src/gromacs/gmxlib/nonbonded/nb_kernel_avx_256_double/nb_kernel_ElecCSTab_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, 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/legacyheaders/types/simple.h"
  46 #include "gromacs/math/vec.h"
  47 #include "gromacs/legacyheaders/nrnb.h"
  48
  49 #include "gromacs/simd/math_x86_avx_256_double.h"
  50 #include "kernelutil_x86_avx_256_double.h"
  51
  52 /*
  53  * Gromacs nonbonded kernel:   nb_kernel_ElecCSTab_VdwCSTab_GeomW3W3_VF_avx_256_double
  54  * Electrostatics interaction: CubicSplineTable
  55  * VdW interaction:            CubicSplineTable
  56  * Geometry:                   Water3-Water3
  57  * Calculate force/pot:        PotentialAndForce
  58  */
  59 void
  60 nb_kernel_ElecCSTab_VdwCSTab_GeomW3W3_VF_avx_256_double
  61                     (t_nblist                    * gmx_restrict       nlist,
  62                      rvec                        * gmx_restrict          xx,
  63                      rvec                        * gmx_restrict          ff,
  64                      t_forcerec                  * gmx_restrict          fr,
  65                      t_mdatoms                   * gmx_restrict     mdatoms,
  66                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  67                      t_nrnb                      * gmx_restrict        nrnb)
  68 {
  69     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  70      * just 0 for non-waters.
  71      * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
  72      * jnr indices corresponding to data put in the four positions in the SIMD register.
  73      */
  74     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  75     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  76     int              jnrA,jnrB,jnrC,jnrD;
  77     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
  78     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
  79     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  80     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  81     real             rcutoff_scalar;
  82     real             *shiftvec,*fshift,*x,*f;
  83     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
  84     real             scratch[4*DIM];
  85     __m256d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  86     real *           vdwioffsetptr0;
  87     __m256d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  88     real *           vdwioffsetptr1;
  89     __m256d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  90     real *           vdwioffsetptr2;
  91     __m256d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  92     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
  93     __m256d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  94     int              vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
  95     __m256d          jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  96     int              vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
  97     __m256d          jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  98     __m256d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  99     __m256d          dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
 100     __m256d          dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
 101     __m256d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 102     __m256d          dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
 103     __m256d          dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
 104     __m256d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 105     __m256d          dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
 106     __m256d          dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
 107     __m256d          velec,felec,velecsum,facel,crf,krf,krf2;
 108     real             *charge;
 109     int              nvdwtype;
 110     __m256d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 111     int              *vdwtype;
 112     real             *vdwparam;
 113     __m256d          one_sixth   = _mm256_set1_pd(1.0/6.0);
 114     __m256d          one_twelfth = _mm256_set1_pd(1.0/12.0);
 115     __m128i          vfitab;
 116     __m128i          ifour       = _mm_set1_epi32(4);
 117     __m256d          rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
 118     real             *vftab;
 119     __m256d          dummy_mask,cutoff_mask;
 120     __m128           tmpmask0,tmpmask1;
 121     __m256d          signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
 122     __m256d          one     = _mm256_set1_pd(1.0);
 123     __m256d          two     = _mm256_set1_pd(2.0);
 124     x                = xx[0];
 125     f                = ff[0];
 126
 127     nri              = nlist->nri;
 128     iinr             = nlist->iinr;
 129     jindex           = nlist->jindex;
 130     jjnr             = nlist->jjnr;
 131     shiftidx         = nlist->shift;
 132     gid              = nlist->gid;
 133     shiftvec         = fr->shift_vec[0];
 134     fshift           = fr->fshift[0];
 135     facel            = _mm256_set1_pd(fr->epsfac);
 136     charge           = mdatoms->chargeA;
 137     nvdwtype         = fr->ntype;
 138     vdwparam         = fr->nbfp;
 139     vdwtype          = mdatoms->typeA;
 140
 141     vftab            = kernel_data->table_elec_vdw->data;
 142     vftabscale       = _mm256_set1_pd(kernel_data->table_elec_vdw->scale);
 143
 144     /* Setup water-specific parameters */
 145     inr              = nlist->iinr[0];
 146     iq0              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
 147     iq1              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
 148     iq2              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
 149     vdwioffsetptr0   = vdwparam+2*nvdwtype*vdwtype[inr+0];
 150
 151     jq0              = _mm256_set1_pd(charge[inr+0]);
 152     jq1              = _mm256_set1_pd(charge[inr+1]);
 153     jq2              = _mm256_set1_pd(charge[inr+2]);
 154     vdwjidx0A        = 2*vdwtype[inr+0];
 155     qq00             = _mm256_mul_pd(iq0,jq0);
 156     c6_00            = _mm256_set1_pd(vdwioffsetptr0[vdwjidx0A]);
 157     c12_00           = _mm256_set1_pd(vdwioffsetptr0[vdwjidx0A+1]);
 158     qq01             = _mm256_mul_pd(iq0,jq1);
 159     qq02             = _mm256_mul_pd(iq0,jq2);
 160     qq10             = _mm256_mul_pd(iq1,jq0);
 161     qq11             = _mm256_mul_pd(iq1,jq1);
 162     qq12             = _mm256_mul_pd(iq1,jq2);
 163     qq20             = _mm256_mul_pd(iq2,jq0);
 164     qq21             = _mm256_mul_pd(iq2,jq1);
 165     qq22             = _mm256_mul_pd(iq2,jq2);
 166
 167     /* Avoid stupid compiler warnings */
 168     jnrA = jnrB = jnrC = jnrD = 0;
 169     j_coord_offsetA = 0;
 170     j_coord_offsetB = 0;
 171     j_coord_offsetC = 0;
 172     j_coord_offsetD = 0;
 173
 174     outeriter        = 0;
 175     inneriter        = 0;
 176
 177     for(iidx=0;iidx<4*DIM;iidx++)
 178     {
 179         scratch[iidx] = 0.0;
 180     }
 181
 182     /* Start outer loop over neighborlists */
 183     for(iidx=0; iidx<nri; iidx++)
 184     {
 185         /* Load shift vector for this list */
 186         i_shift_offset   = DIM*shiftidx[iidx];
 187
 188         /* Load limits for loop over neighbors */
 189         j_index_start    = jindex[iidx];
 190         j_index_end      = jindex[iidx+1];
 191
 192         /* Get outer coordinate index */
 193         inr              = iinr[iidx];
 194         i_coord_offset   = DIM*inr;
 195
 196         /* Load i particle coords and add shift vector */
 197         gmx_mm256_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
 198                                                     &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 199
 200         fix0             = _mm256_setzero_pd();
 201         fiy0             = _mm256_setzero_pd();
 202         fiz0             = _mm256_setzero_pd();
 203         fix1             = _mm256_setzero_pd();
 204         fiy1             = _mm256_setzero_pd();
 205         fiz1             = _mm256_setzero_pd();
 206         fix2             = _mm256_setzero_pd();
 207         fiy2             = _mm256_setzero_pd();
 208         fiz2             = _mm256_setzero_pd();
 209
 210         /* Reset potential sums */
 211         velecsum         = _mm256_setzero_pd();
 212         vvdwsum          = _mm256_setzero_pd();
 213
 214         /* Start inner kernel loop */
 215         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 216         {
 217
 218             /* Get j neighbor index, and coordinate index */
 219             jnrA             = jjnr[jidx];
 220             jnrB             = jjnr[jidx+1];
 221             jnrC             = jjnr[jidx+2];
 222             jnrD             = jjnr[jidx+3];
 223             j_coord_offsetA  = DIM*jnrA;
 224             j_coord_offsetB  = DIM*jnrB;
 225             j_coord_offsetC  = DIM*jnrC;
 226             j_coord_offsetD  = DIM*jnrD;
 227
 228             /* load j atom coordinates */
 229             gmx_mm256_load_3rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 230                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 231                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
 232
 233             /* Calculate displacement vector */
 234             dx00             = _mm256_sub_pd(ix0,jx0);
 235             dy00             = _mm256_sub_pd(iy0,jy0);
 236             dz00             = _mm256_sub_pd(iz0,jz0);
 237             dx01             = _mm256_sub_pd(ix0,jx1);
 238             dy01             = _mm256_sub_pd(iy0,jy1);
 239             dz01             = _mm256_sub_pd(iz0,jz1);
 240             dx02             = _mm256_sub_pd(ix0,jx2);
 241             dy02             = _mm256_sub_pd(iy0,jy2);
 242             dz02             = _mm256_sub_pd(iz0,jz2);
 243             dx10             = _mm256_sub_pd(ix1,jx0);
 244             dy10             = _mm256_sub_pd(iy1,jy0);
 245             dz10             = _mm256_sub_pd(iz1,jz0);
 246             dx11             = _mm256_sub_pd(ix1,jx1);
 247             dy11             = _mm256_sub_pd(iy1,jy1);
 248             dz11             = _mm256_sub_pd(iz1,jz1);
 249             dx12             = _mm256_sub_pd(ix1,jx2);
 250             dy12             = _mm256_sub_pd(iy1,jy2);
 251             dz12             = _mm256_sub_pd(iz1,jz2);
 252             dx20             = _mm256_sub_pd(ix2,jx0);
 253             dy20             = _mm256_sub_pd(iy2,jy0);
 254             dz20             = _mm256_sub_pd(iz2,jz0);
 255             dx21             = _mm256_sub_pd(ix2,jx1);
 256             dy21             = _mm256_sub_pd(iy2,jy1);
 257             dz21             = _mm256_sub_pd(iz2,jz1);
 258             dx22             = _mm256_sub_pd(ix2,jx2);
 259             dy22             = _mm256_sub_pd(iy2,jy2);
 260             dz22             = _mm256_sub_pd(iz2,jz2);
 261
 262             /* Calculate squared distance and things based on it */
 263             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
 264             rsq01            = gmx_mm256_calc_rsq_pd(dx01,dy01,dz01);
 265             rsq02            = gmx_mm256_calc_rsq_pd(dx02,dy02,dz02);
 266             rsq10            = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
 267             rsq11            = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
 268             rsq12            = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
 269             rsq20            = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
 270             rsq21            = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
 271             rsq22            = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
 272
 273             rinv00           = gmx_mm256_invsqrt_pd(rsq00);
 274             rinv01           = gmx_mm256_invsqrt_pd(rsq01);
 275             rinv02           = gmx_mm256_invsqrt_pd(rsq02);
 276             rinv10           = gmx_mm256_invsqrt_pd(rsq10);
 277             rinv11           = gmx_mm256_invsqrt_pd(rsq11);
 278             rinv12           = gmx_mm256_invsqrt_pd(rsq12);
 279             rinv20           = gmx_mm256_invsqrt_pd(rsq20);
 280             rinv21           = gmx_mm256_invsqrt_pd(rsq21);
 281             rinv22           = gmx_mm256_invsqrt_pd(rsq22);
 282
 283             fjx0             = _mm256_setzero_pd();
 284             fjy0             = _mm256_setzero_pd();
 285             fjz0             = _mm256_setzero_pd();
 286             fjx1             = _mm256_setzero_pd();
 287             fjy1             = _mm256_setzero_pd();
 288             fjz1             = _mm256_setzero_pd();
 289             fjx2             = _mm256_setzero_pd();
 290             fjy2             = _mm256_setzero_pd();
 291             fjz2             = _mm256_setzero_pd();
 292
 293             /**************************
 294              * CALCULATE INTERACTIONS *
 295              **************************/
 296
 297             r00              = _mm256_mul_pd(rsq00,rinv00);
 298
 299             /* Calculate table index by multiplying r with table scale and truncate to integer */
 300             rt               = _mm256_mul_pd(r00,vftabscale);
 301             vfitab           = _mm256_cvttpd_epi32(rt);
 302             vfeps            = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
 303             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
 304
 305             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 306             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 307             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 308             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
 309             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
 310             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
 311             Heps             = _mm256_mul_pd(vfeps,H);
 312             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
 313             VV               = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
 314             velec            = _mm256_mul_pd(qq00,VV);
 315             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
 316             felec            = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq00,FF),_mm256_mul_pd(vftabscale,rinv00)));
 317
 318             /* CUBIC SPLINE TABLE DISPERSION */
 319             vfitab           = _mm_add_epi32(vfitab,ifour);
 320             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 321             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 322             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
 323             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
 324             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
 325             Heps             = _mm256_mul_pd(vfeps,H);
 326             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
 327             VV               = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
 328             vvdw6            = _mm256_mul_pd(c6_00,VV);
 329             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
 330             fvdw6            = _mm256_mul_pd(c6_00,FF);
 331
 332             /* CUBIC SPLINE TABLE REPULSION */
 333             vfitab           = _mm_add_epi32(vfitab,ifour);
 334             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 335             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 336             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
 337             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
 338             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
 339             Heps             = _mm256_mul_pd(vfeps,H);
 340             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
 341             VV               = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
 342             vvdw12           = _mm256_mul_pd(c12_00,VV);
 343             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
 344             fvdw12           = _mm256_mul_pd(c12_00,FF);
 345             vvdw             = _mm256_add_pd(vvdw12,vvdw6);
 346             fvdw             = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
 347
 348             /* Update potential sum for this i atom from the interaction with this j atom. */
 349             velecsum         = _mm256_add_pd(velecsum,velec);
 350             vvdwsum          = _mm256_add_pd(vvdwsum,vvdw);
 351
 352             fscal            = _mm256_add_pd(felec,fvdw);
 353
 354             /* Calculate temporary vectorial force */
 355             tx               = _mm256_mul_pd(fscal,dx00);
 356             ty               = _mm256_mul_pd(fscal,dy00);
 357             tz               = _mm256_mul_pd(fscal,dz00);
 358
 359             /* Update vectorial force */
 360             fix0             = _mm256_add_pd(fix0,tx);
 361             fiy0             = _mm256_add_pd(fiy0,ty);
 362             fiz0             = _mm256_add_pd(fiz0,tz);
 363
 364             fjx0             = _mm256_add_pd(fjx0,tx);
 365             fjy0             = _mm256_add_pd(fjy0,ty);
 366             fjz0             = _mm256_add_pd(fjz0,tz);
 367
 368             /**************************
 369              * CALCULATE INTERACTIONS *
 370              **************************/
 371
 372             r01              = _mm256_mul_pd(rsq01,rinv01);
 373
 374             /* Calculate table index by multiplying r with table scale and truncate to integer */
 375             rt               = _mm256_mul_pd(r01,vftabscale);
 376             vfitab           = _mm256_cvttpd_epi32(rt);
 377             vfeps            = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
 378             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
 379
 380             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 381             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 382             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 383             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
 384             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
 385             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
 386             Heps             = _mm256_mul_pd(vfeps,H);
 387             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
 388             VV               = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
 389             velec            = _mm256_mul_pd(qq01,VV);
 390             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
 391             felec            = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq01,FF),_mm256_mul_pd(vftabscale,rinv01)));
 392
 393             /* Update potential sum for this i atom from the interaction with this j atom. */
 394             velecsum         = _mm256_add_pd(velecsum,velec);
 395
 396             fscal            = felec;
 397
 398             /* Calculate temporary vectorial force */
 399             tx               = _mm256_mul_pd(fscal,dx01);
 400             ty               = _mm256_mul_pd(fscal,dy01);
 401             tz               = _mm256_mul_pd(fscal,dz01);
 402
 403             /* Update vectorial force */
 404             fix0             = _mm256_add_pd(fix0,tx);
 405             fiy0             = _mm256_add_pd(fiy0,ty);
 406             fiz0             = _mm256_add_pd(fiz0,tz);
 407
 408             fjx1             = _mm256_add_pd(fjx1,tx);
 409             fjy1             = _mm256_add_pd(fjy1,ty);
 410             fjz1             = _mm256_add_pd(fjz1,tz);
 411
 412             /**************************
 413              * CALCULATE INTERACTIONS *
 414              **************************/
 415
 416             r02              = _mm256_mul_pd(rsq02,rinv02);
 417
 418             /* Calculate table index by multiplying r with table scale and truncate to integer */
 419             rt               = _mm256_mul_pd(r02,vftabscale);
 420             vfitab           = _mm256_cvttpd_epi32(rt);
 421             vfeps            = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
 422             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
 423
 424             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 425             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 426             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 427             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
 428             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
 429             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
 430             Heps             = _mm256_mul_pd(vfeps,H);
 431             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
 432             VV               = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
 433             velec            = _mm256_mul_pd(qq02,VV);
 434             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
 435             felec            = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq02,FF),_mm256_mul_pd(vftabscale,rinv02)));
 436
 437             /* Update potential sum for this i atom from the interaction with this j atom. */
 438             velecsum         = _mm256_add_pd(velecsum,velec);
 439
 440             fscal            = felec;
 441
 442             /* Calculate temporary vectorial force */
 443             tx               = _mm256_mul_pd(fscal,dx02);
 444             ty               = _mm256_mul_pd(fscal,dy02);
 445             tz               = _mm256_mul_pd(fscal,dz02);
 446
 447             /* Update vectorial force */
 448             fix0             = _mm256_add_pd(fix0,tx);
 449             fiy0             = _mm256_add_pd(fiy0,ty);
 450             fiz0             = _mm256_add_pd(fiz0,tz);
 451
 452             fjx2             = _mm256_add_pd(fjx2,tx);
 453             fjy2             = _mm256_add_pd(fjy2,ty);
 454             fjz2             = _mm256_add_pd(fjz2,tz);
 455
 456             /**************************
 457              * CALCULATE INTERACTIONS *
 458              **************************/
 459
 460             r10              = _mm256_mul_pd(rsq10,rinv10);
 461
 462             /* Calculate table index by multiplying r with table scale and truncate to integer */
 463             rt               = _mm256_mul_pd(r10,vftabscale);
 464             vfitab           = _mm256_cvttpd_epi32(rt);
 465             vfeps            = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
 466             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
 467
 468             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 469             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 470             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 471             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
 472             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
 473             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
 474             Heps             = _mm256_mul_pd(vfeps,H);
 475             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
 476             VV               = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
 477             velec            = _mm256_mul_pd(qq10,VV);
 478             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
 479             felec            = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq10,FF),_mm256_mul_pd(vftabscale,rinv10)));
 480
 481             /* Update potential sum for this i atom from the interaction with this j atom. */
 482             velecsum         = _mm256_add_pd(velecsum,velec);
 483
 484             fscal            = felec;
 485
 486             /* Calculate temporary vectorial force */
 487             tx               = _mm256_mul_pd(fscal,dx10);
 488             ty               = _mm256_mul_pd(fscal,dy10);
 489             tz               = _mm256_mul_pd(fscal,dz10);
 490
 491             /* Update vectorial force */
 492             fix1             = _mm256_add_pd(fix1,tx);
 493             fiy1             = _mm256_add_pd(fiy1,ty);
 494             fiz1             = _mm256_add_pd(fiz1,tz);
 495
 496             fjx0             = _mm256_add_pd(fjx0,tx);
 497             fjy0             = _mm256_add_pd(fjy0,ty);
 498             fjz0             = _mm256_add_pd(fjz0,tz);
 499
 500             /**************************
 501              * CALCULATE INTERACTIONS *
 502              **************************/
 503
 504             r11              = _mm256_mul_pd(rsq11,rinv11);
 505
 506             /* Calculate table index by multiplying r with table scale and truncate to integer */
 507             rt               = _mm256_mul_pd(r11,vftabscale);
 508             vfitab           = _mm256_cvttpd_epi32(rt);
 509             vfeps            = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
 510             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
 511
 512             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 513             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 514             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 515             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
 516             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
 517             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
 518             Heps             = _mm256_mul_pd(vfeps,H);
 519             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
 520             VV               = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
 521             velec            = _mm256_mul_pd(qq11,VV);
 522             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
 523             felec            = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq11,FF),_mm256_mul_pd(vftabscale,rinv11)));
 524
 525             /* Update potential sum for this i atom from the interaction with this j atom. */
 526             velecsum         = _mm256_add_pd(velecsum,velec);
 527
 528             fscal            = felec;
 529
 530             /* Calculate temporary vectorial force */
 531             tx               = _mm256_mul_pd(fscal,dx11);
 532             ty               = _mm256_mul_pd(fscal,dy11);
 533             tz               = _mm256_mul_pd(fscal,dz11);
 534
 535             /* Update vectorial force */
 536             fix1             = _mm256_add_pd(fix1,tx);
 537             fiy1             = _mm256_add_pd(fiy1,ty);
 538             fiz1             = _mm256_add_pd(fiz1,tz);
 539
 540             fjx1             = _mm256_add_pd(fjx1,tx);
 541             fjy1             = _mm256_add_pd(fjy1,ty);
 542             fjz1             = _mm256_add_pd(fjz1,tz);
 543
 544             /**************************
 545              * CALCULATE INTERACTIONS *
 546              **************************/
 547
 548             r12              = _mm256_mul_pd(rsq12,rinv12);
 549
 550             /* Calculate table index by multiplying r with table scale and truncate to integer */
 551             rt               = _mm256_mul_pd(r12,vftabscale);
 552             vfitab           = _mm256_cvttpd_epi32(rt);
 553             vfeps            = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
 554             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
 555
 556             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 557             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 558             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 559             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
 560             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
 561             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
 562             Heps             = _mm256_mul_pd(vfeps,H);
 563             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
 564             VV               = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
 565             velec            = _mm256_mul_pd(qq12,VV);
 566             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
 567             felec            = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq12,FF),_mm256_mul_pd(vftabscale,rinv12)));
 568
 569             /* Update potential sum for this i atom from the interaction with this j atom. */
 570             velecsum         = _mm256_add_pd(velecsum,velec);
 571
 572             fscal            = felec;
 573
 574             /* Calculate temporary vectorial force */
 575             tx               = _mm256_mul_pd(fscal,dx12);
 576             ty               = _mm256_mul_pd(fscal,dy12);
 577             tz               = _mm256_mul_pd(fscal,dz12);
 578
 579             /* Update vectorial force */
 580             fix1             = _mm256_add_pd(fix1,tx);
 581             fiy1             = _mm256_add_pd(fiy1,ty);
 582             fiz1             = _mm256_add_pd(fiz1,tz);
 583
 584             fjx2             = _mm256_add_pd(fjx2,tx);
 585             fjy2             = _mm256_add_pd(fjy2,ty);
 586             fjz2             = _mm256_add_pd(fjz2,tz);
 587
 588             /**************************
 589              * CALCULATE INTERACTIONS *
 590              **************************/
 591
 592             r20              = _mm256_mul_pd(rsq20,rinv20);
 593
 594             /* Calculate table index by multiplying r with table scale and truncate to integer */
 595             rt               = _mm256_mul_pd(r20,vftabscale);
 596             vfitab           = _mm256_cvttpd_epi32(rt);
 597             vfeps            = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
 598             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
 599
 600             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 601             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 602             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 603             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
 604             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
 605             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
 606             Heps             = _mm256_mul_pd(vfeps,H);
 607             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
 608             VV               = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
 609             velec            = _mm256_mul_pd(qq20,VV);
 610             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
 611             felec            = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq20,FF),_mm256_mul_pd(vftabscale,rinv20)));
 612
 613             /* Update potential sum for this i atom from the interaction with this j atom. */
 614             velecsum         = _mm256_add_pd(velecsum,velec);
 615
 616             fscal            = felec;
 617
 618             /* Calculate temporary vectorial force */
 619             tx               = _mm256_mul_pd(fscal,dx20);
 620             ty               = _mm256_mul_pd(fscal,dy20);
 621             tz               = _mm256_mul_pd(fscal,dz20);
 622
 623             /* Update vectorial force */
 624             fix2             = _mm256_add_pd(fix2,tx);
 625             fiy2             = _mm256_add_pd(fiy2,ty);
 626             fiz2             = _mm256_add_pd(fiz2,tz);
 627
 628             fjx0             = _mm256_add_pd(fjx0,tx);
 629             fjy0             = _mm256_add_pd(fjy0,ty);
 630             fjz0             = _mm256_add_pd(fjz0,tz);
 631
 632             /**************************
 633              * CALCULATE INTERACTIONS *
 634              **************************/
 635
 636             r21              = _mm256_mul_pd(rsq21,rinv21);
 637
 638             /* Calculate table index by multiplying r with table scale and truncate to integer */
 639             rt               = _mm256_mul_pd(r21,vftabscale);
 640             vfitab           = _mm256_cvttpd_epi32(rt);
 641             vfeps            = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
 642             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
 643
 644             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 645             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 646             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 647             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
 648             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
 649             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
 650             Heps             = _mm256_mul_pd(vfeps,H);
 651             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
 652             VV               = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
 653             velec            = _mm256_mul_pd(qq21,VV);
 654             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
 655             felec            = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq21,FF),_mm256_mul_pd(vftabscale,rinv21)));
 656
 657             /* Update potential sum for this i atom from the interaction with this j atom. */
 658             velecsum         = _mm256_add_pd(velecsum,velec);
 659
 660             fscal            = felec;
 661
 662             /* Calculate temporary vectorial force */
 663             tx               = _mm256_mul_pd(fscal,dx21);
 664             ty               = _mm256_mul_pd(fscal,dy21);
 665             tz               = _mm256_mul_pd(fscal,dz21);
 666
 667             /* Update vectorial force */
 668             fix2             = _mm256_add_pd(fix2,tx);
 669             fiy2             = _mm256_add_pd(fiy2,ty);
 670             fiz2             = _mm256_add_pd(fiz2,tz);
 671
 672             fjx1             = _mm256_add_pd(fjx1,tx);
 673             fjy1             = _mm256_add_pd(fjy1,ty);
 674             fjz1             = _mm256_add_pd(fjz1,tz);
 675
 676             /**************************
 677              * CALCULATE INTERACTIONS *
 678              **************************/
 679
 680             r22              = _mm256_mul_pd(rsq22,rinv22);
 681
 682             /* Calculate table index by multiplying r with table scale and truncate to integer */
 683             rt               = _mm256_mul_pd(r22,vftabscale);
 684             vfitab           = _mm256_cvttpd_epi32(rt);
 685             vfeps            = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
 686             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
 687
 688             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 689             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 690             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 691             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
 692             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
 693             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
 694             Heps             = _mm256_mul_pd(vfeps,H);
 695             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
 696             VV               = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
 697             velec            = _mm256_mul_pd(qq22,VV);
 698             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
 699             felec            = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq22,FF),_mm256_mul_pd(vftabscale,rinv22)));
 700
 701             /* Update potential sum for this i atom from the interaction with this j atom. */
 702             velecsum         = _mm256_add_pd(velecsum,velec);
 703
 704             fscal            = felec;
 705
 706             /* Calculate temporary vectorial force */
 707             tx               = _mm256_mul_pd(fscal,dx22);
 708             ty               = _mm256_mul_pd(fscal,dy22);
 709             tz               = _mm256_mul_pd(fscal,dz22);
 710
 711             /* Update vectorial force */
 712             fix2             = _mm256_add_pd(fix2,tx);
 713             fiy2             = _mm256_add_pd(fiy2,ty);
 714             fiz2             = _mm256_add_pd(fiz2,tz);
 715
 716             fjx2             = _mm256_add_pd(fjx2,tx);
 717             fjy2             = _mm256_add_pd(fjy2,ty);
 718             fjz2             = _mm256_add_pd(fjz2,tz);
 719
 720             fjptrA             = f+j_coord_offsetA;
 721             fjptrB             = f+j_coord_offsetB;
 722             fjptrC             = f+j_coord_offsetC;
 723             fjptrD             = f+j_coord_offsetD;
 724
 725             gmx_mm256_decrement_3rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
 726                                                       fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
 727
 728             /* Inner loop uses 417 flops */
 729         }
 730
 731         if(jidx<j_index_end)
 732         {
 733
 734             /* Get j neighbor index, and coordinate index */
 735             jnrlistA         = jjnr[jidx];
 736             jnrlistB         = jjnr[jidx+1];
 737             jnrlistC         = jjnr[jidx+2];
 738             jnrlistD         = jjnr[jidx+3];
 739             /* Sign of each element will be negative for non-real atoms.
 740              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 741              * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
 742              */
 743             tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 744
 745             tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
 746             tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
 747             dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
 748
 749             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 750             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 751             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 752             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 753             j_coord_offsetA  = DIM*jnrA;
 754             j_coord_offsetB  = DIM*jnrB;
 755             j_coord_offsetC  = DIM*jnrC;
 756             j_coord_offsetD  = DIM*jnrD;
 757
 758             /* load j atom coordinates */
 759             gmx_mm256_load_3rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 760                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 761                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
 762
 763             /* Calculate displacement vector */
 764             dx00             = _mm256_sub_pd(ix0,jx0);
 765             dy00             = _mm256_sub_pd(iy0,jy0);
 766             dz00             = _mm256_sub_pd(iz0,jz0);
 767             dx01             = _mm256_sub_pd(ix0,jx1);
 768             dy01             = _mm256_sub_pd(iy0,jy1);
 769             dz01             = _mm256_sub_pd(iz0,jz1);
 770             dx02             = _mm256_sub_pd(ix0,jx2);
 771             dy02             = _mm256_sub_pd(iy0,jy2);
 772             dz02             = _mm256_sub_pd(iz0,jz2);
 773             dx10             = _mm256_sub_pd(ix1,jx0);
 774             dy10             = _mm256_sub_pd(iy1,jy0);
 775             dz10             = _mm256_sub_pd(iz1,jz0);
 776             dx11             = _mm256_sub_pd(ix1,jx1);
 777             dy11             = _mm256_sub_pd(iy1,jy1);
 778             dz11             = _mm256_sub_pd(iz1,jz1);
 779             dx12             = _mm256_sub_pd(ix1,jx2);
 780             dy12             = _mm256_sub_pd(iy1,jy2);
 781             dz12             = _mm256_sub_pd(iz1,jz2);
 782             dx20             = _mm256_sub_pd(ix2,jx0);
 783             dy20             = _mm256_sub_pd(iy2,jy0);
 784             dz20             = _mm256_sub_pd(iz2,jz0);
 785             dx21             = _mm256_sub_pd(ix2,jx1);
 786             dy21             = _mm256_sub_pd(iy2,jy1);
 787             dz21             = _mm256_sub_pd(iz2,jz1);
 788             dx22             = _mm256_sub_pd(ix2,jx2);
 789             dy22             = _mm256_sub_pd(iy2,jy2);
 790             dz22             = _mm256_sub_pd(iz2,jz2);
 791
 792             /* Calculate squared distance and things based on it */
 793             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
 794             rsq01            = gmx_mm256_calc_rsq_pd(dx01,dy01,dz01);
 795             rsq02            = gmx_mm256_calc_rsq_pd(dx02,dy02,dz02);
 796             rsq10            = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
 797             rsq11            = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
 798             rsq12            = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
 799             rsq20            = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
 800             rsq21            = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
 801             rsq22            = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
 802
 803             rinv00           = gmx_mm256_invsqrt_pd(rsq00);
 804             rinv01           = gmx_mm256_invsqrt_pd(rsq01);
 805             rinv02           = gmx_mm256_invsqrt_pd(rsq02);
 806             rinv10           = gmx_mm256_invsqrt_pd(rsq10);
 807             rinv11           = gmx_mm256_invsqrt_pd(rsq11);
 808             rinv12           = gmx_mm256_invsqrt_pd(rsq12);
 809             rinv20           = gmx_mm256_invsqrt_pd(rsq20);
 810             rinv21           = gmx_mm256_invsqrt_pd(rsq21);
 811             rinv22           = gmx_mm256_invsqrt_pd(rsq22);
 812
 813             fjx0             = _mm256_setzero_pd();
 814             fjy0             = _mm256_setzero_pd();
 815             fjz0             = _mm256_setzero_pd();
 816             fjx1             = _mm256_setzero_pd();
 817             fjy1             = _mm256_setzero_pd();
 818             fjz1             = _mm256_setzero_pd();
 819             fjx2             = _mm256_setzero_pd();
 820             fjy2             = _mm256_setzero_pd();
 821             fjz2             = _mm256_setzero_pd();
 822
 823             /**************************
 824              * CALCULATE INTERACTIONS *
 825              **************************/
 826
 827             r00              = _mm256_mul_pd(rsq00,rinv00);
 828             r00              = _mm256_andnot_pd(dummy_mask,r00);
 829
 830             /* Calculate table index by multiplying r with table scale and truncate to integer */
 831             rt               = _mm256_mul_pd(r00,vftabscale);
 832             vfitab           = _mm256_cvttpd_epi32(rt);
 833             vfeps            = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
 834             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
 835
 836             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 837             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 838             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 839             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
 840             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
 841             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
 842             Heps             = _mm256_mul_pd(vfeps,H);
 843             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
 844             VV               = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
 845             velec            = _mm256_mul_pd(qq00,VV);
 846             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
 847             felec            = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq00,FF),_mm256_mul_pd(vftabscale,rinv00)));
 848
 849             /* CUBIC SPLINE TABLE DISPERSION */
 850             vfitab           = _mm_add_epi32(vfitab,ifour);
 851             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 852             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 853             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
 854             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
 855             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
 856             Heps             = _mm256_mul_pd(vfeps,H);
 857             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
 858             VV               = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
 859             vvdw6            = _mm256_mul_pd(c6_00,VV);
 860             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
 861             fvdw6            = _mm256_mul_pd(c6_00,FF);
 862
 863             /* CUBIC SPLINE TABLE REPULSION */
 864             vfitab           = _mm_add_epi32(vfitab,ifour);
 865             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 866             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 867             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
 868             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
 869             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
 870             Heps             = _mm256_mul_pd(vfeps,H);
 871             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
 872             VV               = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
 873             vvdw12           = _mm256_mul_pd(c12_00,VV);
 874             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
 875             fvdw12           = _mm256_mul_pd(c12_00,FF);
 876             vvdw             = _mm256_add_pd(vvdw12,vvdw6);
 877             fvdw             = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
 878
 879             /* Update potential sum for this i atom from the interaction with this j atom. */
 880             velec            = _mm256_andnot_pd(dummy_mask,velec);
 881             velecsum         = _mm256_add_pd(velecsum,velec);
 882             vvdw             = _mm256_andnot_pd(dummy_mask,vvdw);
 883             vvdwsum          = _mm256_add_pd(vvdwsum,vvdw);
 884
 885             fscal            = _mm256_add_pd(felec,fvdw);
 886
 887             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 888
 889             /* Calculate temporary vectorial force */
 890             tx               = _mm256_mul_pd(fscal,dx00);
 891             ty               = _mm256_mul_pd(fscal,dy00);
 892             tz               = _mm256_mul_pd(fscal,dz00);
 893
 894             /* Update vectorial force */
 895             fix0             = _mm256_add_pd(fix0,tx);
 896             fiy0             = _mm256_add_pd(fiy0,ty);
 897             fiz0             = _mm256_add_pd(fiz0,tz);
 898
 899             fjx0             = _mm256_add_pd(fjx0,tx);
 900             fjy0             = _mm256_add_pd(fjy0,ty);
 901             fjz0             = _mm256_add_pd(fjz0,tz);
 902
 903             /**************************
 904              * CALCULATE INTERACTIONS *
 905              **************************/
 906
 907             r01              = _mm256_mul_pd(rsq01,rinv01);
 908             r01              = _mm256_andnot_pd(dummy_mask,r01);
 909
 910             /* Calculate table index by multiplying r with table scale and truncate to integer */
 911             rt               = _mm256_mul_pd(r01,vftabscale);
 912             vfitab           = _mm256_cvttpd_epi32(rt);
 913             vfeps            = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
 914             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
 915
 916             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 917             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 918             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 919             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
 920             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
 921             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
 922             Heps             = _mm256_mul_pd(vfeps,H);
 923             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
 924             VV               = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
 925             velec            = _mm256_mul_pd(qq01,VV);
 926             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
 927             felec            = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq01,FF),_mm256_mul_pd(vftabscale,rinv01)));
 928
 929             /* Update potential sum for this i atom from the interaction with this j atom. */
 930             velec            = _mm256_andnot_pd(dummy_mask,velec);
 931             velecsum         = _mm256_add_pd(velecsum,velec);
 932
 933             fscal            = felec;
 934
 935             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 936
 937             /* Calculate temporary vectorial force */
 938             tx               = _mm256_mul_pd(fscal,dx01);
 939             ty               = _mm256_mul_pd(fscal,dy01);
 940             tz               = _mm256_mul_pd(fscal,dz01);
 941
 942             /* Update vectorial force */
 943             fix0             = _mm256_add_pd(fix0,tx);
 944             fiy0             = _mm256_add_pd(fiy0,ty);
 945             fiz0             = _mm256_add_pd(fiz0,tz);
 946
 947             fjx1             = _mm256_add_pd(fjx1,tx);
 948             fjy1             = _mm256_add_pd(fjy1,ty);
 949             fjz1             = _mm256_add_pd(fjz1,tz);
 950
 951             /**************************
 952              * CALCULATE INTERACTIONS *
 953              **************************/
 954
 955             r02              = _mm256_mul_pd(rsq02,rinv02);
 956             r02              = _mm256_andnot_pd(dummy_mask,r02);
 957
 958             /* Calculate table index by multiplying r with table scale and truncate to integer */
 959             rt               = _mm256_mul_pd(r02,vftabscale);
 960             vfitab           = _mm256_cvttpd_epi32(rt);
 961             vfeps            = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
 962             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
 963
 964             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 965             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 966             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 967             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
 968             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
 969             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
 970             Heps             = _mm256_mul_pd(vfeps,H);
 971             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
 972             VV               = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
 973             velec            = _mm256_mul_pd(qq02,VV);
 974             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
 975             felec            = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq02,FF),_mm256_mul_pd(vftabscale,rinv02)));
 976
 977             /* Update potential sum for this i atom from the interaction with this j atom. */
 978             velec            = _mm256_andnot_pd(dummy_mask,velec);
 979             velecsum         = _mm256_add_pd(velecsum,velec);
 980
 981             fscal            = felec;
 982
 983             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 984
 985             /* Calculate temporary vectorial force */
 986             tx               = _mm256_mul_pd(fscal,dx02);
 987             ty               = _mm256_mul_pd(fscal,dy02);
 988             tz               = _mm256_mul_pd(fscal,dz02);
 989
 990             /* Update vectorial force */
 991             fix0             = _mm256_add_pd(fix0,tx);
 992             fiy0             = _mm256_add_pd(fiy0,ty);
 993             fiz0             = _mm256_add_pd(fiz0,tz);
 994
 995             fjx2             = _mm256_add_pd(fjx2,tx);
 996             fjy2             = _mm256_add_pd(fjy2,ty);
 997             fjz2             = _mm256_add_pd(fjz2,tz);
 998
 999             /**************************
1000              * CALCULATE INTERACTIONS *
1001              **************************/
1002
1003             r10              = _mm256_mul_pd(rsq10,rinv10);
1004             r10              = _mm256_andnot_pd(dummy_mask,r10);
1005
1006             /* Calculate table index by multiplying r with table scale and truncate to integer */
1007             rt               = _mm256_mul_pd(r10,vftabscale);
1008             vfitab           = _mm256_cvttpd_epi32(rt);
1009             vfeps            = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
1010             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1011
1012             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1013             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1014             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1015             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1016             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1017             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1018             Heps             = _mm256_mul_pd(vfeps,H);
1019             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1020             VV               = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
1021             velec            = _mm256_mul_pd(qq10,VV);
1022             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1023             felec            = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq10,FF),_mm256_mul_pd(vftabscale,rinv10)));
1024
1025             /* Update potential sum for this i atom from the interaction with this j atom. */
1026             velec            = _mm256_andnot_pd(dummy_mask,velec);
1027             velecsum         = _mm256_add_pd(velecsum,velec);
1028
1029             fscal            = felec;
1030
1031             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
1032
1033             /* Calculate temporary vectorial force */
1034             tx               = _mm256_mul_pd(fscal,dx10);
1035             ty               = _mm256_mul_pd(fscal,dy10);
1036             tz               = _mm256_mul_pd(fscal,dz10);
1037
1038             /* Update vectorial force */
1039             fix1             = _mm256_add_pd(fix1,tx);
1040             fiy1             = _mm256_add_pd(fiy1,ty);
1041             fiz1             = _mm256_add_pd(fiz1,tz);
1042
1043             fjx0             = _mm256_add_pd(fjx0,tx);
1044             fjy0             = _mm256_add_pd(fjy0,ty);
1045             fjz0             = _mm256_add_pd(fjz0,tz);
1046
1047             /**************************
1048              * CALCULATE INTERACTIONS *
1049              **************************/
1050
1051             r11              = _mm256_mul_pd(rsq11,rinv11);
1052             r11              = _mm256_andnot_pd(dummy_mask,r11);
1053
1054             /* Calculate table index by multiplying r with table scale and truncate to integer */
1055             rt               = _mm256_mul_pd(r11,vftabscale);
1056             vfitab           = _mm256_cvttpd_epi32(rt);
1057             vfeps            = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
1058             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1059
1060             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1061             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1062             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1063             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1064             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1065             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1066             Heps             = _mm256_mul_pd(vfeps,H);
1067             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1068             VV               = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
1069             velec            = _mm256_mul_pd(qq11,VV);
1070             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1071             felec            = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq11,FF),_mm256_mul_pd(vftabscale,rinv11)));
1072
1073             /* Update potential sum for this i atom from the interaction with this j atom. */
1074             velec            = _mm256_andnot_pd(dummy_mask,velec);
1075             velecsum         = _mm256_add_pd(velecsum,velec);
1076
1077             fscal            = felec;
1078
1079             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
1080
1081             /* Calculate temporary vectorial force */
1082             tx               = _mm256_mul_pd(fscal,dx11);
1083             ty               = _mm256_mul_pd(fscal,dy11);
1084             tz               = _mm256_mul_pd(fscal,dz11);
1085
1086             /* Update vectorial force */
1087             fix1             = _mm256_add_pd(fix1,tx);
1088             fiy1             = _mm256_add_pd(fiy1,ty);
1089             fiz1             = _mm256_add_pd(fiz1,tz);
1090
1091             fjx1             = _mm256_add_pd(fjx1,tx);
1092             fjy1             = _mm256_add_pd(fjy1,ty);
1093             fjz1             = _mm256_add_pd(fjz1,tz);
1094
1095             /**************************
1096              * CALCULATE INTERACTIONS *
1097              **************************/
1098
1099             r12              = _mm256_mul_pd(rsq12,rinv12);
1100             r12              = _mm256_andnot_pd(dummy_mask,r12);
1101
1102             /* Calculate table index by multiplying r with table scale and truncate to integer */
1103             rt               = _mm256_mul_pd(r12,vftabscale);
1104             vfitab           = _mm256_cvttpd_epi32(rt);
1105             vfeps            = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
1106             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1107
1108             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1109             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1110             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1111             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1112             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1113             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1114             Heps             = _mm256_mul_pd(vfeps,H);
1115             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1116             VV               = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
1117             velec            = _mm256_mul_pd(qq12,VV);
1118             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1119             felec            = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq12,FF),_mm256_mul_pd(vftabscale,rinv12)));
1120
1121             /* Update potential sum for this i atom from the interaction with this j atom. */
1122             velec            = _mm256_andnot_pd(dummy_mask,velec);
1123             velecsum         = _mm256_add_pd(velecsum,velec);
1124
1125             fscal            = felec;
1126
1127             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
1128
1129             /* Calculate temporary vectorial force */
1130             tx               = _mm256_mul_pd(fscal,dx12);
1131             ty               = _mm256_mul_pd(fscal,dy12);
1132             tz               = _mm256_mul_pd(fscal,dz12);
1133
1134             /* Update vectorial force */
1135             fix1             = _mm256_add_pd(fix1,tx);
1136             fiy1             = _mm256_add_pd(fiy1,ty);
1137             fiz1             = _mm256_add_pd(fiz1,tz);
1138
1139             fjx2             = _mm256_add_pd(fjx2,tx);
1140             fjy2             = _mm256_add_pd(fjy2,ty);
1141             fjz2             = _mm256_add_pd(fjz2,tz);
1142
1143             /**************************
1144              * CALCULATE INTERACTIONS *
1145              **************************/
1146
1147             r20              = _mm256_mul_pd(rsq20,rinv20);
1148             r20              = _mm256_andnot_pd(dummy_mask,r20);
1149
1150             /* Calculate table index by multiplying r with table scale and truncate to integer */
1151             rt               = _mm256_mul_pd(r20,vftabscale);
1152             vfitab           = _mm256_cvttpd_epi32(rt);
1153             vfeps            = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
1154             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1155
1156             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1157             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1158             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1159             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1160             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1161             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1162             Heps             = _mm256_mul_pd(vfeps,H);
1163             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1164             VV               = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
1165             velec            = _mm256_mul_pd(qq20,VV);
1166             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1167             felec            = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq20,FF),_mm256_mul_pd(vftabscale,rinv20)));
1168
1169             /* Update potential sum for this i atom from the interaction with this j atom. */
1170             velec            = _mm256_andnot_pd(dummy_mask,velec);
1171             velecsum         = _mm256_add_pd(velecsum,velec);
1172
1173             fscal            = felec;
1174
1175             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
1176
1177             /* Calculate temporary vectorial force */
1178             tx               = _mm256_mul_pd(fscal,dx20);
1179             ty               = _mm256_mul_pd(fscal,dy20);
1180             tz               = _mm256_mul_pd(fscal,dz20);
1181
1182             /* Update vectorial force */
1183             fix2             = _mm256_add_pd(fix2,tx);
1184             fiy2             = _mm256_add_pd(fiy2,ty);
1185             fiz2             = _mm256_add_pd(fiz2,tz);
1186
1187             fjx0             = _mm256_add_pd(fjx0,tx);
1188             fjy0             = _mm256_add_pd(fjy0,ty);
1189             fjz0             = _mm256_add_pd(fjz0,tz);
1190
1191             /**************************
1192              * CALCULATE INTERACTIONS *
1193              **************************/
1194
1195             r21              = _mm256_mul_pd(rsq21,rinv21);
1196             r21              = _mm256_andnot_pd(dummy_mask,r21);
1197
1198             /* Calculate table index by multiplying r with table scale and truncate to integer */
1199             rt               = _mm256_mul_pd(r21,vftabscale);
1200             vfitab           = _mm256_cvttpd_epi32(rt);
1201             vfeps            = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
1202             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1203
1204             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1205             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1206             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1207             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1208             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1209             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1210             Heps             = _mm256_mul_pd(vfeps,H);
1211             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1212             VV               = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
1213             velec            = _mm256_mul_pd(qq21,VV);
1214             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1215             felec            = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq21,FF),_mm256_mul_pd(vftabscale,rinv21)));
1216
1217             /* Update potential sum for this i atom from the interaction with this j atom. */
1218             velec            = _mm256_andnot_pd(dummy_mask,velec);
1219             velecsum         = _mm256_add_pd(velecsum,velec);
1220
1221             fscal            = felec;
1222
1223             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
1224
1225             /* Calculate temporary vectorial force */
1226             tx               = _mm256_mul_pd(fscal,dx21);
1227             ty               = _mm256_mul_pd(fscal,dy21);
1228             tz               = _mm256_mul_pd(fscal,dz21);
1229
1230             /* Update vectorial force */
1231             fix2             = _mm256_add_pd(fix2,tx);
1232             fiy2             = _mm256_add_pd(fiy2,ty);
1233             fiz2             = _mm256_add_pd(fiz2,tz);
1234
1235             fjx1             = _mm256_add_pd(fjx1,tx);
1236             fjy1             = _mm256_add_pd(fjy1,ty);
1237             fjz1             = _mm256_add_pd(fjz1,tz);
1238
1239             /**************************
1240              * CALCULATE INTERACTIONS *
1241              **************************/
1242
1243             r22              = _mm256_mul_pd(rsq22,rinv22);
1244             r22              = _mm256_andnot_pd(dummy_mask,r22);
1245
1246             /* Calculate table index by multiplying r with table scale and truncate to integer */
1247             rt               = _mm256_mul_pd(r22,vftabscale);
1248             vfitab           = _mm256_cvttpd_epi32(rt);
1249             vfeps            = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
1250             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1251
1252             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1253             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1254             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1255             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1256             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1257             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1258             Heps             = _mm256_mul_pd(vfeps,H);
1259             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1260             VV               = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
1261             velec            = _mm256_mul_pd(qq22,VV);
1262             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1263             felec            = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq22,FF),_mm256_mul_pd(vftabscale,rinv22)));
1264
1265             /* Update potential sum for this i atom from the interaction with this j atom. */
1266             velec            = _mm256_andnot_pd(dummy_mask,velec);
1267             velecsum         = _mm256_add_pd(velecsum,velec);
1268
1269             fscal            = felec;
1270
1271             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
1272
1273             /* Calculate temporary vectorial force */
1274             tx               = _mm256_mul_pd(fscal,dx22);
1275             ty               = _mm256_mul_pd(fscal,dy22);
1276             tz               = _mm256_mul_pd(fscal,dz22);
1277
1278             /* Update vectorial force */
1279             fix2             = _mm256_add_pd(fix2,tx);
1280             fiy2             = _mm256_add_pd(fiy2,ty);
1281             fiz2             = _mm256_add_pd(fiz2,tz);
1282
1283             fjx2             = _mm256_add_pd(fjx2,tx);
1284             fjy2             = _mm256_add_pd(fjy2,ty);
1285             fjz2             = _mm256_add_pd(fjz2,tz);
1286
1287             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1288             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1289             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1290             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1291
1292             gmx_mm256_decrement_3rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
1293                                                       fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1294
1295             /* Inner loop uses 426 flops */
1296         }
1297
1298         /* End of innermost loop */
1299
1300         gmx_mm256_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1301                                                  f+i_coord_offset,fshift+i_shift_offset);
1302
1303         ggid                        = gid[iidx];
1304         /* Update potential energies */
1305         gmx_mm256_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
1306         gmx_mm256_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
1307
1308         /* Increment number of inner iterations */
1309         inneriter                  += j_index_end - j_index_start;
1310
1311         /* Outer loop uses 20 flops */
1312     }
1313
1314     /* Increment number of outer iterations */
1315     outeriter        += nri;
1316
1317     /* Update outer/inner flops */
1318
1319     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*20 + inneriter*426);
1320 }
1321 /*
1322  * Gromacs nonbonded kernel:   nb_kernel_ElecCSTab_VdwCSTab_GeomW3W3_F_avx_256_double
1323  * Electrostatics interaction: CubicSplineTable
1324  * VdW interaction:            CubicSplineTable
1325  * Geometry:                   Water3-Water3
1326  * Calculate force/pot:        Force
1327  */
1328 void
1329 nb_kernel_ElecCSTab_VdwCSTab_GeomW3W3_F_avx_256_double
1330                     (t_nblist                    * gmx_restrict       nlist,
1331                      rvec                        * gmx_restrict          xx,
1332                      rvec                        * gmx_restrict          ff,
1333                      t_forcerec                  * gmx_restrict          fr,
1334                      t_mdatoms                   * gmx_restrict     mdatoms,
1335                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1336                      t_nrnb                      * gmx_restrict        nrnb)
1337 {
1338     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1339      * just 0 for non-waters.
1340      * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
1341      * jnr indices corresponding to data put in the four positions in the SIMD register.
1342      */
1343     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
1344     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1345     int              jnrA,jnrB,jnrC,jnrD;
1346     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1347     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
1348     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1349     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
1350     real             rcutoff_scalar;
1351     real             *shiftvec,*fshift,*x,*f;
1352     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
1353     real             scratch[4*DIM];
1354     __m256d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1355     real *           vdwioffsetptr0;
1356     __m256d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1357     real *           vdwioffsetptr1;
1358     __m256d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1359     real *           vdwioffsetptr2;
1360     __m256d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1361     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
1362     __m256d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1363     int              vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1364     __m256d          jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1365     int              vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1366     __m256d          jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1367     __m256d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1368     __m256d          dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
1369     __m256d          dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
1370     __m256d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
1371     __m256d          dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1372     __m256d          dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1373     __m256d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1374     __m256d          dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1375     __m256d          dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1376     __m256d          velec,felec,velecsum,facel,crf,krf,krf2;
1377     real             *charge;
1378     int              nvdwtype;
1379     __m256d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1380     int              *vdwtype;
1381     real             *vdwparam;
1382     __m256d          one_sixth   = _mm256_set1_pd(1.0/6.0);
1383     __m256d          one_twelfth = _mm256_set1_pd(1.0/12.0);
1384     __m128i          vfitab;
1385     __m128i          ifour       = _mm_set1_epi32(4);
1386     __m256d          rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
1387     real             *vftab;
1388     __m256d          dummy_mask,cutoff_mask;
1389     __m128           tmpmask0,tmpmask1;
1390     __m256d          signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
1391     __m256d          one     = _mm256_set1_pd(1.0);
1392     __m256d          two     = _mm256_set1_pd(2.0);
1393     x                = xx[0];
1394     f                = ff[0];
1395
1396     nri              = nlist->nri;
1397     iinr             = nlist->iinr;
1398     jindex           = nlist->jindex;
1399     jjnr             = nlist->jjnr;
1400     shiftidx         = nlist->shift;
1401     gid              = nlist->gid;
1402     shiftvec         = fr->shift_vec[0];
1403     fshift           = fr->fshift[0];
1404     facel            = _mm256_set1_pd(fr->epsfac);
1405     charge           = mdatoms->chargeA;
1406     nvdwtype         = fr->ntype;
1407     vdwparam         = fr->nbfp;
1408     vdwtype          = mdatoms->typeA;
1409
1410     vftab            = kernel_data->table_elec_vdw->data;
1411     vftabscale       = _mm256_set1_pd(kernel_data->table_elec_vdw->scale);
1412
1413     /* Setup water-specific parameters */
1414     inr              = nlist->iinr[0];
1415     iq0              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
1416     iq1              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
1417     iq2              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
1418     vdwioffsetptr0   = vdwparam+2*nvdwtype*vdwtype[inr+0];
1419
1420     jq0              = _mm256_set1_pd(charge[inr+0]);
1421     jq1              = _mm256_set1_pd(charge[inr+1]);
1422     jq2              = _mm256_set1_pd(charge[inr+2]);
1423     vdwjidx0A        = 2*vdwtype[inr+0];
1424     qq00             = _mm256_mul_pd(iq0,jq0);
1425     c6_00            = _mm256_set1_pd(vdwioffsetptr0[vdwjidx0A]);
1426     c12_00           = _mm256_set1_pd(vdwioffsetptr0[vdwjidx0A+1]);
1427     qq01             = _mm256_mul_pd(iq0,jq1);
1428     qq02             = _mm256_mul_pd(iq0,jq2);
1429     qq10             = _mm256_mul_pd(iq1,jq0);
1430     qq11             = _mm256_mul_pd(iq1,jq1);
1431     qq12             = _mm256_mul_pd(iq1,jq2);
1432     qq20             = _mm256_mul_pd(iq2,jq0);
1433     qq21             = _mm256_mul_pd(iq2,jq1);
1434     qq22             = _mm256_mul_pd(iq2,jq2);
1435
1436     /* Avoid stupid compiler warnings */
1437     jnrA = jnrB = jnrC = jnrD = 0;
1438     j_coord_offsetA = 0;
1439     j_coord_offsetB = 0;
1440     j_coord_offsetC = 0;
1441     j_coord_offsetD = 0;
1442
1443     outeriter        = 0;
1444     inneriter        = 0;
1445
1446     for(iidx=0;iidx<4*DIM;iidx++)
1447     {
1448         scratch[iidx] = 0.0;
1449     }
1450
1451     /* Start outer loop over neighborlists */
1452     for(iidx=0; iidx<nri; iidx++)
1453     {
1454         /* Load shift vector for this list */
1455         i_shift_offset   = DIM*shiftidx[iidx];
1456
1457         /* Load limits for loop over neighbors */
1458         j_index_start    = jindex[iidx];
1459         j_index_end      = jindex[iidx+1];
1460
1461         /* Get outer coordinate index */
1462         inr              = iinr[iidx];
1463         i_coord_offset   = DIM*inr;
1464
1465         /* Load i particle coords and add shift vector */
1466         gmx_mm256_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1467                                                     &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1468
1469         fix0             = _mm256_setzero_pd();
1470         fiy0             = _mm256_setzero_pd();
1471         fiz0             = _mm256_setzero_pd();
1472         fix1             = _mm256_setzero_pd();
1473         fiy1             = _mm256_setzero_pd();
1474         fiz1             = _mm256_setzero_pd();
1475         fix2             = _mm256_setzero_pd();
1476         fiy2             = _mm256_setzero_pd();
1477         fiz2             = _mm256_setzero_pd();
1478
1479         /* Start inner kernel loop */
1480         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1481         {
1482
1483             /* Get j neighbor index, and coordinate index */
1484             jnrA             = jjnr[jidx];
1485             jnrB             = jjnr[jidx+1];
1486             jnrC             = jjnr[jidx+2];
1487             jnrD             = jjnr[jidx+3];
1488             j_coord_offsetA  = DIM*jnrA;
1489             j_coord_offsetB  = DIM*jnrB;
1490             j_coord_offsetC  = DIM*jnrC;
1491             j_coord_offsetD  = DIM*jnrD;
1492
1493             /* load j atom coordinates */
1494             gmx_mm256_load_3rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1495                                                  x+j_coord_offsetC,x+j_coord_offsetD,
1496                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1497
1498             /* Calculate displacement vector */
1499             dx00             = _mm256_sub_pd(ix0,jx0);
1500             dy00             = _mm256_sub_pd(iy0,jy0);
1501             dz00             = _mm256_sub_pd(iz0,jz0);
1502             dx01             = _mm256_sub_pd(ix0,jx1);
1503             dy01             = _mm256_sub_pd(iy0,jy1);
1504             dz01             = _mm256_sub_pd(iz0,jz1);
1505             dx02             = _mm256_sub_pd(ix0,jx2);
1506             dy02             = _mm256_sub_pd(iy0,jy2);
1507             dz02             = _mm256_sub_pd(iz0,jz2);
1508             dx10             = _mm256_sub_pd(ix1,jx0);
1509             dy10             = _mm256_sub_pd(iy1,jy0);
1510             dz10             = _mm256_sub_pd(iz1,jz0);
1511             dx11             = _mm256_sub_pd(ix1,jx1);
1512             dy11             = _mm256_sub_pd(iy1,jy1);
1513             dz11             = _mm256_sub_pd(iz1,jz1);
1514             dx12             = _mm256_sub_pd(ix1,jx2);
1515             dy12             = _mm256_sub_pd(iy1,jy2);
1516             dz12             = _mm256_sub_pd(iz1,jz2);
1517             dx20             = _mm256_sub_pd(ix2,jx0);
1518             dy20             = _mm256_sub_pd(iy2,jy0);
1519             dz20             = _mm256_sub_pd(iz2,jz0);
1520             dx21             = _mm256_sub_pd(ix2,jx1);
1521             dy21             = _mm256_sub_pd(iy2,jy1);
1522             dz21             = _mm256_sub_pd(iz2,jz1);
1523             dx22             = _mm256_sub_pd(ix2,jx2);
1524             dy22             = _mm256_sub_pd(iy2,jy2);
1525             dz22             = _mm256_sub_pd(iz2,jz2);
1526
1527             /* Calculate squared distance and things based on it */
1528             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
1529             rsq01            = gmx_mm256_calc_rsq_pd(dx01,dy01,dz01);
1530             rsq02            = gmx_mm256_calc_rsq_pd(dx02,dy02,dz02);
1531             rsq10            = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
1532             rsq11            = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
1533             rsq12            = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
1534             rsq20            = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
1535             rsq21            = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
1536             rsq22            = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
1537
1538             rinv00           = gmx_mm256_invsqrt_pd(rsq00);
1539             rinv01           = gmx_mm256_invsqrt_pd(rsq01);
1540             rinv02           = gmx_mm256_invsqrt_pd(rsq02);
1541             rinv10           = gmx_mm256_invsqrt_pd(rsq10);
1542             rinv11           = gmx_mm256_invsqrt_pd(rsq11);
1543             rinv12           = gmx_mm256_invsqrt_pd(rsq12);
1544             rinv20           = gmx_mm256_invsqrt_pd(rsq20);
1545             rinv21           = gmx_mm256_invsqrt_pd(rsq21);
1546             rinv22           = gmx_mm256_invsqrt_pd(rsq22);
1547
1548             fjx0             = _mm256_setzero_pd();
1549             fjy0             = _mm256_setzero_pd();
1550             fjz0             = _mm256_setzero_pd();
1551             fjx1             = _mm256_setzero_pd();
1552             fjy1             = _mm256_setzero_pd();
1553             fjz1             = _mm256_setzero_pd();
1554             fjx2             = _mm256_setzero_pd();
1555             fjy2             = _mm256_setzero_pd();
1556             fjz2             = _mm256_setzero_pd();
1557
1558             /**************************
1559              * CALCULATE INTERACTIONS *
1560              **************************/
1561
1562             r00              = _mm256_mul_pd(rsq00,rinv00);
1563
1564             /* Calculate table index by multiplying r with table scale and truncate to integer */
1565             rt               = _mm256_mul_pd(r00,vftabscale);
1566             vfitab           = _mm256_cvttpd_epi32(rt);
1567             vfeps            = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
1568             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1569
1570             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1571             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1572             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1573             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1574             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1575             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1576             Heps             = _mm256_mul_pd(vfeps,H);
1577             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1578             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1579             felec            = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq00,FF),_mm256_mul_pd(vftabscale,rinv00)));
1580
1581             /* CUBIC SPLINE TABLE DISPERSION */
1582             vfitab           = _mm_add_epi32(vfitab,ifour);
1583             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1584             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1585             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1586             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1587             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1588             Heps             = _mm256_mul_pd(vfeps,H);
1589             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1590             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1591             fvdw6            = _mm256_mul_pd(c6_00,FF);
1592
1593             /* CUBIC SPLINE TABLE REPULSION */
1594             vfitab           = _mm_add_epi32(vfitab,ifour);
1595             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1596             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1597             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1598             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1599             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1600             Heps             = _mm256_mul_pd(vfeps,H);
1601             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1602             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1603             fvdw12           = _mm256_mul_pd(c12_00,FF);
1604             fvdw             = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
1605
1606             fscal            = _mm256_add_pd(felec,fvdw);
1607
1608             /* Calculate temporary vectorial force */
1609             tx               = _mm256_mul_pd(fscal,dx00);
1610             ty               = _mm256_mul_pd(fscal,dy00);
1611             tz               = _mm256_mul_pd(fscal,dz00);
1612
1613             /* Update vectorial force */
1614             fix0             = _mm256_add_pd(fix0,tx);
1615             fiy0             = _mm256_add_pd(fiy0,ty);
1616             fiz0             = _mm256_add_pd(fiz0,tz);
1617
1618             fjx0             = _mm256_add_pd(fjx0,tx);
1619             fjy0             = _mm256_add_pd(fjy0,ty);
1620             fjz0             = _mm256_add_pd(fjz0,tz);
1621
1622             /**************************
1623              * CALCULATE INTERACTIONS *
1624              **************************/
1625
1626             r01              = _mm256_mul_pd(rsq01,rinv01);
1627
1628             /* Calculate table index by multiplying r with table scale and truncate to integer */
1629             rt               = _mm256_mul_pd(r01,vftabscale);
1630             vfitab           = _mm256_cvttpd_epi32(rt);
1631             vfeps            = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
1632             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1633
1634             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1635             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1636             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1637             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1638             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1639             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1640             Heps             = _mm256_mul_pd(vfeps,H);
1641             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1642             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1643             felec            = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq01,FF),_mm256_mul_pd(vftabscale,rinv01)));
1644
1645             fscal            = felec;
1646
1647             /* Calculate temporary vectorial force */
1648             tx               = _mm256_mul_pd(fscal,dx01);
1649             ty               = _mm256_mul_pd(fscal,dy01);
1650             tz               = _mm256_mul_pd(fscal,dz01);
1651
1652             /* Update vectorial force */
1653             fix0             = _mm256_add_pd(fix0,tx);
1654             fiy0             = _mm256_add_pd(fiy0,ty);
1655             fiz0             = _mm256_add_pd(fiz0,tz);
1656
1657             fjx1             = _mm256_add_pd(fjx1,tx);
1658             fjy1             = _mm256_add_pd(fjy1,ty);
1659             fjz1             = _mm256_add_pd(fjz1,tz);
1660
1661             /**************************
1662              * CALCULATE INTERACTIONS *
1663              **************************/
1664
1665             r02              = _mm256_mul_pd(rsq02,rinv02);
1666
1667             /* Calculate table index by multiplying r with table scale and truncate to integer */
1668             rt               = _mm256_mul_pd(r02,vftabscale);
1669             vfitab           = _mm256_cvttpd_epi32(rt);
1670             vfeps            = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
1671             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1672
1673             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1674             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1675             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1676             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1677             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1678             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1679             Heps             = _mm256_mul_pd(vfeps,H);
1680             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1681             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1682             felec            = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq02,FF),_mm256_mul_pd(vftabscale,rinv02)));
1683
1684             fscal            = felec;
1685
1686             /* Calculate temporary vectorial force */
1687             tx               = _mm256_mul_pd(fscal,dx02);
1688             ty               = _mm256_mul_pd(fscal,dy02);
1689             tz               = _mm256_mul_pd(fscal,dz02);
1690
1691             /* Update vectorial force */
1692             fix0             = _mm256_add_pd(fix0,tx);
1693             fiy0             = _mm256_add_pd(fiy0,ty);
1694             fiz0             = _mm256_add_pd(fiz0,tz);
1695
1696             fjx2             = _mm256_add_pd(fjx2,tx);
1697             fjy2             = _mm256_add_pd(fjy2,ty);
1698             fjz2             = _mm256_add_pd(fjz2,tz);
1699
1700             /**************************
1701              * CALCULATE INTERACTIONS *
1702              **************************/
1703
1704             r10              = _mm256_mul_pd(rsq10,rinv10);
1705
1706             /* Calculate table index by multiplying r with table scale and truncate to integer */
1707             rt               = _mm256_mul_pd(r10,vftabscale);
1708             vfitab           = _mm256_cvttpd_epi32(rt);
1709             vfeps            = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
1710             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1711
1712             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1713             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1714             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1715             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1716             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1717             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1718             Heps             = _mm256_mul_pd(vfeps,H);
1719             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1720             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1721             felec            = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq10,FF),_mm256_mul_pd(vftabscale,rinv10)));
1722
1723             fscal            = felec;
1724
1725             /* Calculate temporary vectorial force */
1726             tx               = _mm256_mul_pd(fscal,dx10);
1727             ty               = _mm256_mul_pd(fscal,dy10);
1728             tz               = _mm256_mul_pd(fscal,dz10);
1729
1730             /* Update vectorial force */
1731             fix1             = _mm256_add_pd(fix1,tx);
1732             fiy1             = _mm256_add_pd(fiy1,ty);
1733             fiz1             = _mm256_add_pd(fiz1,tz);
1734
1735             fjx0             = _mm256_add_pd(fjx0,tx);
1736             fjy0             = _mm256_add_pd(fjy0,ty);
1737             fjz0             = _mm256_add_pd(fjz0,tz);
1738
1739             /**************************
1740              * CALCULATE INTERACTIONS *
1741              **************************/
1742
1743             r11              = _mm256_mul_pd(rsq11,rinv11);
1744
1745             /* Calculate table index by multiplying r with table scale and truncate to integer */
1746             rt               = _mm256_mul_pd(r11,vftabscale);
1747             vfitab           = _mm256_cvttpd_epi32(rt);
1748             vfeps            = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
1749             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1750
1751             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1752             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1753             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1754             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1755             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1756             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1757             Heps             = _mm256_mul_pd(vfeps,H);
1758             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1759             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1760             felec            = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq11,FF),_mm256_mul_pd(vftabscale,rinv11)));
1761
1762             fscal            = felec;
1763
1764             /* Calculate temporary vectorial force */
1765             tx               = _mm256_mul_pd(fscal,dx11);
1766             ty               = _mm256_mul_pd(fscal,dy11);
1767             tz               = _mm256_mul_pd(fscal,dz11);
1768
1769             /* Update vectorial force */
1770             fix1             = _mm256_add_pd(fix1,tx);
1771             fiy1             = _mm256_add_pd(fiy1,ty);
1772             fiz1             = _mm256_add_pd(fiz1,tz);
1773
1774             fjx1             = _mm256_add_pd(fjx1,tx);
1775             fjy1             = _mm256_add_pd(fjy1,ty);
1776             fjz1             = _mm256_add_pd(fjz1,tz);
1777
1778             /**************************
1779              * CALCULATE INTERACTIONS *
1780              **************************/
1781
1782             r12              = _mm256_mul_pd(rsq12,rinv12);
1783
1784             /* Calculate table index by multiplying r with table scale and truncate to integer */
1785             rt               = _mm256_mul_pd(r12,vftabscale);
1786             vfitab           = _mm256_cvttpd_epi32(rt);
1787             vfeps            = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
1788             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1789
1790             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1791             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1792             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1793             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1794             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1795             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1796             Heps             = _mm256_mul_pd(vfeps,H);
1797             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1798             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1799             felec            = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq12,FF),_mm256_mul_pd(vftabscale,rinv12)));
1800
1801             fscal            = felec;
1802
1803             /* Calculate temporary vectorial force */
1804             tx               = _mm256_mul_pd(fscal,dx12);
1805             ty               = _mm256_mul_pd(fscal,dy12);
1806             tz               = _mm256_mul_pd(fscal,dz12);
1807
1808             /* Update vectorial force */
1809             fix1             = _mm256_add_pd(fix1,tx);
1810             fiy1             = _mm256_add_pd(fiy1,ty);
1811             fiz1             = _mm256_add_pd(fiz1,tz);
1812
1813             fjx2             = _mm256_add_pd(fjx2,tx);
1814             fjy2             = _mm256_add_pd(fjy2,ty);
1815             fjz2             = _mm256_add_pd(fjz2,tz);
1816
1817             /**************************
1818              * CALCULATE INTERACTIONS *
1819              **************************/
1820
1821             r20              = _mm256_mul_pd(rsq20,rinv20);
1822
1823             /* Calculate table index by multiplying r with table scale and truncate to integer */
1824             rt               = _mm256_mul_pd(r20,vftabscale);
1825             vfitab           = _mm256_cvttpd_epi32(rt);
1826             vfeps            = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
1827             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1828
1829             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1830             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1831             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1832             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1833             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1834             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1835             Heps             = _mm256_mul_pd(vfeps,H);
1836             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1837             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1838             felec            = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq20,FF),_mm256_mul_pd(vftabscale,rinv20)));
1839
1840             fscal            = felec;
1841
1842             /* Calculate temporary vectorial force */
1843             tx               = _mm256_mul_pd(fscal,dx20);
1844             ty               = _mm256_mul_pd(fscal,dy20);
1845             tz               = _mm256_mul_pd(fscal,dz20);
1846
1847             /* Update vectorial force */
1848             fix2             = _mm256_add_pd(fix2,tx);
1849             fiy2             = _mm256_add_pd(fiy2,ty);
1850             fiz2             = _mm256_add_pd(fiz2,tz);
1851
1852             fjx0             = _mm256_add_pd(fjx0,tx);
1853             fjy0             = _mm256_add_pd(fjy0,ty);
1854             fjz0             = _mm256_add_pd(fjz0,tz);
1855
1856             /**************************
1857              * CALCULATE INTERACTIONS *
1858              **************************/
1859
1860             r21              = _mm256_mul_pd(rsq21,rinv21);
1861
1862             /* Calculate table index by multiplying r with table scale and truncate to integer */
1863             rt               = _mm256_mul_pd(r21,vftabscale);
1864             vfitab           = _mm256_cvttpd_epi32(rt);
1865             vfeps            = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
1866             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1867
1868             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1869             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1870             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1871             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1872             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1873             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1874             Heps             = _mm256_mul_pd(vfeps,H);
1875             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1876             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1877             felec            = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq21,FF),_mm256_mul_pd(vftabscale,rinv21)));
1878
1879             fscal            = felec;
1880
1881             /* Calculate temporary vectorial force */
1882             tx               = _mm256_mul_pd(fscal,dx21);
1883             ty               = _mm256_mul_pd(fscal,dy21);
1884             tz               = _mm256_mul_pd(fscal,dz21);
1885
1886             /* Update vectorial force */
1887             fix2             = _mm256_add_pd(fix2,tx);
1888             fiy2             = _mm256_add_pd(fiy2,ty);
1889             fiz2             = _mm256_add_pd(fiz2,tz);
1890
1891             fjx1             = _mm256_add_pd(fjx1,tx);
1892             fjy1             = _mm256_add_pd(fjy1,ty);
1893             fjz1             = _mm256_add_pd(fjz1,tz);
1894
1895             /**************************
1896              * CALCULATE INTERACTIONS *
1897              **************************/
1898
1899             r22              = _mm256_mul_pd(rsq22,rinv22);
1900
1901             /* Calculate table index by multiplying r with table scale and truncate to integer */
1902             rt               = _mm256_mul_pd(r22,vftabscale);
1903             vfitab           = _mm256_cvttpd_epi32(rt);
1904             vfeps            = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
1905             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1906
1907             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1908             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1909             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1910             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1911             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1912             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1913             Heps             = _mm256_mul_pd(vfeps,H);
1914             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1915             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1916             felec            = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq22,FF),_mm256_mul_pd(vftabscale,rinv22)));
1917
1918             fscal            = felec;
1919
1920             /* Calculate temporary vectorial force */
1921             tx               = _mm256_mul_pd(fscal,dx22);
1922             ty               = _mm256_mul_pd(fscal,dy22);
1923             tz               = _mm256_mul_pd(fscal,dz22);
1924
1925             /* Update vectorial force */
1926             fix2             = _mm256_add_pd(fix2,tx);
1927             fiy2             = _mm256_add_pd(fiy2,ty);
1928             fiz2             = _mm256_add_pd(fiz2,tz);
1929
1930             fjx2             = _mm256_add_pd(fjx2,tx);
1931             fjy2             = _mm256_add_pd(fjy2,ty);
1932             fjz2             = _mm256_add_pd(fjz2,tz);
1933
1934             fjptrA             = f+j_coord_offsetA;
1935             fjptrB             = f+j_coord_offsetB;
1936             fjptrC             = f+j_coord_offsetC;
1937             fjptrD             = f+j_coord_offsetD;
1938
1939             gmx_mm256_decrement_3rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
1940                                                       fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1941
1942             /* Inner loop uses 373 flops */
1943         }
1944
1945         if(jidx<j_index_end)
1946         {
1947
1948             /* Get j neighbor index, and coordinate index */
1949             jnrlistA         = jjnr[jidx];
1950             jnrlistB         = jjnr[jidx+1];
1951             jnrlistC         = jjnr[jidx+2];
1952             jnrlistD         = jjnr[jidx+3];
1953             /* Sign of each element will be negative for non-real atoms.
1954              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1955              * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
1956              */
1957             tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1958
1959             tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
1960             tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
1961             dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
1962
1963             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
1964             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
1965             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
1966             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
1967             j_coord_offsetA  = DIM*jnrA;
1968             j_coord_offsetB  = DIM*jnrB;
1969             j_coord_offsetC  = DIM*jnrC;
1970             j_coord_offsetD  = DIM*jnrD;
1971
1972             /* load j atom coordinates */
1973             gmx_mm256_load_3rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1974                                                  x+j_coord_offsetC,x+j_coord_offsetD,
1975                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1976
1977             /* Calculate displacement vector */
1978             dx00             = _mm256_sub_pd(ix0,jx0);
1979             dy00             = _mm256_sub_pd(iy0,jy0);
1980             dz00             = _mm256_sub_pd(iz0,jz0);
1981             dx01             = _mm256_sub_pd(ix0,jx1);
1982             dy01             = _mm256_sub_pd(iy0,jy1);
1983             dz01             = _mm256_sub_pd(iz0,jz1);
1984             dx02             = _mm256_sub_pd(ix0,jx2);
1985             dy02             = _mm256_sub_pd(iy0,jy2);
1986             dz02             = _mm256_sub_pd(iz0,jz2);
1987             dx10             = _mm256_sub_pd(ix1,jx0);
1988             dy10             = _mm256_sub_pd(iy1,jy0);
1989             dz10             = _mm256_sub_pd(iz1,jz0);
1990             dx11             = _mm256_sub_pd(ix1,jx1);
1991             dy11             = _mm256_sub_pd(iy1,jy1);
1992             dz11             = _mm256_sub_pd(iz1,jz1);
1993             dx12             = _mm256_sub_pd(ix1,jx2);
1994             dy12             = _mm256_sub_pd(iy1,jy2);
1995             dz12             = _mm256_sub_pd(iz1,jz2);
1996             dx20             = _mm256_sub_pd(ix2,jx0);
1997             dy20             = _mm256_sub_pd(iy2,jy0);
1998             dz20             = _mm256_sub_pd(iz2,jz0);
1999             dx21             = _mm256_sub_pd(ix2,jx1);
2000             dy21             = _mm256_sub_pd(iy2,jy1);
2001             dz21             = _mm256_sub_pd(iz2,jz1);
2002             dx22             = _mm256_sub_pd(ix2,jx2);
2003             dy22             = _mm256_sub_pd(iy2,jy2);
2004             dz22             = _mm256_sub_pd(iz2,jz2);
2005
2006             /* Calculate squared distance and things based on it */
2007             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
2008             rsq01            = gmx_mm256_calc_rsq_pd(dx01,dy01,dz01);
2009             rsq02            = gmx_mm256_calc_rsq_pd(dx02,dy02,dz02);
2010             rsq10            = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
2011             rsq11            = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
2012             rsq12            = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
2013             rsq20            = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
2014             rsq21            = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
2015             rsq22            = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
2016
2017             rinv00           = gmx_mm256_invsqrt_pd(rsq00);
2018             rinv01           = gmx_mm256_invsqrt_pd(rsq01);
2019             rinv02           = gmx_mm256_invsqrt_pd(rsq02);
2020             rinv10           = gmx_mm256_invsqrt_pd(rsq10);
2021             rinv11           = gmx_mm256_invsqrt_pd(rsq11);
2022             rinv12           = gmx_mm256_invsqrt_pd(rsq12);
2023             rinv20           = gmx_mm256_invsqrt_pd(rsq20);
2024             rinv21           = gmx_mm256_invsqrt_pd(rsq21);
2025             rinv22           = gmx_mm256_invsqrt_pd(rsq22);
2026
2027             fjx0             = _mm256_setzero_pd();
2028             fjy0             = _mm256_setzero_pd();
2029             fjz0             = _mm256_setzero_pd();
2030             fjx1             = _mm256_setzero_pd();
2031             fjy1             = _mm256_setzero_pd();
2032             fjz1             = _mm256_setzero_pd();
2033             fjx2             = _mm256_setzero_pd();
2034             fjy2             = _mm256_setzero_pd();
2035             fjz2             = _mm256_setzero_pd();
2036
2037             /**************************
2038              * CALCULATE INTERACTIONS *
2039              **************************/
2040
2041             r00              = _mm256_mul_pd(rsq00,rinv00);
2042             r00              = _mm256_andnot_pd(dummy_mask,r00);
2043
2044             /* Calculate table index by multiplying r with table scale and truncate to integer */
2045             rt               = _mm256_mul_pd(r00,vftabscale);
2046             vfitab           = _mm256_cvttpd_epi32(rt);
2047             vfeps            = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
2048             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
2049
2050             /* CUBIC SPLINE TABLE ELECTROSTATICS */
2051             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
2052             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
2053             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
2054             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
2055             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
2056             Heps             = _mm256_mul_pd(vfeps,H);
2057             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
2058             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
2059             felec            = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq00,FF),_mm256_mul_pd(vftabscale,rinv00)));
2060
2061             /* CUBIC SPLINE TABLE DISPERSION */
2062             vfitab           = _mm_add_epi32(vfitab,ifour);
2063             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
2064             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
2065             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
2066             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
2067             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
2068             Heps             = _mm256_mul_pd(vfeps,H);
2069             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
2070             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
2071             fvdw6            = _mm256_mul_pd(c6_00,FF);
2072
2073             /* CUBIC SPLINE TABLE REPULSION */
2074             vfitab           = _mm_add_epi32(vfitab,ifour);
2075             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
2076             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
2077             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
2078             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
2079             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
2080             Heps             = _mm256_mul_pd(vfeps,H);
2081             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
2082             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
2083             fvdw12           = _mm256_mul_pd(c12_00,FF);
2084             fvdw             = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
2085
2086             fscal            = _mm256_add_pd(felec,fvdw);
2087
2088             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
2089
2090             /* Calculate temporary vectorial force */
2091             tx               = _mm256_mul_pd(fscal,dx00);
2092             ty               = _mm256_mul_pd(fscal,dy00);
2093             tz               = _mm256_mul_pd(fscal,dz00);
2094
2095             /* Update vectorial force */
2096             fix0             = _mm256_add_pd(fix0,tx);
2097             fiy0             = _mm256_add_pd(fiy0,ty);
2098             fiz0             = _mm256_add_pd(fiz0,tz);
2099
2100             fjx0             = _mm256_add_pd(fjx0,tx);
2101             fjy0             = _mm256_add_pd(fjy0,ty);
2102             fjz0             = _mm256_add_pd(fjz0,tz);
2103
2104             /**************************
2105              * CALCULATE INTERACTIONS *
2106              **************************/
2107
2108             r01              = _mm256_mul_pd(rsq01,rinv01);
2109             r01              = _mm256_andnot_pd(dummy_mask,r01);
2110
2111             /* Calculate table index by multiplying r with table scale and truncate to integer */
2112             rt               = _mm256_mul_pd(r01,vftabscale);
2113             vfitab           = _mm256_cvttpd_epi32(rt);
2114             vfeps            = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
2115             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
2116
2117             /* CUBIC SPLINE TABLE ELECTROSTATICS */
2118             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
2119             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
2120             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
2121             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
2122             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
2123             Heps             = _mm256_mul_pd(vfeps,H);
2124             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
2125             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
2126             felec            = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq01,FF),_mm256_mul_pd(vftabscale,rinv01)));
2127
2128             fscal            = felec;
2129
2130             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
2131
2132             /* Calculate temporary vectorial force */
2133             tx               = _mm256_mul_pd(fscal,dx01);
2134             ty               = _mm256_mul_pd(fscal,dy01);
2135             tz               = _mm256_mul_pd(fscal,dz01);
2136
2137             /* Update vectorial force */
2138             fix0             = _mm256_add_pd(fix0,tx);
2139             fiy0             = _mm256_add_pd(fiy0,ty);
2140             fiz0             = _mm256_add_pd(fiz0,tz);
2141
2142             fjx1             = _mm256_add_pd(fjx1,tx);
2143             fjy1             = _mm256_add_pd(fjy1,ty);
2144             fjz1             = _mm256_add_pd(fjz1,tz);
2145
2146             /**************************
2147              * CALCULATE INTERACTIONS *
2148              **************************/
2149
2150             r02              = _mm256_mul_pd(rsq02,rinv02);
2151             r02              = _mm256_andnot_pd(dummy_mask,r02);
2152
2153             /* Calculate table index by multiplying r with table scale and truncate to integer */
2154             rt               = _mm256_mul_pd(r02,vftabscale);
2155             vfitab           = _mm256_cvttpd_epi32(rt);
2156             vfeps            = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
2157             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
2158
2159             /* CUBIC SPLINE TABLE ELECTROSTATICS */
2160             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
2161             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
2162             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
2163             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
2164             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
2165             Heps             = _mm256_mul_pd(vfeps,H);
2166             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
2167             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
2168             felec            = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq02,FF),_mm256_mul_pd(vftabscale,rinv02)));
2169
2170             fscal            = felec;
2171
2172             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
2173
2174             /* Calculate temporary vectorial force */
2175             tx               = _mm256_mul_pd(fscal,dx02);
2176             ty               = _mm256_mul_pd(fscal,dy02);
2177             tz               = _mm256_mul_pd(fscal,dz02);
2178
2179             /* Update vectorial force */
2180             fix0             = _mm256_add_pd(fix0,tx);
2181             fiy0             = _mm256_add_pd(fiy0,ty);
2182             fiz0             = _mm256_add_pd(fiz0,tz);
2183
2184             fjx2             = _mm256_add_pd(fjx2,tx);
2185             fjy2             = _mm256_add_pd(fjy2,ty);
2186             fjz2             = _mm256_add_pd(fjz2,tz);
2187
2188             /**************************
2189              * CALCULATE INTERACTIONS *
2190              **************************/
2191
2192             r10              = _mm256_mul_pd(rsq10,rinv10);
2193             r10              = _mm256_andnot_pd(dummy_mask,r10);
2194
2195             /* Calculate table index by multiplying r with table scale and truncate to integer */
2196             rt               = _mm256_mul_pd(r10,vftabscale);
2197             vfitab           = _mm256_cvttpd_epi32(rt);
2198             vfeps            = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
2199             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
2200
2201             /* CUBIC SPLINE TABLE ELECTROSTATICS */
2202             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
2203             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
2204             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
2205             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
2206             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
2207             Heps             = _mm256_mul_pd(vfeps,H);
2208             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
2209             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
2210             felec            = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq10,FF),_mm256_mul_pd(vftabscale,rinv10)));
2211
2212             fscal            = felec;
2213
2214             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
2215
2216             /* Calculate temporary vectorial force */
2217             tx               = _mm256_mul_pd(fscal,dx10);
2218             ty               = _mm256_mul_pd(fscal,dy10);
2219             tz               = _mm256_mul_pd(fscal,dz10);
2220
2221             /* Update vectorial force */
2222             fix1             = _mm256_add_pd(fix1,tx);
2223             fiy1             = _mm256_add_pd(fiy1,ty);
2224             fiz1             = _mm256_add_pd(fiz1,tz);
2225
2226             fjx0             = _mm256_add_pd(fjx0,tx);
2227             fjy0             = _mm256_add_pd(fjy0,ty);
2228             fjz0             = _mm256_add_pd(fjz0,tz);
2229
2230             /**************************
2231              * CALCULATE INTERACTIONS *
2232              **************************/
2233
2234             r11              = _mm256_mul_pd(rsq11,rinv11);
2235             r11              = _mm256_andnot_pd(dummy_mask,r11);
2236
2237             /* Calculate table index by multiplying r with table scale and truncate to integer */
2238             rt               = _mm256_mul_pd(r11,vftabscale);
2239             vfitab           = _mm256_cvttpd_epi32(rt);
2240             vfeps            = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
2241             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
2242
2243             /* CUBIC SPLINE TABLE ELECTROSTATICS */
2244             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
2245             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
2246             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
2247             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
2248             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
2249             Heps             = _mm256_mul_pd(vfeps,H);
2250             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
2251             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
2252             felec            = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq11,FF),_mm256_mul_pd(vftabscale,rinv11)));
2253
2254             fscal            = felec;
2255
2256             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
2257
2258             /* Calculate temporary vectorial force */
2259             tx               = _mm256_mul_pd(fscal,dx11);
2260             ty               = _mm256_mul_pd(fscal,dy11);
2261             tz               = _mm256_mul_pd(fscal,dz11);
2262
2263             /* Update vectorial force */
2264             fix1             = _mm256_add_pd(fix1,tx);
2265             fiy1             = _mm256_add_pd(fiy1,ty);
2266             fiz1             = _mm256_add_pd(fiz1,tz);
2267
2268             fjx1             = _mm256_add_pd(fjx1,tx);
2269             fjy1             = _mm256_add_pd(fjy1,ty);
2270             fjz1             = _mm256_add_pd(fjz1,tz);
2271
2272             /**************************
2273              * CALCULATE INTERACTIONS *
2274              **************************/
2275
2276             r12              = _mm256_mul_pd(rsq12,rinv12);
2277             r12              = _mm256_andnot_pd(dummy_mask,r12);
2278
2279             /* Calculate table index by multiplying r with table scale and truncate to integer */
2280             rt               = _mm256_mul_pd(r12,vftabscale);
2281             vfitab           = _mm256_cvttpd_epi32(rt);
2282             vfeps            = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
2283             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
2284
2285             /* CUBIC SPLINE TABLE ELECTROSTATICS */
2286             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
2287             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
2288             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
2289             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
2290             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
2291             Heps             = _mm256_mul_pd(vfeps,H);
2292             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
2293             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
2294             felec            = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq12,FF),_mm256_mul_pd(vftabscale,rinv12)));
2295
2296             fscal            = felec;
2297
2298             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
2299
2300             /* Calculate temporary vectorial force */
2301             tx               = _mm256_mul_pd(fscal,dx12);
2302             ty               = _mm256_mul_pd(fscal,dy12);
2303             tz               = _mm256_mul_pd(fscal,dz12);
2304
2305             /* Update vectorial force */
2306             fix1             = _mm256_add_pd(fix1,tx);
2307             fiy1             = _mm256_add_pd(fiy1,ty);
2308             fiz1             = _mm256_add_pd(fiz1,tz);
2309
2310             fjx2             = _mm256_add_pd(fjx2,tx);
2311             fjy2             = _mm256_add_pd(fjy2,ty);
2312             fjz2             = _mm256_add_pd(fjz2,tz);
2313
2314             /**************************
2315              * CALCULATE INTERACTIONS *
2316              **************************/
2317
2318             r20              = _mm256_mul_pd(rsq20,rinv20);
2319             r20              = _mm256_andnot_pd(dummy_mask,r20);
2320
2321             /* Calculate table index by multiplying r with table scale and truncate to integer */
2322             rt               = _mm256_mul_pd(r20,vftabscale);
2323             vfitab           = _mm256_cvttpd_epi32(rt);
2324             vfeps            = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
2325             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
2326
2327             /* CUBIC SPLINE TABLE ELECTROSTATICS */
2328             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
2329             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
2330             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
2331             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
2332             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
2333             Heps             = _mm256_mul_pd(vfeps,H);
2334             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
2335             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
2336             felec            = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq20,FF),_mm256_mul_pd(vftabscale,rinv20)));
2337
2338             fscal            = felec;
2339
2340             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
2341
2342             /* Calculate temporary vectorial force */
2343             tx               = _mm256_mul_pd(fscal,dx20);
2344             ty               = _mm256_mul_pd(fscal,dy20);
2345             tz               = _mm256_mul_pd(fscal,dz20);
2346
2347             /* Update vectorial force */
2348             fix2             = _mm256_add_pd(fix2,tx);
2349             fiy2             = _mm256_add_pd(fiy2,ty);
2350             fiz2             = _mm256_add_pd(fiz2,tz);
2351
2352             fjx0             = _mm256_add_pd(fjx0,tx);
2353             fjy0             = _mm256_add_pd(fjy0,ty);
2354             fjz0             = _mm256_add_pd(fjz0,tz);
2355
2356             /**************************
2357              * CALCULATE INTERACTIONS *
2358              **************************/
2359
2360             r21              = _mm256_mul_pd(rsq21,rinv21);
2361             r21              = _mm256_andnot_pd(dummy_mask,r21);
2362
2363             /* Calculate table index by multiplying r with table scale and truncate to integer */
2364             rt               = _mm256_mul_pd(r21,vftabscale);
2365             vfitab           = _mm256_cvttpd_epi32(rt);
2366             vfeps            = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
2367             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
2368
2369             /* CUBIC SPLINE TABLE ELECTROSTATICS */
2370             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
2371             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
2372             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
2373             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
2374             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
2375             Heps             = _mm256_mul_pd(vfeps,H);
2376             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
2377             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
2378             felec            = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq21,FF),_mm256_mul_pd(vftabscale,rinv21)));
2379
2380             fscal            = felec;
2381
2382             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
2383
2384             /* Calculate temporary vectorial force */
2385             tx               = _mm256_mul_pd(fscal,dx21);
2386             ty               = _mm256_mul_pd(fscal,dy21);
2387             tz               = _mm256_mul_pd(fscal,dz21);
2388
2389             /* Update vectorial force */
2390             fix2             = _mm256_add_pd(fix2,tx);
2391             fiy2             = _mm256_add_pd(fiy2,ty);
2392             fiz2             = _mm256_add_pd(fiz2,tz);
2393
2394             fjx1             = _mm256_add_pd(fjx1,tx);
2395             fjy1             = _mm256_add_pd(fjy1,ty);
2396             fjz1             = _mm256_add_pd(fjz1,tz);
2397
2398             /**************************
2399              * CALCULATE INTERACTIONS *
2400              **************************/
2401
2402             r22              = _mm256_mul_pd(rsq22,rinv22);
2403             r22              = _mm256_andnot_pd(dummy_mask,r22);
2404
2405             /* Calculate table index by multiplying r with table scale and truncate to integer */
2406             rt               = _mm256_mul_pd(r22,vftabscale);
2407             vfitab           = _mm256_cvttpd_epi32(rt);
2408             vfeps            = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
2409             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
2410
2411             /* CUBIC SPLINE TABLE ELECTROSTATICS */
2412             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
2413             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
2414             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
2415             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
2416             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
2417             Heps             = _mm256_mul_pd(vfeps,H);
2418             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
2419             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
2420             felec            = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq22,FF),_mm256_mul_pd(vftabscale,rinv22)));
2421
2422             fscal            = felec;
2423
2424             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
2425
2426             /* Calculate temporary vectorial force */
2427             tx               = _mm256_mul_pd(fscal,dx22);
2428             ty               = _mm256_mul_pd(fscal,dy22);
2429             tz               = _mm256_mul_pd(fscal,dz22);
2430
2431             /* Update vectorial force */
2432             fix2             = _mm256_add_pd(fix2,tx);
2433             fiy2             = _mm256_add_pd(fiy2,ty);
2434             fiz2             = _mm256_add_pd(fiz2,tz);
2435
2436             fjx2             = _mm256_add_pd(fjx2,tx);
2437             fjy2             = _mm256_add_pd(fjy2,ty);
2438             fjz2             = _mm256_add_pd(fjz2,tz);
2439
2440             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
2441             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
2442             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
2443             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
2444
2445             gmx_mm256_decrement_3rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
2446                                                       fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
2447
2448             /* Inner loop uses 382 flops */
2449         }
2450
2451         /* End of innermost loop */
2452
2453         gmx_mm256_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
2454                                                  f+i_coord_offset,fshift+i_shift_offset);
2455
2456         /* Increment number of inner iterations */
2457         inneriter                  += j_index_end - j_index_start;
2458
2459         /* Outer loop uses 18 flops */
2460     }
2461
2462     /* Increment number of outer iterations */
2463     outeriter        += nri;
2464
2465     /* Update outer/inner flops */
2466
2467     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*18 + inneriter*382);
2468 }