparam;
 110     __m256d          one_sixth   = _mm256_set1_pd(1.0/6.0);
 111     __m256d          one_twelfth = _mm256_set1_pd(1.0/12.0);
 112     __m128i          vfitab;
 113     __m128i          ifour       = _mm_set1_epi32(4);
 114     __m256d          rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
 115     real             *vftab;
 116     __m128i          ewitab;
 117     __m256d          ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
 118     __m256d          beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
 119     real             *ewtab;
 120     __m256d          dummy_mask,cutoff_mask;
 121     __m128           tmpmask0,tmpmask1;
 122     __m256d          signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
 123     __m256d          one     = _mm256_set1_pd(1.0);
 124     __m256d          two     = _mm256_set1_pd(2.0);
 125     x                = xx[0];
 126     f                = ff[0];
 127
 128     nri              = nlist->nri;
 129     iinr             = nlist->iinr;
 130     jindex           = nlist->jindex;
 131     jjnr             = nlist->jjnr;
 132     shiftidx         = nlist->shift;
 133     gid              = nlist->gid;
 134     shiftvec         = fr->shift_vec[0];
 135     fshift           = fr->fshift[0];
 136     facel            = _mm256_set1_pd(fr->ic->epsfac);
 137     charge           = mdatoms->chargeA;
 138     nvdwtype         = fr->ntype;
 139     vdwparam         = fr->nbfp;
 140     vdwtype          = mdatoms->typeA;
 141
 142     vftab            = kernel_data->table_vdw->data;
 143     vftabscale       = _mm256_set1_pd(kernel_data->table_vdw->scale);
 144
 145     sh_ewald         = _mm256_set1_pd(fr->ic->sh_ewald);
 146     beta             = _mm256_set1_pd(fr->ic->ewaldcoeff_q);
 147     beta2            = _mm256_mul_pd(beta,beta);
 148     beta3            = _mm256_mul_pd(beta,beta2);
 149
 150     ewtab            = fr->ic->tabq_coul_FDV0;
 151     ewtabscale       = _mm256_set1_pd(fr->ic->tabq_scale);
 152     ewtabhalfspace   = _mm256_set1_pd(0.5/fr->ic->tabq_scale);
 153
 154     /* Setup water-specific parameters */
 155     inr              = nlist->iinr[0];
 156     iq0              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
 157     iq1              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
 158     iq2              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
 159     vdwioffsetptr0   = vdwparam+2*nvdwtype*vdwtype[inr+0];
 160
 161     jq0              = _mm256_set1_pd(charge[inr+0]);
 162     jq1              = _mm256_set1_pd(charge[inr+1]);
 163     jq2              = _mm256_set1_pd(charge[inr+2]);
 164     vdwjidx0A        = 2*vdwtype[inr+0];
 165     qq00             = _mm256_mul_pd(iq0,jq0);
 166     c6_00            = _mm256_set1_pd(vdwioffsetptr0[vdwjidx0A]);
 167     c12_00           = _mm256_set1_pd(vdwioffsetptr0[vdwjidx0A+1]);
 168     qq01             = _mm256_mul_pd(iq0,jq1);
 169     qq02             = _mm256_mul_pd(iq0,jq2);
 170     qq10             = _mm256_mul_pd(iq1,jq0);
 171     qq11             = _mm256_mul_pd(iq1,jq1);
 172     qq12             = _mm256_mul_pd(iq1,jq2);
 173     qq20             = _mm256_mul_pd(iq2,jq0);
 174     qq21             = _mm256_mul_pd(iq2,jq1);
 175     qq22             = _mm256_mul_pd(iq2,jq2);
 176
 177     /* Avoid stupid compiler warnings */
 178     jnrA = jnrB = jnrC = jnrD = 0;
 179     j_coord_offsetA = 0;
 180     j_coord_offsetB = 0;
 181     j_coord_offsetC = 0;
 182     j_coord_offsetD = 0;
 183
 184     outeriter        = 0;
 185     inneriter        = 0;
 186
 187     for(iidx=0;iidx<4*DIM;iidx++)
 188     {
 189         scratch[iidx] = 0.0;
 190     }
 191
 192     /* Start outer loop over neighborlists */
 193     for(iidx=0; iidx<nri; iidx++)
 194     {
 195         /* Load shift vector for this list */
 196         i_shift_offset   = DIM*shiftidx[iidx];
 197
 198         /* Load limits for loop over neighbors */
 199         j_index_start    = jindex[iidx];
 200         j_index_end      = jindex[iidx+1];
 201
 202         /* Get outer coordinate index */
 203         inr              = iinr[iidx];
 204         i_coord_offset   = DIM*inr;
 205
 206         /* Load i particle coords and add shift vector */
 207         gmx_mm256_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
 208                                                     &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 209
 210         fix0             = _mm256_setzero_pd();
 211         fiy0             = _mm256_setzero_pd();
 212         fiz0             = _mm256_setzero_pd();
 213         fix1             = _mm256_setzero_pd();
 214         fiy1             = _mm256_setzero_pd();
 215         fiz1             = _mm256_setzero_pd();
 216         fix2             = _mm256_setzero_pd();
 217         fiy2             = _mm256_setzero_pd();
 218         fiz2             = _mm256_setzero_pd();
 219
 220         /* Reset potential sums */
 221         velecsum         = _mm256_setzero_pd();
 222         vvdwsum          = _mm256_setzero_pd();
 223
 224         /* Start inner kernel loop */
 225         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 226         {
 227
 228             /* Get j neighbor index, and coordinate index */
 229             jnrA             = jjnr[jidx];
 230             jnrB             = jjnr[jidx+1];
 231             jnrC             = jjnr[jidx+2];
 232             jnrD             = jjnr[jidx+3];
 233             j_coord_offsetA  = DIM*jnrA;
 234             j_coord_offsetB  = DIM*jnrB;
 235             j_coord_offsetC  = DIM*jnrC;
 236             j_coord_offsetD  = DIM*jnrD;
 237
 238             /* load j atom coordinates */
 239             gmx_mm256_load_3rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 240                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 241                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
 242
 243             /* Calculate displacement vector */
 244             dx00             = _mm256_sub_pd(ix0,jx0);
 245             dy00             = _mm256_sub_pd(iy0,jy0);
 246             dz00             = _mm256_sub_pd(iz0,jz0);
 247             dx01             = _mm256_sub_pd(ix0,jx1);
 248             dy01             = _mm256_sub_pd(iy0,jy1);
 249             dz01             = _mm256_sub_pd(iz0,jz1);
 250             dx02             = _mm256_sub_pd(ix0,jx2);
 251             dy02             = _mm256_sub_pd(iy0,jy2);
 252             dz02             = _mm256_sub_pd(iz0,jz2);
 253             dx10             = _mm256_sub_pd(ix1,jx0);
 254             dy10             = _mm256_sub_pd(iy1,jy0);
 255             dz10             = _mm256_sub_pd(iz1,jz0);
 256             dx11             = _mm256_sub_pd(ix1,jx1);
 257             dy11             = _mm256_sub_pd(iy1,jy1);
 258             dz11             = _mm256_sub_pd(iz1,jz1);
 259             dx12             = _mm256_sub_pd(ix1,jx2);
 260             dy12             = _mm256_sub_pd(iy1,jy2);
 261             dz12             = _mm256_sub_pd(iz1,jz2);
 262             dx20             = _mm256_sub_pd(ix2,jx0);
 263             dy20             = _mm256_sub_pd(iy2,jy0);
 264             dz20             = _mm256_sub_pd(iz2,jz0);
 265             dx21             = _mm256_sub_pd(ix2,jx1);
 266             dy21             = _mm256_sub_pd(iy2,jy1);
 267             dz21             = _mm256_sub_pd(iz2,jz1);
 268             dx22             = _mm256_sub_pd(ix2,jx2);
 269             dy22             = _mm256_sub_pd(iy2,jy2);
 270             dz22             = _mm256_sub_pd(iz2,jz2);
 271
 272             /* Calculate squared distance and things based on it */
 273             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
 274             rsq01            = gmx_mm256_calc_rsq_pd(dx01,dy01,dz01);
 275             rsq02            = gmx_mm256_calc_rsq_pd(dx02,dy02,dz02);
 276             rsq10            = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
 277             rsq11            = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
 278             rsq12            = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
 279             rsq20            = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
 280             rsq21            = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
 281             rsq22            = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
 282
 283             rinv00           = avx256_invsqrt_d(rsq00);
 284             rinv01           = avx256_invsqrt_d(rsq01);
 285             rinv02           = avx256_invsqrt_d(rsq02);
 286             rinv10           = avx256_invsqrt_d(rsq10);
 287             rinv11           = avx256_invsqrt_d(rsq11);
 288             rinv12           = avx256_invsqrt_d(rsq12);
 289             rinv20           = avx256_invsqrt_d(rsq20);
 290             rinv21           = avx256_invsqrt_d(rsq21);
 291             rinv22           = avx256_invsqrt_d(rsq22);
 292
 293             rinvsq00         = _mm256_mul_pd(rinv00,rinv00);
 294             rinvsq01         = _mm256_mul_pd(rinv01,rinv01);
 295             rinvsq02         = _mm256_mul_pd(rinv02,rinv02);
 296             rinvsq10         = _mm256_mul_pd(rinv10,rinv10);
 297             rinvsq11         = _mm256_mul_pd(rinv11,rinv11);
 298             rinvsq12         = _mm256_mul_pd(rinv12,rinv12);
 299             rinvsq20         = _mm256_mul_pd(rinv20,rinv20);
 300             rinvsq21         = _mm256_mul_pd(rinv21,rinv21);
 301             rinvsq22         = _mm256_mul_pd(rinv22,rinv22);
 302
 303             fjx0             = _mm256_setzero_pd();
 304             fjy0             = _mm256_setzero_pd();
 305             fjz0             = _mm256_setzero_pd();
 306             fjx1             = _mm256_setzero_pd();
 307             fjy1             = _mm256_setzero_pd();
 308             fjz1             = _mm256_setzero_pd();
 309             fjx2             = _mm256_setzero_pd();
 310             fjy2             = _mm256_setzero_pd();
 311             fjz2             = _mm256_setzero_pd();
 312
 313             /**************************
 314              * CALCULATE INTERACTIONS *
 315              **************************/
 316
 317             r00              = _mm256_mul_pd(rsq00,rinv00);
 318
 319             /* Calculate table index by multiplying r with table scale and truncate to integer */
 320             rt               = _mm256_mul_pd(r00,vftabscale);
 321             vfitab           = _mm256_cvttpd_epi32(rt);
 322             vfeps            = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
 323             vfitab           = _mm_slli_epi32(vfitab,3);
 324
 325             /* EWALD ELECTROSTATICS */
 326
 327             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 328             ewrt             = _mm256_mul_pd(r00,ewtabscale);
 329             ewitab           = _mm256_cvttpd_epi32(ewrt);
 330             eweps            = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
 331             ewitab           = _mm_slli_epi32(ewitab,2);
 332             ewtabF           = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
 333             ewtabD           = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
 334             ewtabV           = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
 335             ewtabFn          = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
 336             GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
 337             felec            = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
 338             velec            = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
 339             velec            = _mm256_mul_pd(qq00,_mm256_sub_pd(rinv00,velec));
 340             felec            = _mm256_mul_pd(_mm256_mul_pd(qq00,rinv00),_mm256_sub_pd(rinvsq00,felec));
 341
 342             /* CUBIC SPLINE TABLE DISPERSION */
 343             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 344             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 345             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
 346             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
 347             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
 348             Heps             = _mm256_mul_pd(vfeps,H);
 349             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
 350             VV               = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
 351             vvdw6            = _mm256_mul_pd(c6_00,VV);
 352             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
 353             fvdw6            = _mm256_mul_pd(c6_00,FF);
 354
 355             /* CUBIC SPLINE TABLE REPULSION */
 356             vfitab           = _mm_add_epi32(vfitab,ifour);
 357             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 358             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 359             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
 360             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
 361             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
 362             Heps             = _mm256_mul_pd(vfeps,H);
 363             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
 364             VV               = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
 365             vvdw12           = _mm256_mul_pd(c12_00,VV);
 366             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
 367             fvdw12           = _mm256_mul_pd(c12_00,FF);
 368             vvdw             = _mm256_add_pd(vvdw12,vvdw6);
 369             fvdw             = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
 370
 371             /* Update potential sum for this i atom from the interaction with this j atom. */
 372             velecsum         = _mm256_add_pd(velecsum,velec);
 373             vvdwsum          = _mm256_add_pd(vvdwsum,vvdw);
 374
 375             fscal            = _mm256_add_pd(felec,fvdw);
 376
 377             /* Calculate temporary vectorial force */
 378             tx               = _mm256_mul_pd(fscal,dx00);
 379             ty               = _mm256_mul_pd(fscal,dy00);
 380             tz               = _mm256_mul_pd(fscal,dz00);
 381
 382             /* Update vectorial force */
 383             fix0             = _mm256_add_pd(fix0,tx);
 384             fiy0             = _mm256_add_pd(fiy0,ty);
 385             fiz0             = _mm256_add_pd(fiz0,tz);
 386
 387             fjx0             = _mm256_add_pd(fjx0,tx);
 388             fjy0             = _mm256_add_pd(fjy0,ty);
 389             fjz0             = _mm256_add_pd(fjz0,tz);
 390
 391             /**************************
 392              * CALCULATE INTERACTIONS *
 393              **************************/
 394
 395             r01              = _mm256_mul_pd(rsq01,rinv01);
 396
 397             /* EWALD ELECTROSTATICS */
 398
 399             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 400             ewrt             = _mm256_mul_pd(r01,ewtabscale);
 401             ewitab           = _mm256_cvttpd_epi32(ewrt);
 402             eweps            = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
 403             ewitab           = _mm_slli_epi32(ewitab,2);
 404             ewtabF           = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
 405             ewtabD           = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
 406             ewtabV           = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
 407             ewtabFn          = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
 408             GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
 409             felec            = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
 410             velec            = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
 411             velec            = _mm256_mul_pd(qq01,_mm256_sub_pd(rinv01,velec));
 412             felec            = _mm256_mul_pd(_mm256_mul_pd(qq01,rinv01),_mm256_sub_pd(rinvsq01,felec));
 413
 414             /* Update potential sum for this i atom from the interaction with this j atom. */
 415             velecsum         = _mm256_add_pd(velecsum,velec);
 416
 417             fscal            = felec;
 418
 419             /* Calculate temporary vectorial force */
 420             tx               = _mm256_mul_pd(fscal,dx01);
 421             ty               = _mm256_mul_pd(fscal,dy01);
 422             tz               = _mm256_mul_pd(fscal,dz01);
 423
 424             /* Update vectorial force */
 425             fix0             = _mm256_add_pd(fix0,tx);
 426             fiy0             = _mm256_add_pd(fiy0,ty);
 427             fiz0             = _mm256_add_pd(fiz0,tz);
 428
 429             fjx1             = _mm256_add_pd(fjx1,tx);
 430             fjy1             = _mm256_add_pd(fjy1,ty);
 431             fjz1             = _mm256_add_pd(fjz1,tz);
 432
 433             /**************************
 434              * CALCULATE INTERACTIONS *
 435              **************************/
 436
 437             r02              = _mm256_mul_pd(rsq02,rinv02);
 438
 439             /* EWALD ELECTROSTATICS */
 440
 441             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 442             ewrt             = _mm256_mul_pd(r02,ewtabscale);
 443             ewitab           = _mm256_cvttpd_epi32(ewrt);
 444             eweps            = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
 445             ewitab           = _mm_slli_epi32(ewitab,2);
 446             ewtabF           = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
 447             ewtabD           = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
 448             ewtabV           = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
 449             ewtabFn          = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
 450             GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
 451             felec            = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
 452             velec            = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
 453             velec            = _mm256_mul_pd(qq02,_mm256_sub_pd(rinv02,velec));
 454             felec            = _mm256_mul_pd(_mm256_mul_pd(qq02,rinv02),_mm256_sub_pd(rinvsq02,felec));
 455
 456             /* Update potential sum for this i atom from the interaction with this j atom. */
 457             velecsum         = _mm256_add_pd(velecsum,velec);
 458
 459             fscal            = felec;
 460
 461             /* Calculate temporary vectorial force */
 462             tx               = _mm256_mul_pd(fscal,dx02);
 463             ty               = _mm256_mul_pd(fscal,dy02);
 464             tz               = _mm256_mul_pd(fscal,dz02);
 465
 466             /* Update vectorial force */
 467             fix0             = _mm256_add_pd(fix0,tx);
 468             fiy0             = _mm256_add_pd(fiy0,ty);
 469             fiz0             = _mm256_add_pd(fiz0,tz);
 470
 471             fjx2             = _mm256_add_pd(fjx2,tx);
 472             fjy2             = _mm256_add_pd(fjy2,ty);
 473             fjz2             = _mm256_add_pd(fjz2,tz);
 474
 475             /**************************
 476              * CALCULATE INTERACTIONS *
 477              **************************/
 478
 479             r10              = _mm256_mul_pd(rsq10,rinv10);
 480
 481             /* EWALD ELECTROSTATICS */
 482
 483             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 484             ewrt             = _mm256_mul_pd(r10,ewtabscale);
 485             ewitab           = _mm256_cvttpd_epi32(ewrt);
 486             eweps            = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
 487             ewitab           = _mm_slli_epi32(ewitab,2);
 488             ewtabF           = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
 489             ewtabD           = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
 490             ewtabV           = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
 491             ewtabFn          = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
 492             GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
 493             felec            = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
 494             velec            = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
 495             velec            = _mm256_mul_pd(qq10,_mm256_sub_pd(rinv10,velec));
 496             felec            = _mm256_mul_pd(_mm256_mul_pd(qq10,rinv10),_mm256_sub_pd(rinvsq10,felec));
 497
 498             /* Update potential sum for this i atom from the interaction with this j atom. */
 499             velecsum         = _mm256_add_pd(velecsum,velec);
 500
 501             fscal            = felec;
 502
 503             /* Calculate temporary vectorial force */
 504             tx               = _mm256_mul_pd(fscal,dx10);
 505             ty               = _mm256_mul_pd(fscal,dy10);
 506             tz               = _mm256_mul_pd(fscal,dz10);
 507
 508             /* Update vectorial force */
 509             fix1             = _mm256_add_pd(fix1,tx);
 510             fiy1             = _mm256_add_pd(fiy1,ty);
 511             fiz1             = _mm256_add_pd(fiz1,tz);
 512
 513             fjx0             = _mm256_add_pd(fjx0,tx);
 514             fjy0             = _mm256_add_pd(fjy0,ty);
 515             fjz0             = _mm256_add_pd(fjz0,tz);
 516
 517             /**************************
 518              * CALCULATE INTERACTIONS *
 519              **************************/
 520
 521             r11              = _mm256_mul_pd(rsq11,rinv11);
 522
 523             /* EWALD ELECTROSTATICS */
 524
 525             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 526             ewrt             = _mm256_mul_pd(r11,ewtabscale);
 527             ewitab           = _mm256_cvttpd_epi32(ewrt);
 528             eweps            = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
 529             ewitab           = _mm_slli_epi32(ewitab,2);
 530             ewtabF           = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
 531             ewtabD           = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
 532             ewtabV           = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
 533             ewtabFn          = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
 534             GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
 535             felec            = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
 536             velec            = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
 537             velec            = _mm256_mul_pd(qq11,_mm256_sub_pd(rinv11,velec));
 538             felec            = _mm256_mul_pd(_mm256_mul_pd(qq11,rinv11),_mm256_sub_pd(rinvsq11,felec));
 539
 540             /* Update potential sum for this i atom from the interaction with this j atom. */
 541             velecsum         = _mm256_add_pd(velecsum,velec);
 542
 543             fscal            = felec;
 544
 545             /* Calculate temporary vectorial force */
 546             tx               = _mm256_mul_pd(fscal,dx11);
 547             ty               = _mm256_mul_pd(fscal,dy11);
 548             tz               = _mm256_mul_pd(fscal,dz11);
 549
 550             /* Update vectorial force */
 551             fix1             = _mm256_add_pd(fix1,tx);
 552             fiy1             = _mm256_add_pd(fiy1,ty);
 553             fiz1             = _mm256_add_pd(fiz1,tz);
 554
 555             fjx1             = _mm256_add_pd(fjx1,tx);
 556             fjy1             = _mm256_add_pd(fjy1,ty);
 557             fjz1             = _mm256_add_pd(fjz1,tz);
 558
 559             /**************************
 560              * CALCULATE INTERACTIONS *
 561              **************************/
 562
 563             r12              = _mm256_mul_pd(rsq12,rinv12);
 564
 565             /* EWALD ELECTROSTATICS */
 566
 567             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 568             ewrt             = _mm256_mul_pd(r12,ewtabscale);
 569             ewitab           = _mm256_cvttpd_epi32(ewrt);
 570             eweps            = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
 571             ewitab           = _mm_slli_epi32(ewitab,2);
 572             ewtabF           = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
 573             ewtabD           = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
 574             ewtabV           = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
 575             ewtabFn          = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
 576             GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
 577             felec            = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
 578             velec            = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
 579             velec            = _mm256_mul_pd(qq12,_mm256_sub_pd(rinv12,velec));
 580             felec            = _mm256_mul_pd(_mm256_mul_pd(qq12,rinv12),_mm256_sub_pd(rinvsq12,felec));
 581
 582             /* Update potential sum for this i atom from the interaction with this j atom. */
 583             velecsum         = _mm256_add_pd(velecsum,velec);
 584
 585             fscal            = felec;
 586
 587             /* Calculate temporary vectorial force */
 588             tx               = _mm256_mul_pd(fscal,dx12);
 589             ty               = _mm256_mul_pd(fscal,dy12);
 590             tz               = _mm256_mul_pd(fscal,dz12);
 591
 592             /* Update vectorial force */
 593             fix1             = _mm256_add_pd(fix1,tx);
 594             fiy1             = _mm256_add_pd(fiy1,ty);
 595             fiz1             = _mm256_add_pd(fiz1,tz);
 596
 597             fjx2             = _mm256_add_pd(fjx2,tx);
 598             fjy2             = _mm256_add_pd(fjy2,ty);
 599             fjz2             = _mm256_add_pd(fjz2,tz);
 600
 601             /**************************
 602              * CALCULATE INTERACTIONS *
 603              **************************/
 604
 605             r20              = _mm256_mul_pd(rsq20,rinv20);
 606
 607             /* EWALD ELECTROSTATICS */
 608
 609             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 610             ewrt             = _mm256_mul_pd(r20,ewtabscale);
 611             ewitab           = _mm256_cvttpd_epi32(ewrt);
 612             eweps            = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
 613             ewitab           = _mm_slli_epi32(ewitab,2);
 614             ewtabF           = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
 615             ewtabD           = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
 616             ewtabV           = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
 617             ewtabFn          = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
 618             GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
 619             felec            = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
 620             velec            = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
 621             velec            = _mm256_mul_pd(qq20,_mm256_sub_pd(rinv20,velec));
 622             felec            = _mm256_mul_pd(_mm256_mul_pd(qq20,rinv20),_mm256_sub_pd(rinvsq20,felec));
 623
 624             /* Update potential sum for this i atom from the interaction with this j atom. */
 625             velecsum         = _mm256_add_pd(velecsum,velec);
 626
 627             fscal            = felec;
 628
 629             /* Calculate temporary vectorial force */
 630             tx               = _mm256_mul_pd(fscal,dx20);
 631             ty               = _mm256_mul_pd(fscal,dy20);
 632             tz               = _mm256_mul_pd(fscal,dz20);
 633
 634             /* Update vectorial force */
 635             fix2             = _mm256_add_pd(fix2,tx);
 636             fiy2             = _mm256_add_pd(fiy2,ty);
 637             fiz2             = _mm256_add_pd(fiz2,tz);
 638
 639             fjx0             = _mm256_add_pd(fjx0,tx);
 640             fjy0             = _mm256_add_pd(fjy0,ty);
 641             fjz0             = _mm256_add_pd(fjz0,tz);
 642
 643             /**************************
 644              * CALCULATE INTERACTIONS *
 645              **************************/
 646
 647             r21              = _mm256_mul_pd(rsq21,rinv21);
 648
 649             /* EWALD ELECTROSTATICS */
 650
 651             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 652             ewrt             = _mm256_mul_pd(r21,ewtabscale);
 653             ewitab           = _mm256_cvttpd_epi32(ewrt);
 654             eweps            = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
 655             ewitab           = _mm_slli_epi32(ewitab,2);
 656             ewtabF           = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
 657             ewtabD           = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
 658             ewtabV           = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
 659             ewtabFn          = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
 660             GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
 661             felec            = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
 662             velec            = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
 663             velec            = _mm256_mul_pd(qq21,_mm256_sub_pd(rinv21,velec));
 664             felec            = _mm256_mul_pd(_mm256_mul_pd(qq21,rinv21),_mm256_sub_pd(rinvsq21,felec));
 665
 666             /* Update potential sum for this i atom from the interaction with this j atom. */
 667             velecsum         = _mm256_add_pd(velecsum,velec);
 668
 669             fscal            = felec;
 670
 671             /* Calculate temporary vectorial force */
 672             tx               = _mm256_mul_pd(fscal,dx21);
 673             ty               = _mm256_mul_pd(fscal,dy21);
 674             tz               = _mm256_mul_pd(fscal,dz21);
 675
 676             /* Update vectorial force */
 677             fix2             = _mm256_add_pd(fix2,tx);
 678             fiy2             = _mm256_add_pd(fiy2,ty);
 679             fiz2             = _mm256_add_pd(fiz2,tz);
 680
 681             fjx1             = _mm256_add_pd(fjx1,tx);
 682             fjy1             = _mm256_add_pd(fjy1,ty);
 683             fjz1             = _mm256_add_pd(fjz1,tz);
 684
 685             /**************************
 686              * CALCULATE INTERACTIONS *
 687              **************************/
 688
 689             r22              = _mm256_mul_pd(rsq22,rinv22);
 690
 691             /* EWALD ELECTROSTATICS */
 692
 693             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 694             ewrt             = _mm256_mul_pd(r22,ewtabscale);
 695             ewitab           = _mm256_cvttpd_epi32(ewrt);
 696             eweps            = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
 697             ewitab           = _mm_slli_epi32(ewitab,2);
 698             ewtabF           = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
 699             ewtabD           = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
 700             ewtabV           = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
 701             ewtabFn          = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
 702             GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
 703             felec            = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
 704             velec            = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
 705             velec            = _mm256_mul_pd(qq22,_mm256_sub_pd(rinv22,velec));
 706             felec            = _mm256_mul_pd(_mm256_mul_pd(qq22,rinv22),_mm256_sub_pd(rinvsq22,felec));
 707
 708             /* Update potential sum for this i atom from the interaction with this j atom. */
 709             velecsum         = _mm256_add_pd(velecsum,velec);
 710
 711             fscal            = felec;
 712
 713             /* Calculate temporary vectorial force */
 714             tx               = _mm256_mul_pd(fscal,dx22);
 715             ty               = _mm256_mul_pd(fscal,dy22);
 716             tz               = _mm256_mul_pd(fscal,dz22);
 717
 718             /* Update vectorial force */
 719             fix2             = _mm256_add_pd(fix2,tx);
 720             fiy2             = _mm256_add_pd(fiy2,ty);
 721             fiz2             = _mm256_add_pd(fiz2,tz);
 722
 723             fjx2             = _mm256_add_pd(fjx2,tx);
 724             fjy2             = _mm256_add_pd(fjy2,ty);
 725             fjz2             = _mm256_add_pd(fjz2,tz);
 726
 727             fjptrA             = f+j_coord_offsetA;
 728             fjptrB             = f+j_coord_offsetB;
 729             fjptrC             = f+j_coord_offsetC;
 730             fjptrD             = f+j_coord_offsetD;
 731
 732             gmx_mm256_decrement_3rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
 733                                                       fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
 734
 735             /* Inner loop uses 403 flops */
 736         }
 737
 738         if(jidx<j_index_end)
 739         {
 740
 741             /* Get j neighbor index, and coordinate index */
 742             jnrlistA         = jjnr[jidx];
 743             jnrlistB         = jjnr[jidx+1];
 744             jnrlistC         = jjnr[jidx+2];
 745             jnrlistD         = jjnr[jidx+3];
 746             /* Sign of each element will be negative for non-real atoms.
 747              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 748              * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
 749              */
 750             tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 751
 752             tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
 753             tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
 754             dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
 755
 756             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 757             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 758             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 759             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 760             j_coord_offsetA  = DIM*jnrA;
 761             j_coord_offsetB  = DIM*jnrB;
 762             j_coord_offsetC  = DIM*jnrC;
 763             j_coord_offsetD  = DIM*jnrD;
 764
 765             /* load j atom coordinates */
 766             gmx_mm256_load_3rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 767                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 768                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
 769
 770             /* Calculate displacement vector */
 771             dx00             = _mm256_sub_pd(ix0,jx0);
 772             dy00             = _mm256_sub_pd(iy0,jy0);
 773             dz00             = _mm256_sub_pd(iz0,jz0);
 774             dx01             = _mm256_sub_pd(ix0,jx1);
 775             dy01             = _mm256_sub_pd(iy0,jy1);
 776             dz01             = _mm256_sub_pd(iz0,jz1);
 777             dx02             = _mm256_sub_pd(ix0,jx2);
 778             dy02             = _mm256_sub_pd(iy0,jy2);
 779             dz02             = _mm256_sub_pd(iz0,jz2);
 780             dx10             = _mm256_sub_pd(ix1,jx0);
 781             dy10             = _mm256_sub_pd(iy1,jy0);
 782             dz10             = _mm256_sub_pd(iz1,jz0);
 783             dx11             = _mm256_sub_pd(ix1,jx1);
 784             dy11             = _mm256_sub_pd(iy1,jy1);
 785             dz11             = _mm256_sub_pd(iz1,jz1);
 786             dx12             = _mm256_sub_pd(ix1,jx2);
 787             dy12             = _mm256_sub_pd(iy1,jy2);
 788             dz12             = _mm256_sub_pd(iz1,jz2);
 789             dx20             = _mm256_sub_pd(ix2,jx0);
 790             dy20             = _mm256_sub_pd(iy2,jy0);
 791             dz20             = _mm256_sub_pd(iz2,jz0);
 792             dx21             = _mm256_sub_pd(ix2,jx1);
 793             dy21             = _mm256_sub_pd(iy2,jy1);
 794             dz21             = _mm256_sub_pd(iz2,jz1);
 795             dx22             = _mm256_sub_pd(ix2,jx2);
 796             dy22             = _mm256_sub_pd(iy2,jy2);
 797             dz22             = _mm256_sub_pd(iz2,jz2);
 798
 799             /* Calculate squared distance and things based on it */
 800             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
 801             rsq01            = gmx_mm256_calc_rsq_pd(dx01,dy01,dz01);
 802             rsq02            = gmx_mm256_calc_rsq_pd(dx02,dy02,dz02);
 803             rsq10            = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
 804             rsq11            = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
 805             rsq12            = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
 806             rsq20            = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
 807             rsq21            = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
 808             rsq22            = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
 809
 810             rinv00           = avx256_invsqrt_d(rsq00);
 811             rinv01           = avx256_invsqrt_d(rsq01);
 812             rinv02           = avx256_invsqrt_d(rsq02);
 813             rinv10           = avx256_invsqrt_d(rsq10);
 814             rinv11           = avx256_invsqrt_d(rsq11);
 815             rinv12           = avx256_invsqrt_d(rsq12);
 816             rinv20           = avx256_invsqrt_d(rsq20);
 817             rinv21           = avx256_invsqrt_d(rsq21);
 818             rinv22           = avx256_invsqrt_d(rsq22);
 819
 820             rinvsq00         = _mm256_mul_pd(rinv00,rinv00);
 821             rinvsq01         = _mm256_mul_pd(rinv01,rinv01);
 822             rinvsq02         = _mm256_mul_pd(rinv02,rinv02);
 823             rinvsq10         = _mm256_mul_pd(rinv10,rinv10);
 824             rinvsq11         = _mm256_mul_pd(rinv11,rinv11);
 825             rinvsq12         = _mm256_mul_pd(rinv12,rinv12);
 826             rinvsq20         = _mm256_mul_pd(rinv20,rinv20);
 827             rinvsq21         = _mm256_mul_pd(rinv21,rinv21);
 828             rinvsq22         = _mm256_mul_pd(rinv22,rinv22);
 829
 830             fjx0             = _mm256_setzero_pd();
 831             fjy0             = _mm256_setzero_pd();
 832             fjz0             = _mm256_setzero_pd();
 833             fjx1             = _mm256_setzero_pd();
 834             fjy1             = _mm256_setzero_pd();
 835             fjz1             = _mm256_setzero_pd();
 836             fjx2             = _mm256_setzero_pd();
 837             fjy2             = _mm256_setzero_pd();
 838             fjz2             = _mm256_setzero_pd();
 839
 840             /**************************
 841              * CALCULATE INTERACTIONS *
 842              **************************/
 843
 844             r00              = _mm256_mul_pd(rsq00,rinv00);
 845             r00              = _mm256_andnot_pd(dummy_mask,r00);
 846
 847             /* Calculate table index by multiplying r with table scale and truncate to integer */
 848             rt               = _mm256_mul_pd(r00,vftabscale);
 849             vfitab           = _mm256_cvttpd_epi32(rt);
 850             vfeps            = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
 851             vfitab           = _mm_slli_epi32(vfitab,3);
 852
 853             /* EWALD ELECTROSTATICS */
 854
 855             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 856             ewrt             = _mm256_mul_pd(r00,ewtabscale);
 857             ewitab           = _mm256_cvttpd_epi32(ewrt);
 858             eweps            = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
 859             ewitab           = _mm_slli_epi32(ewitab,2);
 860             ewtabF           = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
 861             ewtabD           = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
 862             ewtabV           = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
 863             ewtabFn          = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
 864             GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
 865             felec            = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
 866             velec            = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
 867             velec            = _mm256_mul_pd(qq00,_mm256_sub_pd(rinv00,velec));
 868             felec            = _mm256_mul_pd(_mm256_mul_pd(qq00,rinv00),_mm256_sub_pd(rinvsq00,felec));
 869
 870             /* CUBIC SPLINE TABLE DISPERSION */
 871             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 872             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 873             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
 874             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
 875             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
 876             Heps             = _mm256_mul_pd(vfeps,H);
 877             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
 878             VV               = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
 879             vvdw6            = _mm256_mul_pd(c6_00,VV);
 880             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
 881             fvdw6            = _mm256_mul_pd(c6_00,FF);
 882
 883             /* CUBIC SPLINE TABLE REPULSION */
 884             vfitab           = _mm_add_epi32(vfitab,ifour);
 885             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 886             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 887             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
 888             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
 889             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
 890             Heps             = _mm256_mul_pd(vfeps,H);
 891             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
 892             VV               = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
 893             vvdw12           = _mm256_mul_pd(c12_00,VV);
 894             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
 895             fvdw12           = _mm256_mul_pd(c12_00,FF);
 896             vvdw             = _mm256_add_pd(vvdw12,vvdw6);
 897             fvdw             = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
 898
 899             /* Update potential sum for this i atom from the interaction with this j atom. */
 900             velec            = _mm256_andnot_pd(dummy_mask,velec);
 901             velecsum         = _mm256_add_pd(velecsum,velec);
 902             vvdw             = _mm256_andnot_pd(dummy_mask,vvdw);
 903             vvdwsum          = _mm256_add_pd(vvdwsum,vvdw);
 904
 905             fscal            = _mm256_add_pd(felec,fvdw);
 906
 907             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 908
 909             /* Calculate temporary vectorial force */
 910             tx               = _mm256_mul_pd(fscal,dx00);
 911             ty               = _mm256_mul_pd(fscal,dy00);
 912             tz               = _mm256_mul_pd(fscal,dz00);
 913
 914             /* Update vectorial force */
 915             fix0             = _mm256_add_pd(fix0,tx);
 916             fiy0             = _mm256_add_pd(fiy0,ty);
 917             fiz0             = _mm256_add_pd(fiz0,tz);
 918
 919             fjx0             = _mm256_add_pd(fjx0,tx);
 920             fjy0             = _mm256_add_pd(fjy0,ty);
 921             fjz0             = _mm256_add_pd(fjz0,tz);
 922
 923             /**************************
 924              * CALCULATE INTERACTIONS *
 925              **************************/
 926
 927             r01              = _mm256_mul_pd(rsq01,rinv01);
 928             r01              = _mm256_andnot_pd(dummy_mask,r01);
 929
 930             /* EWALD ELECTROSTATICS */
 931
 932             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 933             ewrt             = _mm256_mul_pd(r01,ewtabscale);
 934             ewitab           = _mm256_cvttpd_epi32(ewrt);
 935             eweps            = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
 936             ewitab           = _mm_slli_epi32(ewitab,2);
 937             ewtabF           = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
 938             ewtabD           = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
 939             ewtabV           = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
 940             ewtabFn          = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
 941             GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
 942             felec            = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
 943             velec            = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
 944             velec            = _mm256_mul_pd(qq01,_mm256_sub_pd(rinv01,velec));
 945             felec            = _mm256_mul_pd(_mm256_mul_pd(qq01,rinv01),_mm256_sub_pd(rinvsq01,felec));
 946
 947             /* Update potential sum for this i atom from the interaction with this j atom. */
 948             velec            = _mm256_andnot_pd(dummy_mask,velec);
 949             velecsum         = _mm256_add_pd(velecsum,velec);
 950
 951             fscal            = felec;
 952
 953             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 954
 955             /* Calculate temporary vectorial force */
 956             tx               = _mm256_mul_pd(fscal,dx01);
 957             ty               = _mm256_mul_pd(fscal,dy01);
 958             tz               = _mm256_mul_pd(fscal,dz01);
 959
 960             /* Update vectorial force */
 961             fix0             = _mm256_add_pd(fix0,tx);
 962             fiy0             = _mm256_add_pd(fiy0,ty);
 963             fiz0             = _mm256_add_pd(fiz0,tz);
 964
 965             fjx1             = _mm256_add_pd(fjx1,tx);
 966             fjy1             = _mm256_add_pd(fjy1,ty);
 967             fjz1             = _mm256_add_pd(fjz1,tz);
 968
 969             /**************************
 970              * CALCULATE INTERACTIONS *
 971              **************************/
 972
 973             r02              = _mm256_mul_pd(rsq02,rinv02);
 974             r02              = _mm256_andnot_pd(dummy_mask,r02);
 975
 976             /* EWALD ELECTROSTATICS */
 977
 978             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 979             ewrt             = _mm256_mul_pd(r02,ewtabscale);
 980             ewitab           = _mm256_cvttpd_epi32(ewrt);
 981             eweps            = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
 982             ewitab           = _mm_slli_epi32(ewitab,2);
 983             ewtabF           = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
 984             ewtabD           = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
 985             ewtabV           = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
 986             ewtabFn          = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
 987             GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
 988             felec            = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
 989             velec            = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
 990             velec            = _mm256_mul_pd(qq02,_mm256_sub_pd(rinv02,velec));
 991             felec            = _mm256_mul_pd(_mm256_mul_pd(qq02,rinv02),_mm256_sub_pd(rinvsq02,felec));
 992
 993             /* Update potential sum for this i atom from the interaction with this j atom. */
 994             velec            = _mm256_andnot_pd(dummy_mask,velec);
 995             velecsum         = _mm256_add_pd(velecsum,velec);
 996
 997             fscal            = felec;
 998
 999             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
1000
1001             /* Calculate temporary vectorial force */
1002             tx               = _mm256_mul_pd(fscal,dx02);
1003             ty               = _mm256_mul_pd(fscal,dy02);
1004             tz               = _mm256_mul_pd(fscal,dz02);
1005
1006             /* Update vectorial force */
1007             fix0             = _mm256_add_pd(fix0,tx);
1008             fiy0             = _mm256_add_pd(fiy0,ty);
1009             fiz0             = _mm256_add_pd(fiz0,tz);
1010
1011             fjx2             = _mm256_add_pd(fjx2,tx);
1012             fjy2             = _mm256_add_pd(fjy2,ty);
1013             fjz2             = _mm256_add_pd(fjz2,tz);
1014
1015             /**************************
1016              * CALCULATE INTERACTIONS *
1017              **************************/
1018
1019             r10              = _mm256_mul_pd(rsq10,rinv10);
1020             r10              = _mm256_andnot_pd(dummy_mask,r10);
1021
1022             /* EWALD ELECTROSTATICS */
1023
1024             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1025             ewrt             = _mm256_mul_pd(r10,ewtabscale);
1026             ewitab           = _mm256_cvttpd_epi32(ewrt);
1027             eweps            = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1028             ewitab           = _mm_slli_epi32(ewitab,2);
1029             ewtabF           = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
1030             ewtabD           = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
1031             ewtabV           = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
1032             ewtabFn          = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
1033             GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
1034             felec            = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
1035             velec            = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
1036             velec            = _mm256_mul_pd(qq10,_mm256_sub_pd(rinv10,velec));
1037             felec            = _mm256_mul_pd(_mm256_mul_pd(qq10,rinv10),_mm256_sub_pd(rinvsq10,felec));
1038
1039             /* Update potential sum for this i atom from the interaction with this j atom. */
1040             velec            = _mm256_andnot_pd(dummy_mask,velec);
1041             velecsum         = _mm256_add_pd(velecsum,velec);
1042
1043             fscal            = felec;
1044
1045             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
1046
1047             /* Calculate temporary vectorial force */
1048             tx               = _mm256_mul_pd(fscal,dx10);
1049             ty               = _mm256_mul_pd(fscal,dy10);
1050             tz               = _mm256_mul_pd(fscal,dz10);
1051
1052             /* Update vectorial force */
1053             fix1             = _mm256_add_pd(fix1,tx);
1054             fiy1             = _mm256_add_pd(fiy1,ty);
1055             fiz1             = _mm256_add_pd(fiz1,tz);
1056
1057             fjx0             = _mm256_add_pd(fjx0,tx);
1058             fjy0             = _mm256_add_pd(fjy0,ty);
1059             fjz0             = _mm256_add_pd(fjz0,tz);
1060
1061             /**************************
1062              * CALCULATE INTERACTIONS *
1063              **************************/
1064
1065             r11              = _mm256_mul_pd(rsq11,rinv11);
1066             r11              = _mm256_andnot_pd(dummy_mask,r11);
1067
1068             /* EWALD ELECTROSTATICS */
1069
1070             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1071             ewrt             = _mm256_mul_pd(r11,ewtabscale);
1072             ewitab           = _mm256_cvttpd_epi32(ewrt);
1073             eweps            = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1074             ewitab           = _mm_slli_epi32(ewitab,2);
1075             ewtabF           = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
1076             ewtabD           = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
1077             ewtabV           = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
1078             ewtabFn          = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
1079             GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
1080             felec            = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
1081             velec            = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
1082             velec            = _mm256_mul_pd(qq11,_mm256_sub_pd(rinv11,velec));
1083             felec            = _mm256_mul_pd(_mm256_mul_pd(qq11,rinv11),_mm256_sub_pd(rinvsq11,felec));
1084
1085             /* Update potential sum for this i atom from the interaction with this j atom. */
1086             velec            = _mm256_andnot_pd(dummy_mask,velec);
1087             velecsum         = _mm256_add_pd(velecsum,velec);
1088
1089             fscal            = felec;
1090
1091             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
1092
1093             /* Calculate temporary vectorial force */
1094             tx               = _mm256_mul_pd(fscal,dx11);
1095             ty               = _mm256_mul_pd(fscal,dy11);
1096             tz               = _mm256_mul_pd(fscal,dz11);
1097
1098             /* Update vectorial force */
1099             fix1             = _mm256_add_pd(fix1,tx);
1100             fiy1             = _mm256_add_pd(fiy1,ty);
1101             fiz1             = _mm256_add_pd(fiz1,tz);
1102
1103             fjx1             = _mm256_add_pd(fjx1,tx);
1104             fjy1             = _mm256_add_pd(fjy1,ty);
1105             fjz1             = _mm256_add_pd(fjz1,tz);
1106
1107             /**************************
1108              * CALCULATE INTERACTIONS *
1109              **************************/
1110
1111             r12              = _mm256_mul_pd(rsq12,rinv12);
1112             r12              = _mm256_andnot_pd(dummy_mask,r12);
1113
1114             /* EWALD ELECTROSTATICS */
1115
1116             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1117             ewrt             = _mm256_mul_pd(r12,ewtabscale);
1118             ewitab           = _mm256_cvttpd_epi32(ewrt);
1119             eweps            = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1120             ewitab           = _mm_slli_epi32(ewitab,2);
1121             ewtabF           = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
1122             ewtabD           = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
1123             ewtabV           = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
1124             ewtabFn          = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
1125             GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
1126             felec            = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
1127             velec            = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
1128             velec            = _mm256_mul_pd(qq12,_mm256_sub_pd(rinv12,velec));
1129             felec            = _mm256_mul_pd(_mm256_mul_pd(qq12,rinv12),_mm256_sub_pd(rinvsq12,felec));
1130
1131             /* Update potential sum for this i atom from the interaction with this j atom. */
1132             velec            = _mm256_andnot_pd(dummy_mask,velec);
1133             velecsum         = _mm256_add_pd(velecsum,velec);
1134
1135             fscal            = felec;
1136
1137             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
1138
1139             /* Calculate temporary vectorial force */
1140             tx               = _mm256_mul_pd(fscal,dx12);
1141             ty               = _mm256_mul_pd(fscal,dy12);
1142             tz               = _mm256_mul_pd(fscal,dz12);
1143
1144             /* Update vectorial force */
1145             fix1             = _mm256_add_pd(fix1,tx);
1146             fiy1             = _mm256_add_pd(fiy1,ty);
1147             fiz1             = _mm256_add_pd(fiz1,tz);
1148
1149             fjx2             = _mm256_add_pd(fjx2,tx);
1150             fjy2             = _mm256_add_pd(fjy2,ty);
1151             fjz2             = _mm256_add_pd(fjz2,tz);
1152
1153             /**************************
1154              * CALCULATE INTERACTIONS *
1155              **************************/
1156
1157             r20              = _mm256_mul_pd(rsq20,rinv20);
1158             r20              = _mm256_andnot_pd(dummy_mask,r20);
1159
1160             /* EWALD ELECTROSTATICS */
1161
1162             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1163             ewrt             = _mm256_mul_pd(r20,ewtabscale);
1164             ewitab           = _mm256_cvttpd_epi32(ewrt);
1165             eweps            = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1166             ewitab           = _mm_slli_epi32(ewitab,2);
1167             ewtabF           = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
1168             ewtabD           = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
1169             ewtabV           = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
1170             ewtabFn          = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
1171             GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
1172             felec            = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
1173             velec            = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
1174             velec            = _mm256_mul_pd(qq20,_mm256_sub_pd(rinv20,velec));
1175             felec            = _mm256_mul_pd(_mm256_mul_pd(qq20,rinv20),_mm256_sub_pd(rinvsq20,felec));
1176
1177             /* Update potential sum for this i atom from the interaction with this j atom. */
1178             velec            = _mm256_andnot_pd(dummy_mask,velec);
1179             velecsum         = _mm256_add_pd(velecsum,velec);
1180
1181             fscal            = felec;
1182
1183             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
1184
1185             /* Calculate temporary vectorial force */
1186             tx               = _mm256_mul_pd(fscal,dx20);
1187             ty               = _mm256_mul_pd(fscal,dy20);
1188             tz               = _mm256_mul_pd(fscal,dz20);
1189
1190             /* Update vectorial force */
1191             fix2             = _mm256_add_pd(fix2,tx);
1192             fiy2             = _mm256_add_pd(fiy2,ty);
1193             fiz2             = _mm256_add_pd(fiz2,tz);
1194
1195             fjx0             = _mm256_add_pd(fjx0,tx);
1196             fjy0             = _mm256_add_pd(fjy0,ty);
1197             fjz0             = _mm256_add_pd(fjz0,tz);
1198
1199             /**************************
1200              * CALCULATE INTERACTIONS *
1201              **************************/
1202
1203             r21              = _mm256_mul_pd(rsq21,rinv21);
1204             r21              = _mm256_andnot_pd(dummy_mask,r21);
1205
1206             /* EWALD ELECTROSTATICS */
1207
1208             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1209             ewrt             = _mm256_mul_pd(r21,ewtabscale);
1210             ewitab           = _mm256_cvttpd_epi32(ewrt);
1211             eweps            = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1212             ewitab           = _mm_slli_epi32(ewitab,2);
1213             ewtabF           = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
1214             ewtabD           = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
1215             ewtabV           = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
1216             ewtabFn          = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
1217             GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
1218             felec            = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
1219             velec            = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
1220             velec            = _mm256_mul_pd(qq21,_mm256_sub_pd(rinv21,velec));
1221             felec            = _mm256_mul_pd(_mm256_mul_pd(qq21,rinv21),_mm256_sub_pd(rinvsq21,felec));
1222
1223             /* Update potential sum for this i atom from the interaction with this j atom. */
1224             velec            = _mm256_andnot_pd(dummy_mask,velec);
1225             velecsum         = _mm256_add_pd(velecsum,velec);
1226
1227             fscal            = felec;
1228
1229             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
1230
1231             /* Calculate temporary vectorial force */
1232             tx               = _mm256_mul_pd(fscal,dx21);
1233             ty               = _mm256_mul_pd(fscal,dy21);
1234             tz               = _mm256_mul_pd(fscal,dz21);
1235
1236             /* Update vectorial force */
1237             fix2             = _mm256_add_pd(fix2,tx);
1238             fiy2             = _mm256_add_pd(fiy2,ty);
1239             fiz2             = _mm256_add_pd(fiz2,tz);
1240
1241             fjx1             = _mm256_add_pd(fjx1,tx);
1242             fjy1             = _mm256_add_pd(fjy1,ty);
1243             fjz1             = _mm256_add_pd(fjz1,tz);
1244
1245             /**************************
1246              * CALCULATE INTERACTIONS *
1247              **************************/
1248
1249             r22              = _mm256_mul_pd(rsq22,rinv22);
1250             r22              = _mm256_andnot_pd(dummy_mask,r22);
1251
1252             /* EWALD ELECTROSTATICS */
1253
1254             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1255             ewrt             = _mm256_mul_pd(r22,ewtabscale);
1256             ewitab           = _mm256_cvttpd_epi32(ewrt);
1257             eweps            = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1258             ewitab           = _mm_slli_epi32(ewitab,2);
1259             ewtabF           = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
1260             ewtabD           = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
1261             ewtabV           = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
1262             ewtabFn          = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
1263             GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
1264             felec            = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
1265             velec            = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
1266             velec            = _mm256_mul_pd(qq22,_mm256_sub_pd(rinv22,velec));
1267             felec            = _mm256_mul_pd(_mm256_mul_pd(qq22,rinv22),_mm256_sub_pd(rinvsq22,felec));
1268
1269             /* Update potential sum for this i atom from the interaction with this j atom. */
1270             velec            = _mm256_andnot_pd(dummy_mask,velec);
1271             velecsum         = _mm256_add_pd(velecsum,velec);
1272
1273             fscal            = felec;
1274
1275             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
1276
1277             /* Calculate temporary vectorial force */
1278             tx               = _mm256_mul_pd(fscal,dx22);
1279             ty               = _mm256_mul_pd(fscal,dy22);
1280             tz               = _mm256_mul_pd(fscal,dz22);
1281
1282             /* Update vectorial force */
1283             fix2             = _mm256_add_pd(fix2,tx);
1284             fiy2             = _mm256_add_pd(fiy2,ty);
1285             fiz2             = _mm256_add_pd(fiz2,tz);
1286
1287             fjx2             = _mm256_add_pd(fjx2,tx);
1288             fjy2             = _mm256_add_pd(fjy2,ty);
1289             fjz2             = _mm256_add_pd(fjz2,tz);
1290
1291             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1292             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1293             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1294             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1295
1296             gmx_mm256_decrement_3rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
1297                                                       fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1298
1299             /* Inner loop uses 412 flops */
1300         }
1301
1302         /* End of innermost loop */
1303
1304         gmx_mm256_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1305                                                  f+i_coord_offset,fshift+i_shift_offset);
1306
1307         ggid                        = gid[iidx];
1308         /* Update potential energies */
1309         gmx_mm256_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
1310         gmx_mm256_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
1311
1312         /* Increment number of inner iterations */
1313         inneriter                  += j_index_end - j_index_start;
1314
1315         /* Outer loop uses 20 flops */
1316     }
1317
1318     /* Increment number of outer iterations */
1319     outeriter        += nri;
1320
1321     /* Update outer/inner flops */
1322
1323     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*20 + inneriter*412);
1324 }
1325 /*
1326  * Gromacs nonbonded kernel:   nb_kernel_ElecEw_VdwCSTab_GeomW3W3_F_avx_256_double
1327  * Electrostatics interaction: Ewald
1328  * VdW interaction:            CubicSplineTable
1329  * Geometry:                   Water3-Water3
1330  * Calculate force/pot:        Force
1331  */
1332 void
1333 nb_kernel_ElecEw_VdwCSTab_GeomW3W3_F_avx_256_double
1334                     (t_nblist                    * gmx_restrict       nlist,
1335                      rvec                        * gmx_restrict          xx,
1336                      rvec                        * gmx_restrict          ff,
1337                      struct t_forcerec           * gmx_restrict          fr,
1338                      t_mdatoms                   * gmx_restrict     mdatoms,
1339                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1340                      t_nrnb                      * gmx_restrict        nrnb)
1341 {
1342     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1343      * just 0 for non-waters.
1344      * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
1345      * jnr indices corresponding to data put in the four positions in the SIMD register.
1346      */
1347     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
1348     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1349     int              jnrA,jnrB,jnrC,jnrD;
1350     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1351     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
1352     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1353     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
1354     real             rcutoff_scalar;
1355     real             *shiftvec,*fshift,*x,*f;
1356     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
1357     real             scratch[4*DIM];
1358     __m256d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1359     real *           vdwioffsetptr0;
1360     __m256d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1361     real *           vdwioffsetptr1;
1362     __m256d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1363     real *           vdwioffsetptr2;
1364     __m256d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1365     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
1366     __m256d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1367     int              vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1368     __m256d          jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1369     int              vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1370     __m256d          jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1371     __m256d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1372     __m256d          dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
1373     __m256d          dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
1374     __m256d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
1375     __m256d          dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1376     __m256d          dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1377     __m256d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1378     __m256d          dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1379     __m256d          dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1380     __m256d          velec,felec,velecsum,facel,crf,krf,krf2;
1381     real             *charge;
1382     int              nvdwtype;
1383     __m256d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1384     int              *vdwtype;
1385     real             *vdwparam;
1386     __m256d          one_sixth   = _mm256_set1_pd(1.0/6.0);
1387     __m256d          one_twelfth = _mm256_set1_pd(1.0/12.0);
1388     __m128i          vfitab;
1389     __m128i          ifour       = _mm_set1_epi32(4);
1390     __m256d          rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
1391     real             *vftab;
1392     __m128i          ewitab;
1393     __m256d          ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
1394     __m256d          beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
1395     real             *ewtab;
1396     __m256d          dummy_mask,cutoff_mask;
1397     __m128           tmpmask0,tmpmask1;
1398     __m256d          signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
1399     __m256d          one     = _mm256_set1_pd(1.0);
1400     __m256d          two     = _mm256_set1_pd(2.0);
1401     x                = xx[0];
1402     f                = ff[0];
1403
1404     nri              = nlist->nri;
1405     iinr             = nlist->iinr;
1406     jindex           = nlist->jindex;
1407     jjnr             = nlist->jjnr;
1408     shiftidx         = nlist->shift;
1409     gid              = nlist->gid;
1410     shiftvec         = fr->shift_vec[0];
1411     fshift           = fr->fshift[0];
1412     facel            = _mm256_set1_pd(fr->ic->epsfac);
1413     charge           = mdatoms->chargeA;
1414     nvdwtype         = fr->ntype;
1415     vdwparam         = fr->nbfp;
1416     vdwtype          = mdatoms->typeA;
1417
1418     vftab            = kernel_data->table_vdw->data;
1419     vftabscale       = _mm256_set1_pd(kernel_data->table_vdw->scale);
1420
1421     sh_ewald         = _mm256_set1_pd(fr->ic->sh_ewald);
1422     beta             = _mm256_set1_pd(fr->ic->ewaldcoeff_q);
1423     beta2            = _mm256_mul_pd(beta,beta);
1424     beta3            = _mm256_mul_pd(beta,beta2);
1425
1426     ewtab            = fr->ic->tabq_coul_F;
1427     ewtabscale       = _mm256_set1_pd(fr->ic->tabq_scale);
1428     ewtabhalfspace   = _mm256_set1_pd(0.5/fr->ic->tabq_scale);
1429
1430     /* Setup water-specific parameters */
1431     inr              = nlist->iinr[0];
1432     iq0              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
1433     iq1              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
1434     iq2              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
1435     vdwioffsetptr0   = vdwparam+2*nvdwtype*vdwtype[inr+0];
1436
1437     jq0              = _mm256_set1_pd(charge[inr+0]);
1438     jq1              = _mm256_set1_pd(charge[inr+1]);
1439     jq2              = _mm256_set1_pd(charge[inr+2]);
1440     vdwjidx0A        = 2*vdwtype[inr+0];
1441     qq00             = _mm256_mul_pd(iq0,jq0);
1442     c6_00            = _mm256_set1_pd(vdwioffsetptr0[vdwjidx0A]);
1443     c12_00           = _mm256_set1_pd(vdwioffsetptr0[vdwjidx0A+1]);
1444     qq01             = _mm256_mul_pd(iq0,jq1);
1445     qq02             = _mm256_mul_pd(iq0,jq2);
1446     qq10             = _mm256_mul_pd(iq1,jq0);
1447     qq11             = _mm256_mul_pd(iq1,jq1);
1448     qq12             = _mm256_mul_pd(iq1,jq2);
1449     qq20             = _mm256_mul_pd(iq2,jq0);
1450     qq21             = _mm256_mul_pd(iq2,jq1);
1451     qq22             = _mm256_mul_pd(iq2,jq2);
1452
1453     /* Avoid stupid compiler warnings */
1454     jnrA = jnrB = jnrC = jnrD = 0;
1455     j_coord_offsetA = 0;
1456     j_coord_offsetB = 0;
1457     j_coord_offsetC = 0;
1458     j_coord_offsetD = 0;
1459
1460     outeriter        = 0;
1461     inneriter        = 0;
1462
1463     for(iidx=0;iidx<4*DIM;iidx++)
1464     {
1465         scratch[iidx] = 0.0;
1466     }
1467
1468     /* Start outer loop over neighborlists */
1469     for(iidx=0; iidx<nri; iidx++)
1470     {
1471         /* Load shift vector for this list */
1472         i_shift_offset   = DIM*shiftidx[iidx];
1473
1474         /* Load limits for loop over neighbors */
1475         j_index_start    = jindex[iidx];
1476         j_index_end      = jindex[iidx+1];
1477
1478         /* Get outer coordinate index */
1479         inr              = iinr[iidx];
1480         i_coord_offset   = DIM*inr;
1481
1482         /* Load i particle coords and add shift vector */
1483         gmx_mm256_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1484                                                     &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1485
1486         fix0             = _mm256_setzero_pd();
1487         fiy0             = _mm256_setzero_pd();
1488         fiz0             = _mm256_setzero_pd();
1489         fix1             = _mm256_setzero_pd();
1490         fiy1             = _mm256_setzero_pd();
1491         fiz1             = _mm256_setzero_pd();
1492         fix2             = _mm256_setzero_pd();
1493         fiy2             = _mm256_setzero_pd();
1494         fiz2             = _mm256_setzero_pd();
1495
1496         /* Start inner kernel loop */
1497         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1498         {
1499
1500             /* Get j neighbor index, and coordinate index */
1501             jnrA             = jjnr[jidx];
1502             jnrB             = jjnr[jidx+1];
1503             jnrC             = jjnr[jidx+2];
1504             jnrD             = jjnr[jidx+3];
1505             j_coord_offsetA  = DIM*jnrA;
1506             j_coord_offsetB  = DIM*jnrB;
1507             j_coord_offsetC  = DIM*jnrC;
1508             j_coord_offsetD  = DIM*jnrD;
1509
1510             /* load j atom coordinates */
1511             gmx_mm256_load_3rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1512                                                  x+j_coord_offsetC,x+j_coord_offsetD,
1513                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1514
1515             /* Calculate displacement vector */
1516             dx00             = _mm256_sub_pd(ix0,jx0);
1517             dy00             = _mm256_sub_pd(iy0,jy0);
1518             dz00             = _mm256_sub_pd(iz0,jz0);
1519             dx01             = _mm256_sub_pd(ix0,jx1);
1520             dy01             = _mm256_sub_pd(iy0,jy1);
1521             dz01             = _mm256_sub_pd(iz0,jz1);
1522             dx02             = _mm256_sub_pd(ix0,jx2);
1523             dy02             = _mm256_sub_pd(iy0,jy2);
1524             dz02             = _mm256_sub_pd(iz0,jz2);
1525             dx10             = _mm256_sub_pd(ix1,jx0);
1526             dy10             = _mm256_sub_pd(iy1,jy0);
1527             dz10             = _mm256_sub_pd(iz1,jz0);
1528             dx11             = _mm256_sub_pd(ix1,jx1);
1529             dy11             = _mm256_sub_pd(iy1,jy1);
1530             dz11             = _mm256_sub_pd(iz1,jz1);
1531             dx12             = _mm256_sub_pd(ix1,jx2);
1532             dy12             = _mm256_sub_pd(iy1,jy2);
1533             dz12             = _mm256_sub_pd(iz1,jz2);
1534             dx20             = _mm256_sub_pd(ix2,jx0);
1535             dy20             = _mm256_sub_pd(iy2,jy0);
1536             dz20             = _mm256_sub_pd(iz2,jz0);
1537             dx21             = _mm256_sub_pd(ix2,jx1);
1538             dy21             = _mm256_sub_pd(iy2,jy1);
1539             dz21             = _mm256_sub_pd(iz2,jz1);
1540             dx22             = _mm256_sub_pd(ix2,jx2);
1541             dy22             = _mm256_sub_pd(iy2,jy2);
1542             dz22             = _mm256_sub_pd(iz2,jz2);
1543
1544             /* Calculate squared distance and things based on it */
1545             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
1546             rsq01            = gmx_mm256_calc_rsq_pd(dx01,dy01,dz01);
1547             rsq02            = gmx_mm256_calc_rsq_pd(dx02,dy02,dz02);
1548             rsq10            = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
1549             rsq11            = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
1550             rsq12            = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
1551             rsq20            = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
1552             rsq21            = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
1553             rsq22            = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
1554
1555             rinv00           = avx256_invsqrt_d(rsq00);
1556             rinv01           = avx256_invsqrt_d(rsq01);
1557             rinv02           = avx256_invsqrt_d(rsq02);
1558             rinv10           = avx256_invsqrt_d(rsq10);
1559             rinv11           = avx256_invsqrt_d(rsq11);
1560             rinv12           = avx256_invsqrt_d(rsq12);
1561             rinv20           = avx256_invsqrt_d(rsq20);
1562             rinv21           = avx256_invsqrt_d(rsq21);
1563             rinv22           = avx256_invsqrt_d(rsq22);
1564
1565             rinvsq00         = _mm256_mul_pd(rinv00,rinv00);
1566             rinvsq01         = _mm256_mul_pd(rinv01,rinv01);
1567             rinvsq02         = _mm256_mul_pd(rinv02,rinv02);
1568             rinvsq10         = _mm256_mul_pd(rinv10,rinv10);
1569             rinvsq11         = _mm256_mul_pd(rinv11,rinv11);
1570             rinvsq12         = _mm256_mul_pd(rinv12,rinv12);
1571             rinvsq20         = _mm256_mul_pd(rinv20,rinv20);
1572             rinvsq21         = _mm256_mul_pd(rinv21,rinv21);
1573             rinvsq22         = _mm256_mul_pd(rinv22,rinv22);
1574
1575             fjx0             = _mm256_setzero_pd();
1576             fjy0             = _mm256_setzero_pd();
1577             fjz0             = _mm256_setzero_pd();
1578             fjx1             = _mm256_setzero_pd();
1579             fjy1             = _mm256_setzero_pd();
1580             fjz1             = _mm256_setzero_pd();
1581             fjx2             = _mm256_setzero_pd();
1582             fjy2             = _mm256_setzero_pd();
1583             fjz2             = _mm256_setzero_pd();
1584
1585             /**************************
1586              * CALCULATE INTERACTIONS *
1587              **************************/
1588
1589             r00              = _mm256_mul_pd(rsq00,rinv00);
1590
1591             /* Calculate table index by multiplying r with table scale and truncate to integer */
1592             rt               = _mm256_mul_pd(r00,vftabscale);
1593             vfitab           = _mm256_cvttpd_epi32(rt);
1594             vfeps            = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
1595             vfitab           = _mm_slli_epi32(vfitab,3);
1596
1597             /* EWALD ELECTROSTATICS */
1598
1599             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1600             ewrt             = _mm256_mul_pd(r00,ewtabscale);
1601             ewitab           = _mm256_cvttpd_epi32(ewrt);
1602             eweps            = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1603             gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
1604                                             ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
1605                                             &ewtabF,&ewtabFn);
1606             felec            = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
1607             felec            = _mm256_mul_pd(_mm256_mul_pd(qq00,rinv00),_mm256_sub_pd(rinvsq00,felec));
1608
1609             /* CUBIC SPLINE TABLE DISPERSION */
1610             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1611             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1612             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1613             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1614             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1615             Heps             = _mm256_mul_pd(vfeps,H);
1616             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1617             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1618             fvdw6            = _mm256_mul_pd(c6_00,FF);
1619
1620             /* CUBIC SPLINE TABLE REPULSION */
1621             vfitab           = _mm_add_epi32(vfitab,ifour);
1622             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1623             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1624             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1625             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1626             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1627             Heps             = _mm256_mul_pd(vfeps,H);
1628             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1629             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1630             fvdw12           = _mm256_mul_pd(c12_00,FF);
1631             fvdw             = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
1632
1633             fscal            = _mm256_add_pd(felec,fvdw);
1634
1635             /* Calculate temporary vectorial force */
1636             tx               = _mm256_mul_pd(fscal,dx00);
1637             ty               = _mm256_mul_pd(fscal,dy00);
1638             tz               = _mm256_mul_pd(fscal,dz00);
1639
1640             /* Update vectorial force */
1641             fix0             = _mm256_add_pd(fix0,tx);
1642             fiy0             = _mm256_add_pd(fiy0,ty);
1643             fiz0             = _mm256_add_pd(fiz0,tz);
1644
1645             fjx0             = _mm256_add_pd(fjx0,tx);
1646             fjy0             = _mm256_add_pd(fjy0,ty);
1647             fjz0             = _mm256_add_pd(fjz0,tz);
1648
1649             /**************************
1650              * CALCULATE INTERACTIONS *
1651              **************************/
1652
1653             r01              = _mm256_mul_pd(rsq01,rinv01);
1654
1655             /* EWALD ELECTROSTATICS */
1656
1657             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1658             ewrt             = _mm256_mul_pd(r01,ewtabscale);
1659             ewitab           = _mm256_cvttpd_epi32(ewrt);
1660             eweps            = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1661             gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
1662                                             ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
1663                                             &ewtabF,&ewtabFn);
1664             felec            = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
1665             felec            = _mm256_mul_pd(_mm256_mul_pd(qq01,rinv01),_mm256_sub_pd(rinvsq01,felec));
1666
1667             fscal            = felec;
1668
1669             /* Calculate temporary vectorial force */
1670             tx               = _mm256_mul_pd(fscal,dx01);
1671             ty               = _mm256_mul_pd(fscal,dy01);
1672             tz               = _mm256_mul_pd(fscal,dz01);
1673
1674             /* Update vectorial force */
1675             fix0             = _mm256_add_pd(fix0,tx);
1676             fiy0             = _mm256_add_pd(fiy0,ty);
1677             fiz0             = _mm256_add_pd(fiz0,tz);
1678
1679             fjx1             = _mm256_add_pd(fjx1,tx);
1680             fjy1             = _mm256_add_pd(fjy1,ty);
1681             fjz1             = _mm256_add_pd(fjz1,tz);
1682
1683             /**************************
1684              * CALCULATE INTERACTIONS *
1685              **************************/
1686
1687             r02              = _mm256_mul_pd(rsq02,rinv02);
1688
1689             /* EWALD ELECTROSTATICS */
1690
1691             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1692             ewrt             = _mm256_mul_pd(r02,ewtabscale);
1693             ewitab           = _mm256_cvttpd_epi32(ewrt);
1694             eweps            = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1695             gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
1696                                             ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
1697                                             &ewtabF,&ewtabFn);
1698             felec            = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
1699             felec            = _mm256_mul_pd(_mm256_mul_pd(qq02,rinv02),_mm256_sub_pd(rinvsq02,felec));
1700
1701             fscal            = felec;
1702
1703             /* Calculate temporary vectorial force */
1704             tx               = _mm256_mul_pd(fscal,dx02);
1705             ty               = _mm256_mul_pd(fscal,dy02);
1706             tz               = _mm256_mul_pd(fscal,dz02);
1707
1708             /* Update vectorial force */
1709             fix0             = _mm256_add_pd(fix0,tx);
1710             fiy0             = _mm256_add_pd(fiy0,ty);
1711             fiz0             = _mm256_add_pd(fiz0,tz);
1712
1713             fjx2             = _mm256_add_pd(fjx2,tx);
1714             fjy2             = _mm256_add_pd(fjy2,ty);
1715             fjz2             = _mm256_add_pd(fjz2,tz);
1716
1717             /**************************
1718              * CALCULATE INTERACTIONS *
1719              **************************/
1720
1721             r10              = _mm256_mul_pd(rsq10,rinv10);
1722
1723             /* EWALD ELECTROSTATICS */
1724
1725             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1726             ewrt             = _mm256_mul_pd(r10,ewtabscale);
1727             ewitab           = _mm256_cvttpd_epi32(ewrt);
1728             eweps            = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1729             gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
1730                                             ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
1731                                             &ewtabF,&ewtabFn);
1732             felec            = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
1733             felec            = _mm256_mul_pd(_mm256_mul_pd(qq10,rinv10),_mm256_sub_pd(rinvsq10,felec));
1734
1735             fscal            = felec;
1736
1737             /* Calculate temporary vectorial force */
1738             tx               = _mm256_mul_pd(fscal,dx10);
1739             ty               = _mm256_mul_pd(fscal,dy10);
1740             tz               = _mm256_mul_pd(fscal,dz10);
1741
1742             /* Update vectorial force */
1743             fix1             = _mm256_add_pd(fix1,tx);
1744             fiy1             = _mm256_add_pd(fiy1,ty);
1745             fiz1             = _mm256_add_pd(fiz1,tz);
1746
1747             fjx0             = _mm256_add_pd(fjx0,tx);
1748             fjy0             = _mm256_add_pd(fjy0,ty);
1749             fjz0             = _mm256_add_pd(fjz0,tz);
1750
1751             /**************************
1752              * CALCULATE INTERACTIONS *
1753              **************************/
1754
1755             r11              = _mm256_mul_pd(rsq11,rinv11);
1756
1757             /* EWALD ELECTROSTATICS */
1758
1759             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1760             ewrt             = _mm256_mul_pd(r11,ewtabscale);
1761             ewitab           = _mm256_cvttpd_epi32(ewrt);
1762             eweps            = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1763             gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
1764                                             ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
1765                                             &ewtabF,&ewtabFn);
1766             felec            = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
1767             felec            = _mm256_mul_pd(_mm256_mul_pd(qq11,rinv11),_mm256_sub_pd(rinvsq11,felec));
1768
1769             fscal            = felec;
1770
1771             /* Calculate temporary vectorial force */
1772             tx               = _mm256_mul_pd(fscal,dx11);
1773             ty               = _mm256_mul_pd(fscal,dy11);
1774             tz               = _mm256_mul_pd(fscal,dz11);
1775
1776             /* Update vectorial force */
1777             fix1             = _mm256_add_pd(fix1,tx);
1778             fiy1             = _mm256_add_pd(fiy1,ty);
1779             fiz1             = _mm256_add_pd(fiz1,tz);
1780
1781             fjx1             = _mm256_add_pd(fjx1,tx);
1782             fjy1             = _mm256_add_pd(fjy1,ty);
1783             fjz1             = _mm256_add_pd(fjz1,tz);
1784
1785             /**************************
1786              * CALCULATE INTERACTIONS *
1787              **************************/
1788
1789             r12              = _mm256_mul_pd(rsq12,rinv12);
1790
1791             /* EWALD ELECTROSTATICS */
1792
1793             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1794             ewrt             = _mm256_mul_pd(r12,ewtabscale);
1795             ewitab           = _mm256_cvttpd_epi32(ewrt);
1796             eweps            = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1797             gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
1798                                             ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
1799                                             &ewtabF,&ewtabFn);
1800             felec            = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
1801             felec            = _mm256_mul_pd(_mm256_mul_pd(qq12,rinv12),_mm256_sub_pd(rinvsq12,felec));
1802
1803             fscal            = felec;
1804
1805             /* Calculate temporary vectorial force */
1806             tx               = _mm256_mul_pd(fscal,dx12);
1807             ty               = _mm256_mul_pd(fscal,dy12);
1808             tz               = _mm256_mul_pd(fscal,dz12);
1809
1810             /* Update vectorial force */
1811             fix1             = _mm256_add_pd(fix1,tx);
1812             fiy1             = _mm256_add_pd(fiy1,ty);
1813             fiz1             = _mm256_add_pd(fiz1,tz);
1814
1815             fjx2             = _mm256_add_pd(fjx2,tx);
1816             fjy2             = _mm256_add_pd(fjy2,ty);
1817             fjz2             = _mm256_add_pd(fjz2,tz);
1818
1819             /**************************
1820              * CALCULATE INTERACTIONS *
1821              **************************/
1822
1823             r20              = _mm256_mul_pd(rsq20,rinv20);
1824
1825             /* EWALD ELECTROSTATICS */
1826
1827             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1828             ewrt             = _mm256_mul_pd(r20,ewtabscale);
1829             ewitab           = _mm256_cvttpd_epi32(ewrt);
1830             eweps            = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1831             gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
1832                                             ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
1833                                             &ewtabF,&ewtabFn);
1834             felec            = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
1835             felec            = _mm256_mul_pd(_mm256_mul_pd(qq20,rinv20),_mm256_sub_pd(rinvsq20,felec));
1836
1837             fscal            = felec;
1838
1839             /* Calculate temporary vectorial force */
1840             tx               = _mm256_mul_pd(fscal,dx20);
1841             ty               = _mm256_mul_pd(fscal,dy20);
1842             tz               = _mm256_mul_pd(fscal,dz20);
1843
1844             /* Update vectorial force */
1845             fix2             = _mm256_add_pd(fix2,tx);
1846             fiy2             = _mm256_add_pd(fiy2,ty);
1847             fiz2             = _mm256_add_pd(fiz2,tz);
1848
1849             fjx0             = _mm256_add_pd(fjx0,tx);
1850             fjy0             = _mm256_add_pd(fjy0,ty);
1851             fjz0             = _mm256_add_pd(fjz0,tz);
1852
1853             /**************************
1854              * CALCULATE INTERACTIONS *
1855              **************************/
1856
1857             r21              = _mm256_mul_pd(rsq21,rinv21);
1858
1859             /* EWALD ELECTROSTATICS */
1860
1861             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1862             ewrt             = _mm256_mul_pd(r21,ewtabscale);
1863             ewitab           = _mm256_cvttpd_epi32(ewrt);
1864             eweps            = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1865             gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
1866                                             ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
1867                                             &ewtabF,&ewtabFn);
1868             felec            = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
1869             felec            = _mm256_mul_pd(_mm256_mul_pd(qq21,rinv21),_mm256_sub_pd(rinvsq21,felec));
1870
1871             fscal            = felec;
1872
1873             /* Calculate temporary vectorial force */
1874             tx               = _mm256_mul_pd(fscal,dx21);
1875             ty               = _mm256_mul_pd(fscal,dy21);
1876             tz               = _mm256_mul_pd(fscal,dz21);
1877
1878             /* Update vectorial force */
1879             fix2             = _mm256_add_pd(fix2,tx);
1880             fiy2             = _mm256_add_pd(fiy2,ty);
1881             fiz2             = _mm256_add_pd(fiz2,tz);
1882
1883             fjx1             = _mm256_add_pd(fjx1,tx);
1884             fjy1             = _mm256_add_pd(fjy1,ty);
1885             fjz1             = _mm256_add_pd(fjz1,tz);
1886
1887             /**************************
1888              * CALCULATE INTERACTIONS *
1889              **************************/
1890
1891             r22              = _mm256_mul_pd(rsq22,rinv22);
1892
1893             /* EWALD ELECTROSTATICS */
1894
1895             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1896             ewrt             = _mm256_mul_pd(r22,ewtabscale);
1897             ewitab           = _mm256_cvttpd_epi32(ewrt);
1898             eweps            = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1899             gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
1900                                             ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
1901                                             &ewtabF,&ewtabFn);
1902             felec            = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
1903             felec            = _mm256_mul_pd(_mm256_mul_pd(qq22,rinv22),_mm256_sub_pd(rinvsq22,felec));
1904
1905             fscal            = felec;
1906
1907             /* Calculate temporary vectorial force */
1908             tx               = _mm256_mul_pd(fscal,dx22);
1909             ty               = _mm256_mul_pd(fscal,dy22);
1910             tz               = _mm256_mul_pd(fscal,dz22);
1911
1912             /* Update vectorial force */
1913             fix2             = _mm256_add_pd(fix2,tx);
1914             fiy2             = _mm256_add_pd(fiy2,ty);
1915             fiz2             = _mm256_add_pd(fiz2,tz);
1916
1917             fjx2             = _mm256_add_pd(fjx2,tx);
1918             fjy2             = _mm256_add_pd(fjy2,ty);
1919             fjz2             = _mm256_add_pd(fjz2,tz);
1920
1921             fjptrA             = f+j_coord_offsetA;
1922             fjptrB             = f+j_coord_offsetB;
1923             fjptrC             = f+j_coord_offsetC;
1924             fjptrD             = f+j_coord_offsetD;
1925
1926             gmx_mm256_decrement_3rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
1927                                                       fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1928
1929             /* Inner loop uses 350 flops */
1930         }
1931
1932         if(jidx<j_index_end)
1933         {
1934
1935             /* Get j neighbor index, and coordinate index */
1936             jnrlistA         = jjnr[jidx];
1937             jnrlistB         = jjnr[jidx+1];
1938             jnrlistC         = jjnr[jidx+2];
1939             jnrlistD         = jjnr[jidx+3];
1940             /* Sign of each element will be negative for non-real atoms.
1941              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1942              * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
1943              */
1944             tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1945
1946             tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
1947             tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
1948             dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
1949
1950             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
1951             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
1952             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
1953             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
1954             j_coord_offsetA  = DIM*jnrA;
1955             j_coord_offsetB  = DIM*jnrB;
1956             j_coord_offsetC  = DIM*jnrC;
1957             j_coord_offsetD  = DIM*jnrD;
1958
1959             /* load j atom coordinates */
1960             gmx_mm256_load_3rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1961                                                  x+j_coord_offsetC,x+j_coord_offsetD,
1962                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1963
1964             /* Calculate displacement vector */
1965             dx00             = _mm256_sub_pd(ix0,jx0);
1966             dy00             = _mm256_sub_pd(iy0,jy0);
1967             dz00             = _mm256_sub_pd(iz0,jz0);
1968             dx01             = _mm256_sub_pd(ix0,jx1);
1969             dy01             = _mm256_sub_pd(iy0,jy1);
1970             dz01             = _mm256_sub_pd(iz0,jz1);
1971             dx02             = _mm256_sub_pd(ix0,jx2);
1972             dy02             = _mm256_sub_pd(iy0,jy2);
1973             dz02             = _mm256_sub_pd(iz0,jz2);
1974             dx10             = _mm256_sub_pd(ix1,jx0);
1975             dy10             = _mm256_sub_pd(iy1,jy0);
1976             dz10             = _mm256_sub_pd(iz1,jz0);
1977             dx11             = _mm256_sub_pd(ix1,jx1);
1978             dy11             = _mm256_sub_pd(iy1,jy1);
1979             dz11             = _mm256_sub_pd(iz1,jz1);
1980             dx12             = _mm256_sub_pd(ix1,jx2);
1981             dy12             = _mm256_sub_pd(iy1,jy2);
1982             dz12             = _mm256_sub_pd(iz1,jz2);
1983             dx20             = _mm256_sub_pd(ix2,jx0);
1984             dy20             = _mm256_sub_pd(iy2,jy0);
1985             dz20             = _mm256_sub_pd(iz2,jz0);
1986             dx21             = _mm256_sub_pd(ix2,jx1);
1987             dy21             = _mm256_sub_pd(iy2,jy1);
1988             dz21             = _mm256_sub_pd(iz2,jz1);
1989             dx22             = _mm256_sub_pd(ix2,jx2);
1990             dy22             = _mm256_sub_pd(iy2,jy2);
1991             dz22             = _mm256_sub_pd(iz2,jz2);
1992
1993             /* Calculate squared distance and things based on it */
1994             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
1995             rsq01            = gmx_mm256_calc_rsq_pd(dx01,dy01,dz01);
1996             rsq02            = gmx_mm256_calc_rsq_pd(dx02,dy02,dz02);
1997             rsq10            = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
1998             rsq11            = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
1999             rsq12            = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
2000             rsq20            = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
2001             rsq21            = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
2002             rsq22            = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
2003
2004             rinv00           = avx256_invsqrt_d(rsq00);
2005             rinv01           = avx256_invsqrt_d(rsq01);
2006             rinv02           = avx256_invsqrt_d(rsq02);
2007             rinv10           = avx256_invsqrt_d(rsq10);
2008             rinv11           = avx256_invsqrt_d(rsq11);
2009             rinv12           = avx256_invsqrt_d(rsq12);
2010             rinv20           = avx256_invsqrt_d(rsq20);
2011             rinv21           = avx256_invsqrt_d(rsq21);
2012             rinv22           = avx256_invsqrt_d(rsq22);
2013
2014             rinvsq00         = _mm256_mul_pd(rinv00,rinv00);
2015             rinvsq01         = _mm256_mul_pd(rinv01,rinv01);
2016             rinvsq02         = _mm256_mul_pd(rinv02,rinv02);
2017             rinvsq10         = _mm256_mul_pd(rinv10,rinv10);
2018             rinvsq11         = _mm256_mul_pd(rinv11,rinv11);
2019             rinvsq12         = _mm256_mul_pd(rinv12,rinv12);
2020             rinvsq20         = _mm256_mul_pd(rinv20,rinv20);
2021             rinvsq21         = _mm256_mul_pd(rinv21,rinv21);
2022             rinvsq22         = _mm256_mul_pd(rinv22,rinv22);
2023
2024             fjx0             = _mm256_setzero_pd();
2025             fjy0             = _mm256_setzero_pd();
2026             fjz0             = _mm256_setzero_pd();
2027             fjx1             = _mm256_setzero_pd();
2028             fjy1             = _mm256_setzero_pd();
2029             fjz1             = _mm256_setzero_pd();
2030             fjx2             = _mm256_setzero_pd();
2031             fjy2             = _mm256_setzero_pd();
2032             fjz2             = _mm256_setzero_pd();
2033
2034             /**************************
2035              * CALCULATE INTERACTIONS *
2036              **************************/
2037
2038             r00              = _mm256_mul_pd(rsq00,rinv00);
2039             r00              = _mm256_andnot_pd(dummy_mask,r00);
2040
2041             /* Calculate table index by multiplying r with table scale and truncate to integer */
2042             rt               = _mm256_mul_pd(r00,vftabscale);
2043             vfitab           = _mm256_cvttpd_epi32(rt);
2044             vfeps            = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
2045             vfitab           = _mm_slli_epi32(vfitab,3);
2046
2047             /* EWALD ELECTROSTATICS */
2048
2049             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2050             ewrt             = _mm256_mul_pd(r00,ewtabscale);
2051             ewitab           = _mm256_cvttpd_epi32(ewrt);
2052             eweps            = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
2053             gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
2054                                             ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
2055                                             &ewtabF,&ewtabFn);
2056             felec            = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
2057             felec            = _mm256_mul_pd(_mm256_mul_pd(qq00,rinv00),_mm256_sub_pd(rinvsq00,felec));
2058
2059             /* CUBIC SPLINE TABLE DISPERSION */
2060             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
2061             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
2062             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
2063             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
2064             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
2065             Heps             = _mm256_mul_pd(vfeps,H);
2066             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
2067             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
2068             fvdw6            = _mm256_mul_pd(c6_00,FF);
2069
2070             /* CUBIC SPLINE TABLE REPULSION */
2071             vfitab           = _mm_add_epi32(vfitab,ifour);
2072             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
2073             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
2074             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
2075             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
2076             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
2077             Heps             = _mm256_mul_pd(vfeps,H);
2078             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
2079             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
2080             fvdw12           = _mm256_mul_pd(c12_00,FF);
2081             fvdw             = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
2082
2083             fscal            = _mm256_add_pd(felec,fvdw);
2084
2085             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
2086
2087             /* Calculate temporary vectorial force */
2088             tx               = _mm256_mul_pd(fscal,dx00);
2089             ty               = _mm256_mul_pd(fscal,dy00);
2090             tz               = _mm256_mul_pd(fscal,dz00);
2091
2092             /* Update vectorial force */
2093             fix0             = _mm256_add_pd(fix0,tx);
2094             fiy0             = _mm256_add_pd(fiy0,ty);
2095             fiz0             = _mm256_add_pd(fiz0,tz);
2096
2097             fjx0             = _mm256_add_pd(fjx0,tx);
2098             fjy0             = _mm256_add_pd(fjy0,ty);
2099             fjz0             = _mm256_add_pd(fjz0,tz);
2100
2101             /**************************
2102              * CALCULATE INTERACTIONS *
2103              **************************/
2104
2105             r01              = _mm256_mul_pd(rsq01,rinv01);
2106             r01              = _mm256_andnot_pd(dummy_mask,r01);
2107
2108             /* EWALD ELECTROSTATICS */
2109
2110             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2111             ewrt             = _mm256_mul_pd(r01,ewtabscale);
2112             ewitab           = _mm256_cvttpd_epi32(ewrt);
2113             eweps            = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
2114             gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
2115                                             ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
2116                                             &ewtabF,&ewtabFn);
2117             felec            = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
2118             felec            = _mm256_mul_pd(_mm256_mul_pd(qq01,rinv01),_mm256_sub_pd(rinvsq01,felec));
2119
2120             fscal            = felec;
2121
2122             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
2123
2124             /* Calculate temporary vectorial force */
2125             tx               = _mm256_mul_pd(fscal,dx01);
2126             ty               = _mm256_mul_pd(fscal,dy01);
2127             tz               = _mm256_mul_pd(fscal,dz01);
2128
2129             /* Update vectorial force */
2130             fix0             = _mm256_add_pd(fix0,tx);
2131             fiy0             = _mm256_add_pd(fiy0,ty);
2132             fiz0             = _mm256_add_pd(fiz0,tz);
2133
2134             fjx1             = _mm256_add_pd(fjx1,tx);
2135             fjy1             = _mm256_add_pd(fjy1,ty);
2136             fjz1             = _mm256_add_pd(fjz1,tz);
2137
2138             /**************************
2139              * CALCULATE INTERACTIONS *
2140              **************************/
2141
2142             r02              = _mm256_mul_pd(rsq02,rinv02);
2143             r02              = _mm256_andnot_pd(dummy_mask,r02);
2144
2145             /* EWALD ELECTROSTATICS */
2146
2147             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2148             ewrt             = _mm256_mul_pd(r02,ewtabscale);
2149             ewitab           = _mm256_cvttpd_epi32(ewrt);
2150             eweps            = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
2151             gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
2152                                             ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
2153                                             &ewtabF,&ewtabFn);
2154             felec            = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
2155             felec            = _mm256_mul_pd(_mm256_mul_pd(qq02,rinv02),_mm256_sub_pd(rinvsq02,felec));
2156
2157             fscal            = felec;
2158
2159             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
2160
2161             /* Calculate temporary vectorial force */
2162             tx               = _mm256_mul_pd(fscal,dx02);
2163             ty               = _mm256_mul_pd(fscal,dy02);
2164             tz               = _mm256_mul_pd(fscal,dz02);
2165
2166             /* Update vectorial force */
2167             fix0             = _mm256_add_pd(fix0,tx);
2168             fiy0             = _mm256_add_pd(fiy0,ty);
2169             fiz0             = _mm256_add_pd(fiz0,tz);
2170
2171             fjx2             = _mm256_add_pd(fjx2,tx);
2172             fjy2             = _mm256_add_pd(fjy2,ty);
2173             fjz2             = _mm256_add_pd(fjz2,tz);
2174
2175             /**************************
2176              * CALCULATE INTERACTIONS *
2177              **************************/
2178
2179             r10              = _mm256_mul_pd(rsq10,rinv10);
2180             r10              = _mm256_andnot_pd(dummy_mask,r10);
2181
2182             /* EWALD ELECTROSTATICS */
2183
2184             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2185             ewrt             = _mm256_mul_pd(r10,ewtabscale);
2186             ewitab           = _mm256_cvttpd_epi32(ewrt);
2187             eweps            = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
2188             gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
2189                                             ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
2190                                             &ewtabF,&ewtabFn);
2191             felec            = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
2192             felec            = _mm256_mul_pd(_mm256_mul_pd(qq10,rinv10),_mm256_sub_pd(rinvsq10,felec));
2193
2194             fscal            = felec;
2195
2196             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
2197
2198             /* Calculate temporary vectorial force */
2199             tx               = _mm256_mul_pd(fscal,dx10);
2200             ty               = _mm256_mul_pd(fscal,dy10);
2201             tz               = _mm256_mul_pd(fscal,dz10);
2202
2203             /* Update vectorial force */
2204             fix1             = _mm256_add_pd(fix1,tx);
2205             fiy1             = _mm256_add_pd(fiy1,ty);
2206             fiz1             = _mm256_add_pd(fiz1,tz);
2207
2208             fjx0             = _mm256_add_pd(fjx0,tx);
2209             fjy0             = _mm256_add_pd(fjy0,ty);
2210             fjz0             = _mm256_add_pd(fjz0,tz);
2211
2212             /**************************
2213              * CALCULATE INTERACTIONS *
2214              **************************/
2215
2216             r11              = _mm256_mul_pd(rsq11,rinv11);
2217             r11              = _mm256_andnot_pd(dummy_mask,r11);
2218
2219             /* EWALD ELECTROSTATICS */
2220
2221             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2222             ewrt             = _mm256_mul_pd(r11,ewtabscale);
2223             ewitab           = _mm256_cvttpd_epi32(ewrt);
2224             eweps            = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
2225             gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
2226                                             ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
2227                                             &ewtabF,&ewtabFn);
2228             felec            = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
2229             felec            = _mm256_mul_pd(_mm256_mul_pd(qq11,rinv11),_mm256_sub_pd(rinvsq11,felec));
2230
2231             fscal            = felec;
2232
2233             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
2234
2235             /* Calculate temporary vectorial force */
2236             tx               = _mm256_mul_pd(fscal,dx11);
2237             ty               = _mm256_mul_pd(fscal,dy11);
2238             tz               = _mm256_mul_pd(fscal,dz11);
2239
2240             /* Update vectorial force */
2241             fix1             = _mm256_add_pd(fix1,tx);
2242             fiy1             = _mm256_add_pd(fiy1,ty);
2243             fiz1             = _mm256_add_pd(fiz1,tz);
2244
2245             fjx1             = _mm256_add_pd(fjx1,tx);
2246             fjy1             = _mm256_add_pd(fjy1,ty);
2247             fjz1             = _mm256_add_pd(fjz1,tz);
2248
2249             /**************************
2250              * CALCULATE INTERACTIONS *
2251              **************************/
2252
2253             r12              = _mm256_mul_pd(rsq12,rinv12);
2254             r12              = _mm256_andnot_pd(dummy_mask,r12);
2255
2256             /* EWALD ELECTROSTATICS */
2257
2258             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2259             ewrt             = _mm256_mul_pd(r12,ewtabscale);
2260             ewitab           = _mm256_cvttpd_epi32(ewrt);
2261             eweps            = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
2262             gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
2263                                             ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
2264                                             &ewtabF,&ewtabFn);
2265             felec            = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
2266             felec            = _mm256_mul_pd(_mm256_mul_pd(qq12,rinv12),_mm256_sub_pd(rinvsq12,felec));
2267
2268             fscal            = felec;
2269
2270             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
2271
2272             /* Calculate temporary vectorial force */
2273             tx               = _mm256_mul_pd(fscal,dx12);
2274             ty               = _mm256_mul_pd(fscal,dy12);
2275             tz               = _mm256_mul_pd(fscal,dz12);
2276
2277             /* Update vectorial force */
2278             fix1             = _mm256_add_pd(fix1,tx);
2279             fiy1             = _mm256_add_pd(fiy1,ty);
2280             fiz1             = _mm256_add_pd(fiz1,tz);
2281
2282             fjx2             = _mm256_add_pd(fjx2,tx);
2283             fjy2             = _mm256_add_pd(fjy2,ty);
2284             fjz2             = _mm256_add_pd(fjz2,tz);
2285
2286             /**************************
2287              * CALCULATE INTERACTIONS *
2288              **************************/
2289
2290             r20              = _mm256_mul_pd(rsq20,rinv20);
2291             r20              = _mm256_andnot_pd(dummy_mask,r20);
2292
2293             /* EWALD ELECTROSTATICS */
2294
2295             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2296             ewrt             = _mm256_mul_pd(r20,ewtabscale);
2297             ewitab           = _mm256_cvttpd_epi32(ewrt);
2298             eweps            = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
2299             gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
2300                                             ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
2301                                             &ewtabF,&ewtabFn);
2302             felec            = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
2303             felec            = _mm256_mul_pd(_mm256_mul_pd(qq20,rinv20),_mm256_sub_pd(rinvsq20,felec));
2304
2305             fscal            = felec;
2306
2307             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
2308
2309             /* Calculate temporary vectorial force */
2310             tx               = _mm256_mul_pd(fscal,dx20);
2311             ty               = _mm256_mul_pd(fscal,dy20);
2312             tz               = _mm256_mul_pd(fscal,dz20);
2313
2314             /* Update vectorial force */
2315             fix2             = _mm256_add_pd(fix2,tx);
2316             fiy2             = _mm256_add_pd(fiy2,ty);
2317             fiz2             = _mm256_add_pd(fiz2,tz);
2318
2319             fjx0             = _mm256_add_pd(fjx0,tx);
2320             fjy0             = _mm256_add_pd(fjy0,ty);
2321             fjz0             = _mm256_add_pd(fjz0,tz);
2322
2323             /**************************
2324              * CALCULATE INTERACTIONS *
2325              **************************/
2326
2327             r21              = _mm256_mul_pd(rsq21,rinv21);
2328             r21              = _mm256_andnot_pd(dummy_mask,r21);
2329
2330             /* EWALD ELECTROSTATICS */
2331
2332             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2333             ewrt             = _mm256_mul_pd(r21,ewtabscale);
2334             ewitab           = _mm256_cvttpd_epi32(ewrt);
2335             eweps            = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
2336             gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
2337                                             ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
2338                                             &ewtabF,&ewtabFn);
2339             felec            = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
2340             felec            = _mm256_mul_pd(_mm256_mul_pd(qq21,rinv21),_mm256_sub_pd(rinvsq21,felec));
2341
2342             fscal            = felec;
2343
2344             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
2345
2346             /* Calculate temporary vectorial force */
2347             tx               = _mm256_mul_pd(fscal,dx21);
2348             ty               = _mm256_mul_pd(fscal,dy21);
2349             tz               = _mm256_mul_pd(fscal,dz21);
2350
2351             /* Update vectorial force */
2352             fix2             = _mm256_add_pd(fix2,tx);
2353             fiy2             = _mm256_add_pd(fiy2,ty);
2354             fiz2             = _mm256_add_pd(fiz2,tz);
2355
2356             fjx1             = _mm256_add_pd(fjx1,tx);
2357             fjy1             = _mm256_add_pd(fjy1,ty);
2358             fjz1             = _mm256_add_pd(fjz1,tz);
2359
2360             /**************************
2361              * CALCULATE INTERACTIONS *
2362              **************************/
2363
2364             r22              = _mm256_mul_pd(rsq22,rinv22);
2365             r22              = _mm256_andnot_pd(dummy_mask,r22);
2366
2367             /* EWALD ELECTROSTATICS */
2368
2369             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2370             ewrt             = _mm256_mul_pd(r22,ewtabscale);
2371             ewitab           = _mm256_cvttpd_epi32(ewrt);
2372             eweps            = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
2373             gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
2374                                             ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
2375                                             &ewtabF,&ewtabFn);
2376             felec            = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
2377             felec            = _mm256_mul_pd(_mm256_mul_pd(qq22,rinv22),_mm256_sub_pd(rinvsq22,felec));
2378
2379             fscal            = felec;
2380
2381             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
2382
2383             /* Calculate temporary vectorial force */
2384             tx               = _mm256_mul_pd(fscal,dx22);
2385             ty               = _mm256_mul_pd(fscal,dy22);
2386             tz               = _mm256_mul_pd(fscal,dz22);
2387
2388             /* Update vectorial force */
2389             fix2             = _mm256_add_pd(fix2,tx);
2390             fiy2             = _mm256_add_pd(fiy2,ty);
2391             fiz2             = _mm256_add_pd(fiz2,tz);
2392
2393             fjx2             = _mm256_add_pd(fjx2,tx);
2394             fjy2             = _mm256_add_pd(fjy2,ty);
2395             fjz2             = _mm256_add_pd(fjz2,tz);
2396
2397             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
2398             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
2399             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
2400             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
2401
2402             gmx_mm256_decrement_3rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
2403                                                       fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
2404
2405             /* Inner loop uses 359 flops */
2406         }
2407
2408         /* End of innermost loop */
2409
2410         gmx_mm256_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
2411                                                  f+i_coord_offset,fshift+i_shift_offset);
2412
2413         /* Increment number of inner iterations */
2414         inneriter                  += j_index_end - j_index_start;
2415
2416         /* Outer loop uses 18 flops */
2417     }
2418
2419     /* Increment number of outer iterations */
2420     outeriter        += nri;
2421
2422     /* Update outer/inner flops */
2423
2424     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*18 + inneriter*359);
2425 }