src/gromacs/gmxlib/nonbonded/nb_kernel_avx_256_double/nb_kernel_ElecCoul_VdwCSTab_GeomW4W4_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_ElecCoul_VdwCSTab_GeomW4W4_VF_avx_256_double
  54  * Electrostatics interaction: Coulomb
  55  * VdW interaction:            CubicSplineTable
  56  * Geometry:                   Water4-Water4
  57  * Calculate force/pot:        PotentialAndForce
  58  */
  59 void
  60 nb_kernel_ElecCoul_VdwCSTab_GeomW4W4_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     real *           vdwioffsetptr3;
  93     __m256d          ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  94     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
  95     __m256d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  96     int              vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
  97     __m256d          jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  98     int              vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
  99     __m256d          jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
 100     int              vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
 101     __m256d          jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
 102     __m256d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 103     __m256d          dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
 104     __m256d          dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
 105     __m256d          dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
 106     __m256d          dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
 107     __m256d          dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
 108     __m256d          dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
 109     __m256d          dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
 110     __m256d          dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
 111     __m256d          dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
 112     __m256d          velec,felec,velecsum,facel,crf,krf,krf2;
 113     real             *charge;
 114     int              nvdwtype;
 115     __m256d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 116     int              *vdwtype;
 117     real             *vdwparam;
 118     __m256d          one_sixth   = _mm256_set1_pd(1.0/6.0);
 119     __m256d          one_twelfth = _mm256_set1_pd(1.0/12.0);
 120     __m128i          vfitab;
 121     __m128i          ifour       = _mm_set1_epi32(4);
 122     __m256d          rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
 123     real             *vftab;
 124     __m256d          dummy_mask,cutoff_mask;
 125     __m128           tmpmask0,tmpmask1;
 126     __m256d          signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
 127     __m256d          one     = _mm256_set1_pd(1.0);
 128     __m256d          two     = _mm256_set1_pd(2.0);
 129     x                = xx[0];
 130     f                = ff[0];
 131
 132     nri              = nlist->nri;
 133     iinr             = nlist->iinr;
 134     jindex           = nlist->jindex;
 135     jjnr             = nlist->jjnr;
 136     shiftidx         = nlist->shift;
 137     gid              = nlist->gid;
 138     shiftvec         = fr->shift_vec[0];
 139     fshift           = fr->fshift[0];
 140     facel            = _mm256_set1_pd(fr->epsfac);
 141     charge           = mdatoms->chargeA;
 142     nvdwtype         = fr->ntype;
 143     vdwparam         = fr->nbfp;
 144     vdwtype          = mdatoms->typeA;
 145
 146     vftab            = kernel_data->table_vdw->data;
 147     vftabscale       = _mm256_set1_pd(kernel_data->table_vdw->scale);
 148
 149     /* Setup water-specific parameters */
 150     inr              = nlist->iinr[0];
 151     iq1              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
 152     iq2              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
 153     iq3              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+3]));
 154     vdwioffsetptr0   = vdwparam+2*nvdwtype*vdwtype[inr+0];
 155
 156     jq1              = _mm256_set1_pd(charge[inr+1]);
 157     jq2              = _mm256_set1_pd(charge[inr+2]);
 158     jq3              = _mm256_set1_pd(charge[inr+3]);
 159     vdwjidx0A        = 2*vdwtype[inr+0];
 160     c6_00            = _mm256_set1_pd(vdwioffsetptr0[vdwjidx0A]);
 161     c12_00           = _mm256_set1_pd(vdwioffsetptr0[vdwjidx0A+1]);
 162     qq11             = _mm256_mul_pd(iq1,jq1);
 163     qq12             = _mm256_mul_pd(iq1,jq2);
 164     qq13             = _mm256_mul_pd(iq1,jq3);
 165     qq21             = _mm256_mul_pd(iq2,jq1);
 166     qq22             = _mm256_mul_pd(iq2,jq2);
 167     qq23             = _mm256_mul_pd(iq2,jq3);
 168     qq31             = _mm256_mul_pd(iq3,jq1);
 169     qq32             = _mm256_mul_pd(iq3,jq2);
 170     qq33             = _mm256_mul_pd(iq3,jq3);
 171
 172     /* Avoid stupid compiler warnings */
 173     jnrA = jnrB = jnrC = jnrD = 0;
 174     j_coord_offsetA = 0;
 175     j_coord_offsetB = 0;
 176     j_coord_offsetC = 0;
 177     j_coord_offsetD = 0;
 178
 179     outeriter        = 0;
 180     inneriter        = 0;
 181
 182     for(iidx=0;iidx<4*DIM;iidx++)
 183     {
 184         scratch[iidx] = 0.0;
 185     }
 186
 187     /* Start outer loop over neighborlists */
 188     for(iidx=0; iidx<nri; iidx++)
 189     {
 190         /* Load shift vector for this list */
 191         i_shift_offset   = DIM*shiftidx[iidx];
 192
 193         /* Load limits for loop over neighbors */
 194         j_index_start    = jindex[iidx];
 195         j_index_end      = jindex[iidx+1];
 196
 197         /* Get outer coordinate index */
 198         inr              = iinr[iidx];
 199         i_coord_offset   = DIM*inr;
 200
 201         /* Load i particle coords and add shift vector */
 202         gmx_mm256_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
 203                                                     &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 204
 205         fix0             = _mm256_setzero_pd();
 206         fiy0             = _mm256_setzero_pd();
 207         fiz0             = _mm256_setzero_pd();
 208         fix1             = _mm256_setzero_pd();
 209         fiy1             = _mm256_setzero_pd();
 210         fiz1             = _mm256_setzero_pd();
 211         fix2             = _mm256_setzero_pd();
 212         fiy2             = _mm256_setzero_pd();
 213         fiz2             = _mm256_setzero_pd();
 214         fix3             = _mm256_setzero_pd();
 215         fiy3             = _mm256_setzero_pd();
 216         fiz3             = _mm256_setzero_pd();
 217
 218         /* Reset potential sums */
 219         velecsum         = _mm256_setzero_pd();
 220         vvdwsum          = _mm256_setzero_pd();
 221
 222         /* Start inner kernel loop */
 223         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 224         {
 225
 226             /* Get j neighbor index, and coordinate index */
 227             jnrA             = jjnr[jidx];
 228             jnrB             = jjnr[jidx+1];
 229             jnrC             = jjnr[jidx+2];
 230             jnrD             = jjnr[jidx+3];
 231             j_coord_offsetA  = DIM*jnrA;
 232             j_coord_offsetB  = DIM*jnrB;
 233             j_coord_offsetC  = DIM*jnrC;
 234             j_coord_offsetD  = DIM*jnrD;
 235
 236             /* load j atom coordinates */
 237             gmx_mm256_load_4rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 238                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 239                                                  &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
 240                                                  &jy2,&jz2,&jx3,&jy3,&jz3);
 241
 242             /* Calculate displacement vector */
 243             dx00             = _mm256_sub_pd(ix0,jx0);
 244             dy00             = _mm256_sub_pd(iy0,jy0);
 245             dz00             = _mm256_sub_pd(iz0,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             dx13             = _mm256_sub_pd(ix1,jx3);
 253             dy13             = _mm256_sub_pd(iy1,jy3);
 254             dz13             = _mm256_sub_pd(iz1,jz3);
 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             dx23             = _mm256_sub_pd(ix2,jx3);
 262             dy23             = _mm256_sub_pd(iy2,jy3);
 263             dz23             = _mm256_sub_pd(iz2,jz3);
 264             dx31             = _mm256_sub_pd(ix3,jx1);
 265             dy31             = _mm256_sub_pd(iy3,jy1);
 266             dz31             = _mm256_sub_pd(iz3,jz1);
 267             dx32             = _mm256_sub_pd(ix3,jx2);
 268             dy32             = _mm256_sub_pd(iy3,jy2);
 269             dz32             = _mm256_sub_pd(iz3,jz2);
 270             dx33             = _mm256_sub_pd(ix3,jx3);
 271             dy33             = _mm256_sub_pd(iy3,jy3);
 272             dz33             = _mm256_sub_pd(iz3,jz3);
 273
 274             /* Calculate squared distance and things based on it */
 275             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
 276             rsq11            = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
 277             rsq12            = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
 278             rsq13            = gmx_mm256_calc_rsq_pd(dx13,dy13,dz13);
 279             rsq21            = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
 280             rsq22            = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
 281             rsq23            = gmx_mm256_calc_rsq_pd(dx23,dy23,dz23);
 282             rsq31            = gmx_mm256_calc_rsq_pd(dx31,dy31,dz31);
 283             rsq32            = gmx_mm256_calc_rsq_pd(dx32,dy32,dz32);
 284             rsq33            = gmx_mm256_calc_rsq_pd(dx33,dy33,dz33);
 285
 286             rinv00           = gmx_mm256_invsqrt_pd(rsq00);
 287             rinv11           = gmx_mm256_invsqrt_pd(rsq11);
 288             rinv12           = gmx_mm256_invsqrt_pd(rsq12);
 289             rinv13           = gmx_mm256_invsqrt_pd(rsq13);
 290             rinv21           = gmx_mm256_invsqrt_pd(rsq21);
 291             rinv22           = gmx_mm256_invsqrt_pd(rsq22);
 292             rinv23           = gmx_mm256_invsqrt_pd(rsq23);
 293             rinv31           = gmx_mm256_invsqrt_pd(rsq31);
 294             rinv32           = gmx_mm256_invsqrt_pd(rsq32);
 295             rinv33           = gmx_mm256_invsqrt_pd(rsq33);
 296
 297             rinvsq11         = _mm256_mul_pd(rinv11,rinv11);
 298             rinvsq12         = _mm256_mul_pd(rinv12,rinv12);
 299             rinvsq13         = _mm256_mul_pd(rinv13,rinv13);
 300             rinvsq21         = _mm256_mul_pd(rinv21,rinv21);
 301             rinvsq22         = _mm256_mul_pd(rinv22,rinv22);
 302             rinvsq23         = _mm256_mul_pd(rinv23,rinv23);
 303             rinvsq31         = _mm256_mul_pd(rinv31,rinv31);
 304             rinvsq32         = _mm256_mul_pd(rinv32,rinv32);
 305             rinvsq33         = _mm256_mul_pd(rinv33,rinv33);
 306
 307             fjx0             = _mm256_setzero_pd();
 308             fjy0             = _mm256_setzero_pd();
 309             fjz0             = _mm256_setzero_pd();
 310             fjx1             = _mm256_setzero_pd();
 311             fjy1             = _mm256_setzero_pd();
 312             fjz1             = _mm256_setzero_pd();
 313             fjx2             = _mm256_setzero_pd();
 314             fjy2             = _mm256_setzero_pd();
 315             fjz2             = _mm256_setzero_pd();
 316             fjx3             = _mm256_setzero_pd();
 317             fjy3             = _mm256_setzero_pd();
 318             fjz3             = _mm256_setzero_pd();
 319
 320             /**************************
 321              * CALCULATE INTERACTIONS *
 322              **************************/
 323
 324             r00              = _mm256_mul_pd(rsq00,rinv00);
 325
 326             /* Calculate table index by multiplying r with table scale and truncate to integer */
 327             rt               = _mm256_mul_pd(r00,vftabscale);
 328             vfitab           = _mm256_cvttpd_epi32(rt);
 329             vfeps            = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
 330             vfitab           = _mm_slli_epi32(vfitab,3);
 331
 332             /* CUBIC SPLINE TABLE DISPERSION */
 333             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 334             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 335             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
 336             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
 337             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
 338             Heps             = _mm256_mul_pd(vfeps,H);
 339             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
 340             VV               = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
 341             vvdw6            = _mm256_mul_pd(c6_00,VV);
 342             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
 343             fvdw6            = _mm256_mul_pd(c6_00,FF);
 344
 345             /* CUBIC SPLINE TABLE REPULSION */
 346             vfitab           = _mm_add_epi32(vfitab,ifour);
 347             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 348             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 349             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
 350             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
 351             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
 352             Heps             = _mm256_mul_pd(vfeps,H);
 353             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
 354             VV               = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
 355             vvdw12           = _mm256_mul_pd(c12_00,VV);
 356             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
 357             fvdw12           = _mm256_mul_pd(c12_00,FF);
 358             vvdw             = _mm256_add_pd(vvdw12,vvdw6);
 359             fvdw             = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
 360
 361             /* Update potential sum for this i atom from the interaction with this j atom. */
 362             vvdwsum          = _mm256_add_pd(vvdwsum,vvdw);
 363
 364             fscal            = fvdw;
 365
 366             /* Calculate temporary vectorial force */
 367             tx               = _mm256_mul_pd(fscal,dx00);
 368             ty               = _mm256_mul_pd(fscal,dy00);
 369             tz               = _mm256_mul_pd(fscal,dz00);
 370
 371             /* Update vectorial force */
 372             fix0             = _mm256_add_pd(fix0,tx);
 373             fiy0             = _mm256_add_pd(fiy0,ty);
 374             fiz0             = _mm256_add_pd(fiz0,tz);
 375
 376             fjx0             = _mm256_add_pd(fjx0,tx);
 377             fjy0             = _mm256_add_pd(fjy0,ty);
 378             fjz0             = _mm256_add_pd(fjz0,tz);
 379
 380             /**************************
 381              * CALCULATE INTERACTIONS *
 382              **************************/
 383
 384             /* COULOMB ELECTROSTATICS */
 385             velec            = _mm256_mul_pd(qq11,rinv11);
 386             felec            = _mm256_mul_pd(velec,rinvsq11);
 387
 388             /* Update potential sum for this i atom from the interaction with this j atom. */
 389             velecsum         = _mm256_add_pd(velecsum,velec);
 390
 391             fscal            = felec;
 392
 393             /* Calculate temporary vectorial force */
 394             tx               = _mm256_mul_pd(fscal,dx11);
 395             ty               = _mm256_mul_pd(fscal,dy11);
 396             tz               = _mm256_mul_pd(fscal,dz11);
 397
 398             /* Update vectorial force */
 399             fix1             = _mm256_add_pd(fix1,tx);
 400             fiy1             = _mm256_add_pd(fiy1,ty);
 401             fiz1             = _mm256_add_pd(fiz1,tz);
 402
 403             fjx1             = _mm256_add_pd(fjx1,tx);
 404             fjy1             = _mm256_add_pd(fjy1,ty);
 405             fjz1             = _mm256_add_pd(fjz1,tz);
 406
 407             /**************************
 408              * CALCULATE INTERACTIONS *
 409              **************************/
 410
 411             /* COULOMB ELECTROSTATICS */
 412             velec            = _mm256_mul_pd(qq12,rinv12);
 413             felec            = _mm256_mul_pd(velec,rinvsq12);
 414
 415             /* Update potential sum for this i atom from the interaction with this j atom. */
 416             velecsum         = _mm256_add_pd(velecsum,velec);
 417
 418             fscal            = felec;
 419
 420             /* Calculate temporary vectorial force */
 421             tx               = _mm256_mul_pd(fscal,dx12);
 422             ty               = _mm256_mul_pd(fscal,dy12);
 423             tz               = _mm256_mul_pd(fscal,dz12);
 424
 425             /* Update vectorial force */
 426             fix1             = _mm256_add_pd(fix1,tx);
 427             fiy1             = _mm256_add_pd(fiy1,ty);
 428             fiz1             = _mm256_add_pd(fiz1,tz);
 429
 430             fjx2             = _mm256_add_pd(fjx2,tx);
 431             fjy2             = _mm256_add_pd(fjy2,ty);
 432             fjz2             = _mm256_add_pd(fjz2,tz);
 433
 434             /**************************
 435              * CALCULATE INTERACTIONS *
 436              **************************/
 437
 438             /* COULOMB ELECTROSTATICS */
 439             velec            = _mm256_mul_pd(qq13,rinv13);
 440             felec            = _mm256_mul_pd(velec,rinvsq13);
 441
 442             /* Update potential sum for this i atom from the interaction with this j atom. */
 443             velecsum         = _mm256_add_pd(velecsum,velec);
 444
 445             fscal            = felec;
 446
 447             /* Calculate temporary vectorial force */
 448             tx               = _mm256_mul_pd(fscal,dx13);
 449             ty               = _mm256_mul_pd(fscal,dy13);
 450             tz               = _mm256_mul_pd(fscal,dz13);
 451
 452             /* Update vectorial force */
 453             fix1             = _mm256_add_pd(fix1,tx);
 454             fiy1             = _mm256_add_pd(fiy1,ty);
 455             fiz1             = _mm256_add_pd(fiz1,tz);
 456
 457             fjx3             = _mm256_add_pd(fjx3,tx);
 458             fjy3             = _mm256_add_pd(fjy3,ty);
 459             fjz3             = _mm256_add_pd(fjz3,tz);
 460
 461             /**************************
 462              * CALCULATE INTERACTIONS *
 463              **************************/
 464
 465             /* COULOMB ELECTROSTATICS */
 466             velec            = _mm256_mul_pd(qq21,rinv21);
 467             felec            = _mm256_mul_pd(velec,rinvsq21);
 468
 469             /* Update potential sum for this i atom from the interaction with this j atom. */
 470             velecsum         = _mm256_add_pd(velecsum,velec);
 471
 472             fscal            = felec;
 473
 474             /* Calculate temporary vectorial force */
 475             tx               = _mm256_mul_pd(fscal,dx21);
 476             ty               = _mm256_mul_pd(fscal,dy21);
 477             tz               = _mm256_mul_pd(fscal,dz21);
 478
 479             /* Update vectorial force */
 480             fix2             = _mm256_add_pd(fix2,tx);
 481             fiy2             = _mm256_add_pd(fiy2,ty);
 482             fiz2             = _mm256_add_pd(fiz2,tz);
 483
 484             fjx1             = _mm256_add_pd(fjx1,tx);
 485             fjy1             = _mm256_add_pd(fjy1,ty);
 486             fjz1             = _mm256_add_pd(fjz1,tz);
 487
 488             /**************************
 489              * CALCULATE INTERACTIONS *
 490              **************************/
 491
 492             /* COULOMB ELECTROSTATICS */
 493             velec            = _mm256_mul_pd(qq22,rinv22);
 494             felec            = _mm256_mul_pd(velec,rinvsq22);
 495
 496             /* Update potential sum for this i atom from the interaction with this j atom. */
 497             velecsum         = _mm256_add_pd(velecsum,velec);
 498
 499             fscal            = felec;
 500
 501             /* Calculate temporary vectorial force */
 502             tx               = _mm256_mul_pd(fscal,dx22);
 503             ty               = _mm256_mul_pd(fscal,dy22);
 504             tz               = _mm256_mul_pd(fscal,dz22);
 505
 506             /* Update vectorial force */
 507             fix2             = _mm256_add_pd(fix2,tx);
 508             fiy2             = _mm256_add_pd(fiy2,ty);
 509             fiz2             = _mm256_add_pd(fiz2,tz);
 510
 511             fjx2             = _mm256_add_pd(fjx2,tx);
 512             fjy2             = _mm256_add_pd(fjy2,ty);
 513             fjz2             = _mm256_add_pd(fjz2,tz);
 514
 515             /**************************
 516              * CALCULATE INTERACTIONS *
 517              **************************/
 518
 519             /* COULOMB ELECTROSTATICS */
 520             velec            = _mm256_mul_pd(qq23,rinv23);
 521             felec            = _mm256_mul_pd(velec,rinvsq23);
 522
 523             /* Update potential sum for this i atom from the interaction with this j atom. */
 524             velecsum         = _mm256_add_pd(velecsum,velec);
 525
 526             fscal            = felec;
 527
 528             /* Calculate temporary vectorial force */
 529             tx               = _mm256_mul_pd(fscal,dx23);
 530             ty               = _mm256_mul_pd(fscal,dy23);
 531             tz               = _mm256_mul_pd(fscal,dz23);
 532
 533             /* Update vectorial force */
 534             fix2             = _mm256_add_pd(fix2,tx);
 535             fiy2             = _mm256_add_pd(fiy2,ty);
 536             fiz2             = _mm256_add_pd(fiz2,tz);
 537
 538             fjx3             = _mm256_add_pd(fjx3,tx);
 539             fjy3             = _mm256_add_pd(fjy3,ty);
 540             fjz3             = _mm256_add_pd(fjz3,tz);
 541
 542             /**************************
 543              * CALCULATE INTERACTIONS *
 544              **************************/
 545
 546             /* COULOMB ELECTROSTATICS */
 547             velec            = _mm256_mul_pd(qq31,rinv31);
 548             felec            = _mm256_mul_pd(velec,rinvsq31);
 549
 550             /* Update potential sum for this i atom from the interaction with this j atom. */
 551             velecsum         = _mm256_add_pd(velecsum,velec);
 552
 553             fscal            = felec;
 554
 555             /* Calculate temporary vectorial force */
 556             tx               = _mm256_mul_pd(fscal,dx31);
 557             ty               = _mm256_mul_pd(fscal,dy31);
 558             tz               = _mm256_mul_pd(fscal,dz31);
 559
 560             /* Update vectorial force */
 561             fix3             = _mm256_add_pd(fix3,tx);
 562             fiy3             = _mm256_add_pd(fiy3,ty);
 563             fiz3             = _mm256_add_pd(fiz3,tz);
 564
 565             fjx1             = _mm256_add_pd(fjx1,tx);
 566             fjy1             = _mm256_add_pd(fjy1,ty);
 567             fjz1             = _mm256_add_pd(fjz1,tz);
 568
 569             /**************************
 570              * CALCULATE INTERACTIONS *
 571              **************************/
 572
 573             /* COULOMB ELECTROSTATICS */
 574             velec            = _mm256_mul_pd(qq32,rinv32);
 575             felec            = _mm256_mul_pd(velec,rinvsq32);
 576
 577             /* Update potential sum for this i atom from the interaction with this j atom. */
 578             velecsum         = _mm256_add_pd(velecsum,velec);
 579
 580             fscal            = felec;
 581
 582             /* Calculate temporary vectorial force */
 583             tx               = _mm256_mul_pd(fscal,dx32);
 584             ty               = _mm256_mul_pd(fscal,dy32);
 585             tz               = _mm256_mul_pd(fscal,dz32);
 586
 587             /* Update vectorial force */
 588             fix3             = _mm256_add_pd(fix3,tx);
 589             fiy3             = _mm256_add_pd(fiy3,ty);
 590             fiz3             = _mm256_add_pd(fiz3,tz);
 591
 592             fjx2             = _mm256_add_pd(fjx2,tx);
 593             fjy2             = _mm256_add_pd(fjy2,ty);
 594             fjz2             = _mm256_add_pd(fjz2,tz);
 595
 596             /**************************
 597              * CALCULATE INTERACTIONS *
 598              **************************/
 599
 600             /* COULOMB ELECTROSTATICS */
 601             velec            = _mm256_mul_pd(qq33,rinv33);
 602             felec            = _mm256_mul_pd(velec,rinvsq33);
 603
 604             /* Update potential sum for this i atom from the interaction with this j atom. */
 605             velecsum         = _mm256_add_pd(velecsum,velec);
 606
 607             fscal            = felec;
 608
 609             /* Calculate temporary vectorial force */
 610             tx               = _mm256_mul_pd(fscal,dx33);
 611             ty               = _mm256_mul_pd(fscal,dy33);
 612             tz               = _mm256_mul_pd(fscal,dz33);
 613
 614             /* Update vectorial force */
 615             fix3             = _mm256_add_pd(fix3,tx);
 616             fiy3             = _mm256_add_pd(fiy3,ty);
 617             fiz3             = _mm256_add_pd(fiz3,tz);
 618
 619             fjx3             = _mm256_add_pd(fjx3,tx);
 620             fjy3             = _mm256_add_pd(fjy3,ty);
 621             fjz3             = _mm256_add_pd(fjz3,tz);
 622
 623             fjptrA             = f+j_coord_offsetA;
 624             fjptrB             = f+j_coord_offsetB;
 625             fjptrC             = f+j_coord_offsetC;
 626             fjptrD             = f+j_coord_offsetD;
 627
 628             gmx_mm256_decrement_4rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
 629                                                       fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
 630                                                       fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
 631
 632             /* Inner loop uses 302 flops */
 633         }
 634
 635         if(jidx<j_index_end)
 636         {
 637
 638             /* Get j neighbor index, and coordinate index */
 639             jnrlistA         = jjnr[jidx];
 640             jnrlistB         = jjnr[jidx+1];
 641             jnrlistC         = jjnr[jidx+2];
 642             jnrlistD         = jjnr[jidx+3];
 643             /* Sign of each element will be negative for non-real atoms.
 644              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 645              * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
 646              */
 647             tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 648
 649             tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
 650             tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
 651             dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
 652
 653             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 654             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 655             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 656             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 657             j_coord_offsetA  = DIM*jnrA;
 658             j_coord_offsetB  = DIM*jnrB;
 659             j_coord_offsetC  = DIM*jnrC;
 660             j_coord_offsetD  = DIM*jnrD;
 661
 662             /* load j atom coordinates */
 663             gmx_mm256_load_4rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 664                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 665                                                  &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
 666                                                  &jy2,&jz2,&jx3,&jy3,&jz3);
 667
 668             /* Calculate displacement vector */
 669             dx00             = _mm256_sub_pd(ix0,jx0);
 670             dy00             = _mm256_sub_pd(iy0,jy0);
 671             dz00             = _mm256_sub_pd(iz0,jz0);
 672             dx11             = _mm256_sub_pd(ix1,jx1);
 673             dy11             = _mm256_sub_pd(iy1,jy1);
 674             dz11             = _mm256_sub_pd(iz1,jz1);
 675             dx12             = _mm256_sub_pd(ix1,jx2);
 676             dy12             = _mm256_sub_pd(iy1,jy2);
 677             dz12             = _mm256_sub_pd(iz1,jz2);
 678             dx13             = _mm256_sub_pd(ix1,jx3);
 679             dy13             = _mm256_sub_pd(iy1,jy3);
 680             dz13             = _mm256_sub_pd(iz1,jz3);
 681             dx21             = _mm256_sub_pd(ix2,jx1);
 682             dy21             = _mm256_sub_pd(iy2,jy1);
 683             dz21             = _mm256_sub_pd(iz2,jz1);
 684             dx22             = _mm256_sub_pd(ix2,jx2);
 685             dy22             = _mm256_sub_pd(iy2,jy2);
 686             dz22             = _mm256_sub_pd(iz2,jz2);
 687             dx23             = _mm256_sub_pd(ix2,jx3);
 688             dy23             = _mm256_sub_pd(iy2,jy3);
 689             dz23             = _mm256_sub_pd(iz2,jz3);
 690             dx31             = _mm256_sub_pd(ix3,jx1);
 691             dy31             = _mm256_sub_pd(iy3,jy1);
 692             dz31             = _mm256_sub_pd(iz3,jz1);
 693             dx32             = _mm256_sub_pd(ix3,jx2);
 694             dy32             = _mm256_sub_pd(iy3,jy2);
 695             dz32             = _mm256_sub_pd(iz3,jz2);
 696             dx33             = _mm256_sub_pd(ix3,jx3);
 697             dy33             = _mm256_sub_pd(iy3,jy3);
 698             dz33             = _mm256_sub_pd(iz3,jz3);
 699
 700             /* Calculate squared distance and things based on it */
 701             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
 702             rsq11            = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
 703             rsq12            = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
 704             rsq13            = gmx_mm256_calc_rsq_pd(dx13,dy13,dz13);
 705             rsq21            = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
 706             rsq22            = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
 707             rsq23            = gmx_mm256_calc_rsq_pd(dx23,dy23,dz23);
 708             rsq31            = gmx_mm256_calc_rsq_pd(dx31,dy31,dz31);
 709             rsq32            = gmx_mm256_calc_rsq_pd(dx32,dy32,dz32);
 710             rsq33            = gmx_mm256_calc_rsq_pd(dx33,dy33,dz33);
 711
 712             rinv00           = gmx_mm256_invsqrt_pd(rsq00);
 713             rinv11           = gmx_mm256_invsqrt_pd(rsq11);
 714             rinv12           = gmx_mm256_invsqrt_pd(rsq12);
 715             rinv13           = gmx_mm256_invsqrt_pd(rsq13);
 716             rinv21           = gmx_mm256_invsqrt_pd(rsq21);
 717             rinv22           = gmx_mm256_invsqrt_pd(rsq22);
 718             rinv23           = gmx_mm256_invsqrt_pd(rsq23);
 719             rinv31           = gmx_mm256_invsqrt_pd(rsq31);
 720             rinv32           = gmx_mm256_invsqrt_pd(rsq32);
 721             rinv33           = gmx_mm256_invsqrt_pd(rsq33);
 722
 723             rinvsq11         = _mm256_mul_pd(rinv11,rinv11);
 724             rinvsq12         = _mm256_mul_pd(rinv12,rinv12);
 725             rinvsq13         = _mm256_mul_pd(rinv13,rinv13);
 726             rinvsq21         = _mm256_mul_pd(rinv21,rinv21);
 727             rinvsq22         = _mm256_mul_pd(rinv22,rinv22);
 728             rinvsq23         = _mm256_mul_pd(rinv23,rinv23);
 729             rinvsq31         = _mm256_mul_pd(rinv31,rinv31);
 730             rinvsq32         = _mm256_mul_pd(rinv32,rinv32);
 731             rinvsq33         = _mm256_mul_pd(rinv33,rinv33);
 732
 733             fjx0             = _mm256_setzero_pd();
 734             fjy0             = _mm256_setzero_pd();
 735             fjz0             = _mm256_setzero_pd();
 736             fjx1             = _mm256_setzero_pd();
 737             fjy1             = _mm256_setzero_pd();
 738             fjz1             = _mm256_setzero_pd();
 739             fjx2             = _mm256_setzero_pd();
 740             fjy2             = _mm256_setzero_pd();
 741             fjz2             = _mm256_setzero_pd();
 742             fjx3             = _mm256_setzero_pd();
 743             fjy3             = _mm256_setzero_pd();
 744             fjz3             = _mm256_setzero_pd();
 745
 746             /**************************
 747              * CALCULATE INTERACTIONS *
 748              **************************/
 749
 750             r00              = _mm256_mul_pd(rsq00,rinv00);
 751             r00              = _mm256_andnot_pd(dummy_mask,r00);
 752
 753             /* Calculate table index by multiplying r with table scale and truncate to integer */
 754             rt               = _mm256_mul_pd(r00,vftabscale);
 755             vfitab           = _mm256_cvttpd_epi32(rt);
 756             vfeps            = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
 757             vfitab           = _mm_slli_epi32(vfitab,3);
 758
 759             /* CUBIC SPLINE TABLE DISPERSION */
 760             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 761             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 762             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
 763             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
 764             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
 765             Heps             = _mm256_mul_pd(vfeps,H);
 766             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
 767             VV               = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
 768             vvdw6            = _mm256_mul_pd(c6_00,VV);
 769             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
 770             fvdw6            = _mm256_mul_pd(c6_00,FF);
 771
 772             /* CUBIC SPLINE TABLE REPULSION */
 773             vfitab           = _mm_add_epi32(vfitab,ifour);
 774             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 775             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 776             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
 777             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
 778             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
 779             Heps             = _mm256_mul_pd(vfeps,H);
 780             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
 781             VV               = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
 782             vvdw12           = _mm256_mul_pd(c12_00,VV);
 783             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
 784             fvdw12           = _mm256_mul_pd(c12_00,FF);
 785             vvdw             = _mm256_add_pd(vvdw12,vvdw6);
 786             fvdw             = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
 787
 788             /* Update potential sum for this i atom from the interaction with this j atom. */
 789             vvdw             = _mm256_andnot_pd(dummy_mask,vvdw);
 790             vvdwsum          = _mm256_add_pd(vvdwsum,vvdw);
 791
 792             fscal            = fvdw;
 793
 794             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 795
 796             /* Calculate temporary vectorial force */
 797             tx               = _mm256_mul_pd(fscal,dx00);
 798             ty               = _mm256_mul_pd(fscal,dy00);
 799             tz               = _mm256_mul_pd(fscal,dz00);
 800
 801             /* Update vectorial force */
 802             fix0             = _mm256_add_pd(fix0,tx);
 803             fiy0             = _mm256_add_pd(fiy0,ty);
 804             fiz0             = _mm256_add_pd(fiz0,tz);
 805
 806             fjx0             = _mm256_add_pd(fjx0,tx);
 807             fjy0             = _mm256_add_pd(fjy0,ty);
 808             fjz0             = _mm256_add_pd(fjz0,tz);
 809
 810             /**************************
 811              * CALCULATE INTERACTIONS *
 812              **************************/
 813
 814             /* COULOMB ELECTROSTATICS */
 815             velec            = _mm256_mul_pd(qq11,rinv11);
 816             felec            = _mm256_mul_pd(velec,rinvsq11);
 817
 818             /* Update potential sum for this i atom from the interaction with this j atom. */
 819             velec            = _mm256_andnot_pd(dummy_mask,velec);
 820             velecsum         = _mm256_add_pd(velecsum,velec);
 821
 822             fscal            = felec;
 823
 824             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 825
 826             /* Calculate temporary vectorial force */
 827             tx               = _mm256_mul_pd(fscal,dx11);
 828             ty               = _mm256_mul_pd(fscal,dy11);
 829             tz               = _mm256_mul_pd(fscal,dz11);
 830
 831             /* Update vectorial force */
 832             fix1             = _mm256_add_pd(fix1,tx);
 833             fiy1             = _mm256_add_pd(fiy1,ty);
 834             fiz1             = _mm256_add_pd(fiz1,tz);
 835
 836             fjx1             = _mm256_add_pd(fjx1,tx);
 837             fjy1             = _mm256_add_pd(fjy1,ty);
 838             fjz1             = _mm256_add_pd(fjz1,tz);
 839
 840             /**************************
 841              * CALCULATE INTERACTIONS *
 842              **************************/
 843
 844             /* COULOMB ELECTROSTATICS */
 845             velec            = _mm256_mul_pd(qq12,rinv12);
 846             felec            = _mm256_mul_pd(velec,rinvsq12);
 847
 848             /* Update potential sum for this i atom from the interaction with this j atom. */
 849             velec            = _mm256_andnot_pd(dummy_mask,velec);
 850             velecsum         = _mm256_add_pd(velecsum,velec);
 851
 852             fscal            = felec;
 853
 854             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 855
 856             /* Calculate temporary vectorial force */
 857             tx               = _mm256_mul_pd(fscal,dx12);
 858             ty               = _mm256_mul_pd(fscal,dy12);
 859             tz               = _mm256_mul_pd(fscal,dz12);
 860
 861             /* Update vectorial force */
 862             fix1             = _mm256_add_pd(fix1,tx);
 863             fiy1             = _mm256_add_pd(fiy1,ty);
 864             fiz1             = _mm256_add_pd(fiz1,tz);
 865
 866             fjx2             = _mm256_add_pd(fjx2,tx);
 867             fjy2             = _mm256_add_pd(fjy2,ty);
 868             fjz2             = _mm256_add_pd(fjz2,tz);
 869
 870             /**************************
 871              * CALCULATE INTERACTIONS *
 872              **************************/
 873
 874             /* COULOMB ELECTROSTATICS */
 875             velec            = _mm256_mul_pd(qq13,rinv13);
 876             felec            = _mm256_mul_pd(velec,rinvsq13);
 877
 878             /* Update potential sum for this i atom from the interaction with this j atom. */
 879             velec            = _mm256_andnot_pd(dummy_mask,velec);
 880             velecsum         = _mm256_add_pd(velecsum,velec);
 881
 882             fscal            = felec;
 883
 884             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 885
 886             /* Calculate temporary vectorial force */
 887             tx               = _mm256_mul_pd(fscal,dx13);
 888             ty               = _mm256_mul_pd(fscal,dy13);
 889             tz               = _mm256_mul_pd(fscal,dz13);
 890
 891             /* Update vectorial force */
 892             fix1             = _mm256_add_pd(fix1,tx);
 893             fiy1             = _mm256_add_pd(fiy1,ty);
 894             fiz1             = _mm256_add_pd(fiz1,tz);
 895
 896             fjx3             = _mm256_add_pd(fjx3,tx);
 897             fjy3             = _mm256_add_pd(fjy3,ty);
 898             fjz3             = _mm256_add_pd(fjz3,tz);
 899
 900             /**************************
 901              * CALCULATE INTERACTIONS *
 902              **************************/
 903
 904             /* COULOMB ELECTROSTATICS */
 905             velec            = _mm256_mul_pd(qq21,rinv21);
 906             felec            = _mm256_mul_pd(velec,rinvsq21);
 907
 908             /* Update potential sum for this i atom from the interaction with this j atom. */
 909             velec            = _mm256_andnot_pd(dummy_mask,velec);
 910             velecsum         = _mm256_add_pd(velecsum,velec);
 911
 912             fscal            = felec;
 913
 914             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 915
 916             /* Calculate temporary vectorial force */
 917             tx               = _mm256_mul_pd(fscal,dx21);
 918             ty               = _mm256_mul_pd(fscal,dy21);
 919             tz               = _mm256_mul_pd(fscal,dz21);
 920
 921             /* Update vectorial force */
 922             fix2             = _mm256_add_pd(fix2,tx);
 923             fiy2             = _mm256_add_pd(fiy2,ty);
 924             fiz2             = _mm256_add_pd(fiz2,tz);
 925
 926             fjx1             = _mm256_add_pd(fjx1,tx);
 927             fjy1             = _mm256_add_pd(fjy1,ty);
 928             fjz1             = _mm256_add_pd(fjz1,tz);
 929
 930             /**************************
 931              * CALCULATE INTERACTIONS *
 932              **************************/
 933
 934             /* COULOMB ELECTROSTATICS */
 935             velec            = _mm256_mul_pd(qq22,rinv22);
 936             felec            = _mm256_mul_pd(velec,rinvsq22);
 937
 938             /* Update potential sum for this i atom from the interaction with this j atom. */
 939             velec            = _mm256_andnot_pd(dummy_mask,velec);
 940             velecsum         = _mm256_add_pd(velecsum,velec);
 941
 942             fscal            = felec;
 943
 944             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 945
 946             /* Calculate temporary vectorial force */
 947             tx               = _mm256_mul_pd(fscal,dx22);
 948             ty               = _mm256_mul_pd(fscal,dy22);
 949             tz               = _mm256_mul_pd(fscal,dz22);
 950
 951             /* Update vectorial force */
 952             fix2             = _mm256_add_pd(fix2,tx);
 953             fiy2             = _mm256_add_pd(fiy2,ty);
 954             fiz2             = _mm256_add_pd(fiz2,tz);
 955
 956             fjx2             = _mm256_add_pd(fjx2,tx);
 957             fjy2             = _mm256_add_pd(fjy2,ty);
 958             fjz2             = _mm256_add_pd(fjz2,tz);
 959
 960             /**************************
 961              * CALCULATE INTERACTIONS *
 962              **************************/
 963
 964             /* COULOMB ELECTROSTATICS */
 965             velec            = _mm256_mul_pd(qq23,rinv23);
 966             felec            = _mm256_mul_pd(velec,rinvsq23);
 967
 968             /* Update potential sum for this i atom from the interaction with this j atom. */
 969             velec            = _mm256_andnot_pd(dummy_mask,velec);
 970             velecsum         = _mm256_add_pd(velecsum,velec);
 971
 972             fscal            = felec;
 973
 974             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 975
 976             /* Calculate temporary vectorial force */
 977             tx               = _mm256_mul_pd(fscal,dx23);
 978             ty               = _mm256_mul_pd(fscal,dy23);
 979             tz               = _mm256_mul_pd(fscal,dz23);
 980
 981             /* Update vectorial force */
 982             fix2             = _mm256_add_pd(fix2,tx);
 983             fiy2             = _mm256_add_pd(fiy2,ty);
 984             fiz2             = _mm256_add_pd(fiz2,tz);
 985
 986             fjx3             = _mm256_add_pd(fjx3,tx);
 987             fjy3             = _mm256_add_pd(fjy3,ty);
 988             fjz3             = _mm256_add_pd(fjz3,tz);
 989
 990             /**************************
 991              * CALCULATE INTERACTIONS *
 992              **************************/
 993
 994             /* COULOMB ELECTROSTATICS */
 995             velec            = _mm256_mul_pd(qq31,rinv31);
 996             felec            = _mm256_mul_pd(velec,rinvsq31);
 997
 998             /* Update potential sum for this i atom from the interaction with this j atom. */
 999             velec            = _mm256_andnot_pd(dummy_mask,velec);
1000             velecsum         = _mm256_add_pd(velecsum,velec);
1001
1002             fscal            = felec;
1003
1004             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
1005
1006             /* Calculate temporary vectorial force */
1007             tx               = _mm256_mul_pd(fscal,dx31);
1008             ty               = _mm256_mul_pd(fscal,dy31);
1009             tz               = _mm256_mul_pd(fscal,dz31);
1010
1011             /* Update vectorial force */
1012             fix3             = _mm256_add_pd(fix3,tx);
1013             fiy3             = _mm256_add_pd(fiy3,ty);
1014             fiz3             = _mm256_add_pd(fiz3,tz);
1015
1016             fjx1             = _mm256_add_pd(fjx1,tx);
1017             fjy1             = _mm256_add_pd(fjy1,ty);
1018             fjz1             = _mm256_add_pd(fjz1,tz);
1019
1020             /**************************
1021              * CALCULATE INTERACTIONS *
1022              **************************/
1023
1024             /* COULOMB ELECTROSTATICS */
1025             velec            = _mm256_mul_pd(qq32,rinv32);
1026             felec            = _mm256_mul_pd(velec,rinvsq32);
1027
1028             /* Update potential sum for this i atom from the interaction with this j atom. */
1029             velec            = _mm256_andnot_pd(dummy_mask,velec);
1030             velecsum         = _mm256_add_pd(velecsum,velec);
1031
1032             fscal            = felec;
1033
1034             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
1035
1036             /* Calculate temporary vectorial force */
1037             tx               = _mm256_mul_pd(fscal,dx32);
1038             ty               = _mm256_mul_pd(fscal,dy32);
1039             tz               = _mm256_mul_pd(fscal,dz32);
1040
1041             /* Update vectorial force */
1042             fix3             = _mm256_add_pd(fix3,tx);
1043             fiy3             = _mm256_add_pd(fiy3,ty);
1044             fiz3             = _mm256_add_pd(fiz3,tz);
1045
1046             fjx2             = _mm256_add_pd(fjx2,tx);
1047             fjy2             = _mm256_add_pd(fjy2,ty);
1048             fjz2             = _mm256_add_pd(fjz2,tz);
1049
1050             /**************************
1051              * CALCULATE INTERACTIONS *
1052              **************************/
1053
1054             /* COULOMB ELECTROSTATICS */
1055             velec            = _mm256_mul_pd(qq33,rinv33);
1056             felec            = _mm256_mul_pd(velec,rinvsq33);
1057
1058             /* Update potential sum for this i atom from the interaction with this j atom. */
1059             velec            = _mm256_andnot_pd(dummy_mask,velec);
1060             velecsum         = _mm256_add_pd(velecsum,velec);
1061
1062             fscal            = felec;
1063
1064             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
1065
1066             /* Calculate temporary vectorial force */
1067             tx               = _mm256_mul_pd(fscal,dx33);
1068             ty               = _mm256_mul_pd(fscal,dy33);
1069             tz               = _mm256_mul_pd(fscal,dz33);
1070
1071             /* Update vectorial force */
1072             fix3             = _mm256_add_pd(fix3,tx);
1073             fiy3             = _mm256_add_pd(fiy3,ty);
1074             fiz3             = _mm256_add_pd(fiz3,tz);
1075
1076             fjx3             = _mm256_add_pd(fjx3,tx);
1077             fjy3             = _mm256_add_pd(fjy3,ty);
1078             fjz3             = _mm256_add_pd(fjz3,tz);
1079
1080             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1081             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1082             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1083             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1084
1085             gmx_mm256_decrement_4rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
1086                                                       fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1087                                                       fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1088
1089             /* Inner loop uses 303 flops */
1090         }
1091
1092         /* End of innermost loop */
1093
1094         gmx_mm256_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1095                                                  f+i_coord_offset,fshift+i_shift_offset);
1096
1097         ggid                        = gid[iidx];
1098         /* Update potential energies */
1099         gmx_mm256_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
1100         gmx_mm256_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
1101
1102         /* Increment number of inner iterations */
1103         inneriter                  += j_index_end - j_index_start;
1104
1105         /* Outer loop uses 26 flops */
1106     }
1107
1108     /* Increment number of outer iterations */
1109     outeriter        += nri;
1110
1111     /* Update outer/inner flops */
1112
1113     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*303);
1114 }
1115 /*
1116  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwCSTab_GeomW4W4_F_avx_256_double
1117  * Electrostatics interaction: Coulomb
1118  * VdW interaction:            CubicSplineTable
1119  * Geometry:                   Water4-Water4
1120  * Calculate force/pot:        Force
1121  */
1122 void
1123 nb_kernel_ElecCoul_VdwCSTab_GeomW4W4_F_avx_256_double
1124                     (t_nblist                    * gmx_restrict       nlist,
1125                      rvec                        * gmx_restrict          xx,
1126                      rvec                        * gmx_restrict          ff,
1127                      t_forcerec                  * gmx_restrict          fr,
1128                      t_mdatoms                   * gmx_restrict     mdatoms,
1129                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1130                      t_nrnb                      * gmx_restrict        nrnb)
1131 {
1132     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1133      * just 0 for non-waters.
1134      * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
1135      * jnr indices corresponding to data put in the four positions in the SIMD register.
1136      */
1137     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
1138     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1139     int              jnrA,jnrB,jnrC,jnrD;
1140     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1141     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
1142     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1143     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
1144     real             rcutoff_scalar;
1145     real             *shiftvec,*fshift,*x,*f;
1146     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
1147     real             scratch[4*DIM];
1148     __m256d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1149     real *           vdwioffsetptr0;
1150     __m256d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1151     real *           vdwioffsetptr1;
1152     __m256d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1153     real *           vdwioffsetptr2;
1154     __m256d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1155     real *           vdwioffsetptr3;
1156     __m256d          ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1157     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
1158     __m256d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1159     int              vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1160     __m256d          jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1161     int              vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1162     __m256d          jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1163     int              vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
1164     __m256d          jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1165     __m256d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1166     __m256d          dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1167     __m256d          dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1168     __m256d          dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1169     __m256d          dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1170     __m256d          dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1171     __m256d          dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1172     __m256d          dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1173     __m256d          dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1174     __m256d          dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1175     __m256d          velec,felec,velecsum,facel,crf,krf,krf2;
1176     real             *charge;
1177     int              nvdwtype;
1178     __m256d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1179     int              *vdwtype;
1180     real             *vdwparam;
1181     __m256d          one_sixth   = _mm256_set1_pd(1.0/6.0);
1182     __m256d          one_twelfth = _mm256_set1_pd(1.0/12.0);
1183     __m128i          vfitab;
1184     __m128i          ifour       = _mm_set1_epi32(4);
1185     __m256d          rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
1186     real             *vftab;
1187     __m256d          dummy_mask,cutoff_mask;
1188     __m128           tmpmask0,tmpmask1;
1189     __m256d          signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
1190     __m256d          one     = _mm256_set1_pd(1.0);
1191     __m256d          two     = _mm256_set1_pd(2.0);
1192     x                = xx[0];
1193     f                = ff[0];
1194
1195     nri              = nlist->nri;
1196     iinr             = nlist->iinr;
1197     jindex           = nlist->jindex;
1198     jjnr             = nlist->jjnr;
1199     shiftidx         = nlist->shift;
1200     gid              = nlist->gid;
1201     shiftvec         = fr->shift_vec[0];
1202     fshift           = fr->fshift[0];
1203     facel            = _mm256_set1_pd(fr->epsfac);
1204     charge           = mdatoms->chargeA;
1205     nvdwtype         = fr->ntype;
1206     vdwparam         = fr->nbfp;
1207     vdwtype          = mdatoms->typeA;
1208
1209     vftab            = kernel_data->table_vdw->data;
1210     vftabscale       = _mm256_set1_pd(kernel_data->table_vdw->scale);
1211
1212     /* Setup water-specific parameters */
1213     inr              = nlist->iinr[0];
1214     iq1              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
1215     iq2              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
1216     iq3              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+3]));
1217     vdwioffsetptr0   = vdwparam+2*nvdwtype*vdwtype[inr+0];
1218
1219     jq1              = _mm256_set1_pd(charge[inr+1]);
1220     jq2              = _mm256_set1_pd(charge[inr+2]);
1221     jq3              = _mm256_set1_pd(charge[inr+3]);
1222     vdwjidx0A        = 2*vdwtype[inr+0];
1223     c6_00            = _mm256_set1_pd(vdwioffsetptr0[vdwjidx0A]);
1224     c12_00           = _mm256_set1_pd(vdwioffsetptr0[vdwjidx0A+1]);
1225     qq11             = _mm256_mul_pd(iq1,jq1);
1226     qq12             = _mm256_mul_pd(iq1,jq2);
1227     qq13             = _mm256_mul_pd(iq1,jq3);
1228     qq21             = _mm256_mul_pd(iq2,jq1);
1229     qq22             = _mm256_mul_pd(iq2,jq2);
1230     qq23             = _mm256_mul_pd(iq2,jq3);
1231     qq31             = _mm256_mul_pd(iq3,jq1);
1232     qq32             = _mm256_mul_pd(iq3,jq2);
1233     qq33             = _mm256_mul_pd(iq3,jq3);
1234
1235     /* Avoid stupid compiler warnings */
1236     jnrA = jnrB = jnrC = jnrD = 0;
1237     j_coord_offsetA = 0;
1238     j_coord_offsetB = 0;
1239     j_coord_offsetC = 0;
1240     j_coord_offsetD = 0;
1241
1242     outeriter        = 0;
1243     inneriter        = 0;
1244
1245     for(iidx=0;iidx<4*DIM;iidx++)
1246     {
1247         scratch[iidx] = 0.0;
1248     }
1249
1250     /* Start outer loop over neighborlists */
1251     for(iidx=0; iidx<nri; iidx++)
1252     {
1253         /* Load shift vector for this list */
1254         i_shift_offset   = DIM*shiftidx[iidx];
1255
1256         /* Load limits for loop over neighbors */
1257         j_index_start    = jindex[iidx];
1258         j_index_end      = jindex[iidx+1];
1259
1260         /* Get outer coordinate index */
1261         inr              = iinr[iidx];
1262         i_coord_offset   = DIM*inr;
1263
1264         /* Load i particle coords and add shift vector */
1265         gmx_mm256_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1266                                                     &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1267
1268         fix0             = _mm256_setzero_pd();
1269         fiy0             = _mm256_setzero_pd();
1270         fiz0             = _mm256_setzero_pd();
1271         fix1             = _mm256_setzero_pd();
1272         fiy1             = _mm256_setzero_pd();
1273         fiz1             = _mm256_setzero_pd();
1274         fix2             = _mm256_setzero_pd();
1275         fiy2             = _mm256_setzero_pd();
1276         fiz2             = _mm256_setzero_pd();
1277         fix3             = _mm256_setzero_pd();
1278         fiy3             = _mm256_setzero_pd();
1279         fiz3             = _mm256_setzero_pd();
1280
1281         /* Start inner kernel loop */
1282         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1283         {
1284
1285             /* Get j neighbor index, and coordinate index */
1286             jnrA             = jjnr[jidx];
1287             jnrB             = jjnr[jidx+1];
1288             jnrC             = jjnr[jidx+2];
1289             jnrD             = jjnr[jidx+3];
1290             j_coord_offsetA  = DIM*jnrA;
1291             j_coord_offsetB  = DIM*jnrB;
1292             j_coord_offsetC  = DIM*jnrC;
1293             j_coord_offsetD  = DIM*jnrD;
1294
1295             /* load j atom coordinates */
1296             gmx_mm256_load_4rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1297                                                  x+j_coord_offsetC,x+j_coord_offsetD,
1298                                                  &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1299                                                  &jy2,&jz2,&jx3,&jy3,&jz3);
1300
1301             /* Calculate displacement vector */
1302             dx00             = _mm256_sub_pd(ix0,jx0);
1303             dy00             = _mm256_sub_pd(iy0,jy0);
1304             dz00             = _mm256_sub_pd(iz0,jz0);
1305             dx11             = _mm256_sub_pd(ix1,jx1);
1306             dy11             = _mm256_sub_pd(iy1,jy1);
1307             dz11             = _mm256_sub_pd(iz1,jz1);
1308             dx12             = _mm256_sub_pd(ix1,jx2);
1309             dy12             = _mm256_sub_pd(iy1,jy2);
1310             dz12             = _mm256_sub_pd(iz1,jz2);
1311             dx13             = _mm256_sub_pd(ix1,jx3);
1312             dy13             = _mm256_sub_pd(iy1,jy3);
1313             dz13             = _mm256_sub_pd(iz1,jz3);
1314             dx21             = _mm256_sub_pd(ix2,jx1);
1315             dy21             = _mm256_sub_pd(iy2,jy1);
1316             dz21             = _mm256_sub_pd(iz2,jz1);
1317             dx22             = _mm256_sub_pd(ix2,jx2);
1318             dy22             = _mm256_sub_pd(iy2,jy2);
1319             dz22             = _mm256_sub_pd(iz2,jz2);
1320             dx23             = _mm256_sub_pd(ix2,jx3);
1321             dy23             = _mm256_sub_pd(iy2,jy3);
1322             dz23             = _mm256_sub_pd(iz2,jz3);
1323             dx31             = _mm256_sub_pd(ix3,jx1);
1324             dy31             = _mm256_sub_pd(iy3,jy1);
1325             dz31             = _mm256_sub_pd(iz3,jz1);
1326             dx32             = _mm256_sub_pd(ix3,jx2);
1327             dy32             = _mm256_sub_pd(iy3,jy2);
1328             dz32             = _mm256_sub_pd(iz3,jz2);
1329             dx33             = _mm256_sub_pd(ix3,jx3);
1330             dy33             = _mm256_sub_pd(iy3,jy3);
1331             dz33             = _mm256_sub_pd(iz3,jz3);
1332
1333             /* Calculate squared distance and things based on it */
1334             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
1335             rsq11            = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
1336             rsq12            = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
1337             rsq13            = gmx_mm256_calc_rsq_pd(dx13,dy13,dz13);
1338             rsq21            = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
1339             rsq22            = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
1340             rsq23            = gmx_mm256_calc_rsq_pd(dx23,dy23,dz23);
1341             rsq31            = gmx_mm256_calc_rsq_pd(dx31,dy31,dz31);
1342             rsq32            = gmx_mm256_calc_rsq_pd(dx32,dy32,dz32);
1343             rsq33            = gmx_mm256_calc_rsq_pd(dx33,dy33,dz33);
1344
1345             rinv00           = gmx_mm256_invsqrt_pd(rsq00);
1346             rinv11           = gmx_mm256_invsqrt_pd(rsq11);
1347             rinv12           = gmx_mm256_invsqrt_pd(rsq12);
1348             rinv13           = gmx_mm256_invsqrt_pd(rsq13);
1349             rinv21           = gmx_mm256_invsqrt_pd(rsq21);
1350             rinv22           = gmx_mm256_invsqrt_pd(rsq22);
1351             rinv23           = gmx_mm256_invsqrt_pd(rsq23);
1352             rinv31           = gmx_mm256_invsqrt_pd(rsq31);
1353             rinv32           = gmx_mm256_invsqrt_pd(rsq32);
1354             rinv33           = gmx_mm256_invsqrt_pd(rsq33);
1355
1356             rinvsq11         = _mm256_mul_pd(rinv11,rinv11);
1357             rinvsq12         = _mm256_mul_pd(rinv12,rinv12);
1358             rinvsq13         = _mm256_mul_pd(rinv13,rinv13);
1359             rinvsq21         = _mm256_mul_pd(rinv21,rinv21);
1360             rinvsq22         = _mm256_mul_pd(rinv22,rinv22);
1361             rinvsq23         = _mm256_mul_pd(rinv23,rinv23);
1362             rinvsq31         = _mm256_mul_pd(rinv31,rinv31);
1363             rinvsq32         = _mm256_mul_pd(rinv32,rinv32);
1364             rinvsq33         = _mm256_mul_pd(rinv33,rinv33);
1365
1366             fjx0             = _mm256_setzero_pd();
1367             fjy0             = _mm256_setzero_pd();
1368             fjz0             = _mm256_setzero_pd();
1369             fjx1             = _mm256_setzero_pd();
1370             fjy1             = _mm256_setzero_pd();
1371             fjz1             = _mm256_setzero_pd();
1372             fjx2             = _mm256_setzero_pd();
1373             fjy2             = _mm256_setzero_pd();
1374             fjz2             = _mm256_setzero_pd();
1375             fjx3             = _mm256_setzero_pd();
1376             fjy3             = _mm256_setzero_pd();
1377             fjz3             = _mm256_setzero_pd();
1378
1379             /**************************
1380              * CALCULATE INTERACTIONS *
1381              **************************/
1382
1383             r00              = _mm256_mul_pd(rsq00,rinv00);
1384
1385             /* Calculate table index by multiplying r with table scale and truncate to integer */
1386             rt               = _mm256_mul_pd(r00,vftabscale);
1387             vfitab           = _mm256_cvttpd_epi32(rt);
1388             vfeps            = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
1389             vfitab           = _mm_slli_epi32(vfitab,3);
1390
1391             /* CUBIC SPLINE TABLE DISPERSION */
1392             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1393             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1394             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1395             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1396             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1397             Heps             = _mm256_mul_pd(vfeps,H);
1398             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1399             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1400             fvdw6            = _mm256_mul_pd(c6_00,FF);
1401
1402             /* CUBIC SPLINE TABLE REPULSION */
1403             vfitab           = _mm_add_epi32(vfitab,ifour);
1404             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1405             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1406             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1407             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1408             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1409             Heps             = _mm256_mul_pd(vfeps,H);
1410             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1411             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1412             fvdw12           = _mm256_mul_pd(c12_00,FF);
1413             fvdw             = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
1414
1415             fscal            = fvdw;
1416
1417             /* Calculate temporary vectorial force */
1418             tx               = _mm256_mul_pd(fscal,dx00);
1419             ty               = _mm256_mul_pd(fscal,dy00);
1420             tz               = _mm256_mul_pd(fscal,dz00);
1421
1422             /* Update vectorial force */
1423             fix0             = _mm256_add_pd(fix0,tx);
1424             fiy0             = _mm256_add_pd(fiy0,ty);
1425             fiz0             = _mm256_add_pd(fiz0,tz);
1426
1427             fjx0             = _mm256_add_pd(fjx0,tx);
1428             fjy0             = _mm256_add_pd(fjy0,ty);
1429             fjz0             = _mm256_add_pd(fjz0,tz);
1430
1431             /**************************
1432              * CALCULATE INTERACTIONS *
1433              **************************/
1434
1435             /* COULOMB ELECTROSTATICS */
1436             velec            = _mm256_mul_pd(qq11,rinv11);
1437             felec            = _mm256_mul_pd(velec,rinvsq11);
1438
1439             fscal            = felec;
1440
1441             /* Calculate temporary vectorial force */
1442             tx               = _mm256_mul_pd(fscal,dx11);
1443             ty               = _mm256_mul_pd(fscal,dy11);
1444             tz               = _mm256_mul_pd(fscal,dz11);
1445
1446             /* Update vectorial force */
1447             fix1             = _mm256_add_pd(fix1,tx);
1448             fiy1             = _mm256_add_pd(fiy1,ty);
1449             fiz1             = _mm256_add_pd(fiz1,tz);
1450
1451             fjx1             = _mm256_add_pd(fjx1,tx);
1452             fjy1             = _mm256_add_pd(fjy1,ty);
1453             fjz1             = _mm256_add_pd(fjz1,tz);
1454
1455             /**************************
1456              * CALCULATE INTERACTIONS *
1457              **************************/
1458
1459             /* COULOMB ELECTROSTATICS */
1460             velec            = _mm256_mul_pd(qq12,rinv12);
1461             felec            = _mm256_mul_pd(velec,rinvsq12);
1462
1463             fscal            = felec;
1464
1465             /* Calculate temporary vectorial force */
1466             tx               = _mm256_mul_pd(fscal,dx12);
1467             ty               = _mm256_mul_pd(fscal,dy12);
1468             tz               = _mm256_mul_pd(fscal,dz12);
1469
1470             /* Update vectorial force */
1471             fix1             = _mm256_add_pd(fix1,tx);
1472             fiy1             = _mm256_add_pd(fiy1,ty);
1473             fiz1             = _mm256_add_pd(fiz1,tz);
1474
1475             fjx2             = _mm256_add_pd(fjx2,tx);
1476             fjy2             = _mm256_add_pd(fjy2,ty);
1477             fjz2             = _mm256_add_pd(fjz2,tz);
1478
1479             /**************************
1480              * CALCULATE INTERACTIONS *
1481              **************************/
1482
1483             /* COULOMB ELECTROSTATICS */
1484             velec            = _mm256_mul_pd(qq13,rinv13);
1485             felec            = _mm256_mul_pd(velec,rinvsq13);
1486
1487             fscal            = felec;
1488
1489             /* Calculate temporary vectorial force */
1490             tx               = _mm256_mul_pd(fscal,dx13);
1491             ty               = _mm256_mul_pd(fscal,dy13);
1492             tz               = _mm256_mul_pd(fscal,dz13);
1493
1494             /* Update vectorial force */
1495             fix1             = _mm256_add_pd(fix1,tx);
1496             fiy1             = _mm256_add_pd(fiy1,ty);
1497             fiz1             = _mm256_add_pd(fiz1,tz);
1498
1499             fjx3             = _mm256_add_pd(fjx3,tx);
1500             fjy3             = _mm256_add_pd(fjy3,ty);
1501             fjz3             = _mm256_add_pd(fjz3,tz);
1502
1503             /**************************
1504              * CALCULATE INTERACTIONS *
1505              **************************/
1506
1507             /* COULOMB ELECTROSTATICS */
1508             velec            = _mm256_mul_pd(qq21,rinv21);
1509             felec            = _mm256_mul_pd(velec,rinvsq21);
1510
1511             fscal            = felec;
1512
1513             /* Calculate temporary vectorial force */
1514             tx               = _mm256_mul_pd(fscal,dx21);
1515             ty               = _mm256_mul_pd(fscal,dy21);
1516             tz               = _mm256_mul_pd(fscal,dz21);
1517
1518             /* Update vectorial force */
1519             fix2             = _mm256_add_pd(fix2,tx);
1520             fiy2             = _mm256_add_pd(fiy2,ty);
1521             fiz2             = _mm256_add_pd(fiz2,tz);
1522
1523             fjx1             = _mm256_add_pd(fjx1,tx);
1524             fjy1             = _mm256_add_pd(fjy1,ty);
1525             fjz1             = _mm256_add_pd(fjz1,tz);
1526
1527             /**************************
1528              * CALCULATE INTERACTIONS *
1529              **************************/
1530
1531             /* COULOMB ELECTROSTATICS */
1532             velec            = _mm256_mul_pd(qq22,rinv22);
1533             felec            = _mm256_mul_pd(velec,rinvsq22);
1534
1535             fscal            = felec;
1536
1537             /* Calculate temporary vectorial force */
1538             tx               = _mm256_mul_pd(fscal,dx22);
1539             ty               = _mm256_mul_pd(fscal,dy22);
1540             tz               = _mm256_mul_pd(fscal,dz22);
1541
1542             /* Update vectorial force */
1543             fix2             = _mm256_add_pd(fix2,tx);
1544             fiy2             = _mm256_add_pd(fiy2,ty);
1545             fiz2             = _mm256_add_pd(fiz2,tz);
1546
1547             fjx2             = _mm256_add_pd(fjx2,tx);
1548             fjy2             = _mm256_add_pd(fjy2,ty);
1549             fjz2             = _mm256_add_pd(fjz2,tz);
1550
1551             /**************************
1552              * CALCULATE INTERACTIONS *
1553              **************************/
1554
1555             /* COULOMB ELECTROSTATICS */
1556             velec            = _mm256_mul_pd(qq23,rinv23);
1557             felec            = _mm256_mul_pd(velec,rinvsq23);
1558
1559             fscal            = felec;
1560
1561             /* Calculate temporary vectorial force */
1562             tx               = _mm256_mul_pd(fscal,dx23);
1563             ty               = _mm256_mul_pd(fscal,dy23);
1564             tz               = _mm256_mul_pd(fscal,dz23);
1565
1566             /* Update vectorial force */
1567             fix2             = _mm256_add_pd(fix2,tx);
1568             fiy2             = _mm256_add_pd(fiy2,ty);
1569             fiz2             = _mm256_add_pd(fiz2,tz);
1570
1571             fjx3             = _mm256_add_pd(fjx3,tx);
1572             fjy3             = _mm256_add_pd(fjy3,ty);
1573             fjz3             = _mm256_add_pd(fjz3,tz);
1574
1575             /**************************
1576              * CALCULATE INTERACTIONS *
1577              **************************/
1578
1579             /* COULOMB ELECTROSTATICS */
1580             velec            = _mm256_mul_pd(qq31,rinv31);
1581             felec            = _mm256_mul_pd(velec,rinvsq31);
1582
1583             fscal            = felec;
1584
1585             /* Calculate temporary vectorial force */
1586             tx               = _mm256_mul_pd(fscal,dx31);
1587             ty               = _mm256_mul_pd(fscal,dy31);
1588             tz               = _mm256_mul_pd(fscal,dz31);
1589
1590             /* Update vectorial force */
1591             fix3             = _mm256_add_pd(fix3,tx);
1592             fiy3             = _mm256_add_pd(fiy3,ty);
1593             fiz3             = _mm256_add_pd(fiz3,tz);
1594
1595             fjx1             = _mm256_add_pd(fjx1,tx);
1596             fjy1             = _mm256_add_pd(fjy1,ty);
1597             fjz1             = _mm256_add_pd(fjz1,tz);
1598
1599             /**************************
1600              * CALCULATE INTERACTIONS *
1601              **************************/
1602
1603             /* COULOMB ELECTROSTATICS */
1604             velec            = _mm256_mul_pd(qq32,rinv32);
1605             felec            = _mm256_mul_pd(velec,rinvsq32);
1606
1607             fscal            = felec;
1608
1609             /* Calculate temporary vectorial force */
1610             tx               = _mm256_mul_pd(fscal,dx32);
1611             ty               = _mm256_mul_pd(fscal,dy32);
1612             tz               = _mm256_mul_pd(fscal,dz32);
1613
1614             /* Update vectorial force */
1615             fix3             = _mm256_add_pd(fix3,tx);
1616             fiy3             = _mm256_add_pd(fiy3,ty);
1617             fiz3             = _mm256_add_pd(fiz3,tz);
1618
1619             fjx2             = _mm256_add_pd(fjx2,tx);
1620             fjy2             = _mm256_add_pd(fjy2,ty);
1621             fjz2             = _mm256_add_pd(fjz2,tz);
1622
1623             /**************************
1624              * CALCULATE INTERACTIONS *
1625              **************************/
1626
1627             /* COULOMB ELECTROSTATICS */
1628             velec            = _mm256_mul_pd(qq33,rinv33);
1629             felec            = _mm256_mul_pd(velec,rinvsq33);
1630
1631             fscal            = felec;
1632
1633             /* Calculate temporary vectorial force */
1634             tx               = _mm256_mul_pd(fscal,dx33);
1635             ty               = _mm256_mul_pd(fscal,dy33);
1636             tz               = _mm256_mul_pd(fscal,dz33);
1637
1638             /* Update vectorial force */
1639             fix3             = _mm256_add_pd(fix3,tx);
1640             fiy3             = _mm256_add_pd(fiy3,ty);
1641             fiz3             = _mm256_add_pd(fiz3,tz);
1642
1643             fjx3             = _mm256_add_pd(fjx3,tx);
1644             fjy3             = _mm256_add_pd(fjy3,ty);
1645             fjz3             = _mm256_add_pd(fjz3,tz);
1646
1647             fjptrA             = f+j_coord_offsetA;
1648             fjptrB             = f+j_coord_offsetB;
1649             fjptrC             = f+j_coord_offsetC;
1650             fjptrD             = f+j_coord_offsetD;
1651
1652             gmx_mm256_decrement_4rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
1653                                                       fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1654                                                       fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1655
1656             /* Inner loop uses 285 flops */
1657         }
1658
1659         if(jidx<j_index_end)
1660         {
1661
1662             /* Get j neighbor index, and coordinate index */
1663             jnrlistA         = jjnr[jidx];
1664             jnrlistB         = jjnr[jidx+1];
1665             jnrlistC         = jjnr[jidx+2];
1666             jnrlistD         = jjnr[jidx+3];
1667             /* Sign of each element will be negative for non-real atoms.
1668              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1669              * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
1670              */
1671             tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1672
1673             tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
1674             tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
1675             dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
1676
1677             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
1678             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
1679             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
1680             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
1681             j_coord_offsetA  = DIM*jnrA;
1682             j_coord_offsetB  = DIM*jnrB;
1683             j_coord_offsetC  = DIM*jnrC;
1684             j_coord_offsetD  = DIM*jnrD;
1685
1686             /* load j atom coordinates */
1687             gmx_mm256_load_4rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1688                                                  x+j_coord_offsetC,x+j_coord_offsetD,
1689                                                  &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1690                                                  &jy2,&jz2,&jx3,&jy3,&jz3);
1691
1692             /* Calculate displacement vector */
1693             dx00             = _mm256_sub_pd(ix0,jx0);
1694             dy00             = _mm256_sub_pd(iy0,jy0);
1695             dz00             = _mm256_sub_pd(iz0,jz0);
1696             dx11             = _mm256_sub_pd(ix1,jx1);
1697             dy11             = _mm256_sub_pd(iy1,jy1);
1698             dz11             = _mm256_sub_pd(iz1,jz1);
1699             dx12             = _mm256_sub_pd(ix1,jx2);
1700             dy12             = _mm256_sub_pd(iy1,jy2);
1701             dz12             = _mm256_sub_pd(iz1,jz2);
1702             dx13             = _mm256_sub_pd(ix1,jx3);
1703             dy13             = _mm256_sub_pd(iy1,jy3);
1704             dz13             = _mm256_sub_pd(iz1,jz3);
1705             dx21             = _mm256_sub_pd(ix2,jx1);
1706             dy21             = _mm256_sub_pd(iy2,jy1);
1707             dz21             = _mm256_sub_pd(iz2,jz1);
1708             dx22             = _mm256_sub_pd(ix2,jx2);
1709             dy22             = _mm256_sub_pd(iy2,jy2);
1710             dz22             = _mm256_sub_pd(iz2,jz2);
1711             dx23             = _mm256_sub_pd(ix2,jx3);
1712             dy23             = _mm256_sub_pd(iy2,jy3);
1713             dz23             = _mm256_sub_pd(iz2,jz3);
1714             dx31             = _mm256_sub_pd(ix3,jx1);
1715             dy31             = _mm256_sub_pd(iy3,jy1);
1716             dz31             = _mm256_sub_pd(iz3,jz1);
1717             dx32             = _mm256_sub_pd(ix3,jx2);
1718             dy32             = _mm256_sub_pd(iy3,jy2);
1719             dz32             = _mm256_sub_pd(iz3,jz2);
1720             dx33             = _mm256_sub_pd(ix3,jx3);
1721             dy33             = _mm256_sub_pd(iy3,jy3);
1722             dz33             = _mm256_sub_pd(iz3,jz3);
1723
1724             /* Calculate squared distance and things based on it */
1725             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
1726             rsq11            = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
1727             rsq12            = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
1728             rsq13            = gmx_mm256_calc_rsq_pd(dx13,dy13,dz13);
1729             rsq21            = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
1730             rsq22            = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
1731             rsq23            = gmx_mm256_calc_rsq_pd(dx23,dy23,dz23);
1732             rsq31            = gmx_mm256_calc_rsq_pd(dx31,dy31,dz31);
1733             rsq32            = gmx_mm256_calc_rsq_pd(dx32,dy32,dz32);
1734             rsq33            = gmx_mm256_calc_rsq_pd(dx33,dy33,dz33);
1735
1736             rinv00           = gmx_mm256_invsqrt_pd(rsq00);
1737             rinv11           = gmx_mm256_invsqrt_pd(rsq11);
1738             rinv12           = gmx_mm256_invsqrt_pd(rsq12);
1739             rinv13           = gmx_mm256_invsqrt_pd(rsq13);
1740             rinv21           = gmx_mm256_invsqrt_pd(rsq21);
1741             rinv22           = gmx_mm256_invsqrt_pd(rsq22);
1742             rinv23           = gmx_mm256_invsqrt_pd(rsq23);
1743             rinv31           = gmx_mm256_invsqrt_pd(rsq31);
1744             rinv32           = gmx_mm256_invsqrt_pd(rsq32);
1745             rinv33           = gmx_mm256_invsqrt_pd(rsq33);
1746
1747             rinvsq11         = _mm256_mul_pd(rinv11,rinv11);
1748             rinvsq12         = _mm256_mul_pd(rinv12,rinv12);
1749             rinvsq13         = _mm256_mul_pd(rinv13,rinv13);
1750             rinvsq21         = _mm256_mul_pd(rinv21,rinv21);
1751             rinvsq22         = _mm256_mul_pd(rinv22,rinv22);
1752             rinvsq23         = _mm256_mul_pd(rinv23,rinv23);
1753             rinvsq31         = _mm256_mul_pd(rinv31,rinv31);
1754             rinvsq32         = _mm256_mul_pd(rinv32,rinv32);
1755             rinvsq33         = _mm256_mul_pd(rinv33,rinv33);
1756
1757             fjx0             = _mm256_setzero_pd();
1758             fjy0             = _mm256_setzero_pd();
1759             fjz0             = _mm256_setzero_pd();
1760             fjx1             = _mm256_setzero_pd();
1761             fjy1             = _mm256_setzero_pd();
1762             fjz1             = _mm256_setzero_pd();
1763             fjx2             = _mm256_setzero_pd();
1764             fjy2             = _mm256_setzero_pd();
1765             fjz2             = _mm256_setzero_pd();
1766             fjx3             = _mm256_setzero_pd();
1767             fjy3             = _mm256_setzero_pd();
1768             fjz3             = _mm256_setzero_pd();
1769
1770             /**************************
1771              * CALCULATE INTERACTIONS *
1772              **************************/
1773
1774             r00              = _mm256_mul_pd(rsq00,rinv00);
1775             r00              = _mm256_andnot_pd(dummy_mask,r00);
1776
1777             /* Calculate table index by multiplying r with table scale and truncate to integer */
1778             rt               = _mm256_mul_pd(r00,vftabscale);
1779             vfitab           = _mm256_cvttpd_epi32(rt);
1780             vfeps            = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
1781             vfitab           = _mm_slli_epi32(vfitab,3);
1782
1783             /* CUBIC SPLINE TABLE DISPERSION */
1784             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1785             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1786             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1787             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1788             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1789             Heps             = _mm256_mul_pd(vfeps,H);
1790             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1791             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1792             fvdw6            = _mm256_mul_pd(c6_00,FF);
1793
1794             /* CUBIC SPLINE TABLE REPULSION */
1795             vfitab           = _mm_add_epi32(vfitab,ifour);
1796             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1797             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1798             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1799             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1800             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1801             Heps             = _mm256_mul_pd(vfeps,H);
1802             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1803             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1804             fvdw12           = _mm256_mul_pd(c12_00,FF);
1805             fvdw             = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
1806
1807             fscal            = fvdw;
1808
1809             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
1810
1811             /* Calculate temporary vectorial force */
1812             tx               = _mm256_mul_pd(fscal,dx00);
1813             ty               = _mm256_mul_pd(fscal,dy00);
1814             tz               = _mm256_mul_pd(fscal,dz00);
1815
1816             /* Update vectorial force */
1817             fix0             = _mm256_add_pd(fix0,tx);
1818             fiy0             = _mm256_add_pd(fiy0,ty);
1819             fiz0             = _mm256_add_pd(fiz0,tz);
1820
1821             fjx0             = _mm256_add_pd(fjx0,tx);
1822             fjy0             = _mm256_add_pd(fjy0,ty);
1823             fjz0             = _mm256_add_pd(fjz0,tz);
1824
1825             /**************************
1826              * CALCULATE INTERACTIONS *
1827              **************************/
1828
1829             /* COULOMB ELECTROSTATICS */
1830             velec            = _mm256_mul_pd(qq11,rinv11);
1831             felec            = _mm256_mul_pd(velec,rinvsq11);
1832
1833             fscal            = felec;
1834
1835             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
1836
1837             /* Calculate temporary vectorial force */
1838             tx               = _mm256_mul_pd(fscal,dx11);
1839             ty               = _mm256_mul_pd(fscal,dy11);
1840             tz               = _mm256_mul_pd(fscal,dz11);
1841
1842             /* Update vectorial force */
1843             fix1             = _mm256_add_pd(fix1,tx);
1844             fiy1             = _mm256_add_pd(fiy1,ty);
1845             fiz1             = _mm256_add_pd(fiz1,tz);
1846
1847             fjx1             = _mm256_add_pd(fjx1,tx);
1848             fjy1             = _mm256_add_pd(fjy1,ty);
1849             fjz1             = _mm256_add_pd(fjz1,tz);
1850
1851             /**************************
1852              * CALCULATE INTERACTIONS *
1853              **************************/
1854
1855             /* COULOMB ELECTROSTATICS */
1856             velec            = _mm256_mul_pd(qq12,rinv12);
1857             felec            = _mm256_mul_pd(velec,rinvsq12);
1858
1859             fscal            = felec;
1860
1861             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
1862
1863             /* Calculate temporary vectorial force */
1864             tx               = _mm256_mul_pd(fscal,dx12);
1865             ty               = _mm256_mul_pd(fscal,dy12);
1866             tz               = _mm256_mul_pd(fscal,dz12);
1867
1868             /* Update vectorial force */
1869             fix1             = _mm256_add_pd(fix1,tx);
1870             fiy1             = _mm256_add_pd(fiy1,ty);
1871             fiz1             = _mm256_add_pd(fiz1,tz);
1872
1873             fjx2             = _mm256_add_pd(fjx2,tx);
1874             fjy2             = _mm256_add_pd(fjy2,ty);
1875             fjz2             = _mm256_add_pd(fjz2,tz);
1876
1877             /**************************
1878              * CALCULATE INTERACTIONS *
1879              **************************/
1880
1881             /* COULOMB ELECTROSTATICS */
1882             velec            = _mm256_mul_pd(qq13,rinv13);
1883             felec            = _mm256_mul_pd(velec,rinvsq13);
1884
1885             fscal            = felec;
1886
1887             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
1888
1889             /* Calculate temporary vectorial force */
1890             tx               = _mm256_mul_pd(fscal,dx13);
1891             ty               = _mm256_mul_pd(fscal,dy13);
1892             tz               = _mm256_mul_pd(fscal,dz13);
1893
1894             /* Update vectorial force */
1895             fix1             = _mm256_add_pd(fix1,tx);
1896             fiy1             = _mm256_add_pd(fiy1,ty);
1897             fiz1             = _mm256_add_pd(fiz1,tz);
1898
1899             fjx3             = _mm256_add_pd(fjx3,tx);
1900             fjy3             = _mm256_add_pd(fjy3,ty);
1901             fjz3             = _mm256_add_pd(fjz3,tz);
1902
1903             /**************************
1904              * CALCULATE INTERACTIONS *
1905              **************************/
1906
1907             /* COULOMB ELECTROSTATICS */
1908             velec            = _mm256_mul_pd(qq21,rinv21);
1909             felec            = _mm256_mul_pd(velec,rinvsq21);
1910
1911             fscal            = felec;
1912
1913             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
1914
1915             /* Calculate temporary vectorial force */
1916             tx               = _mm256_mul_pd(fscal,dx21);
1917             ty               = _mm256_mul_pd(fscal,dy21);
1918             tz               = _mm256_mul_pd(fscal,dz21);
1919
1920             /* Update vectorial force */
1921             fix2             = _mm256_add_pd(fix2,tx);
1922             fiy2             = _mm256_add_pd(fiy2,ty);
1923             fiz2             = _mm256_add_pd(fiz2,tz);
1924
1925             fjx1             = _mm256_add_pd(fjx1,tx);
1926             fjy1             = _mm256_add_pd(fjy1,ty);
1927             fjz1             = _mm256_add_pd(fjz1,tz);
1928
1929             /**************************
1930              * CALCULATE INTERACTIONS *
1931              **************************/
1932
1933             /* COULOMB ELECTROSTATICS */
1934             velec            = _mm256_mul_pd(qq22,rinv22);
1935             felec            = _mm256_mul_pd(velec,rinvsq22);
1936
1937             fscal            = felec;
1938
1939             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
1940
1941             /* Calculate temporary vectorial force */
1942             tx               = _mm256_mul_pd(fscal,dx22);
1943             ty               = _mm256_mul_pd(fscal,dy22);
1944             tz               = _mm256_mul_pd(fscal,dz22);
1945
1946             /* Update vectorial force */
1947             fix2             = _mm256_add_pd(fix2,tx);
1948             fiy2             = _mm256_add_pd(fiy2,ty);
1949             fiz2             = _mm256_add_pd(fiz2,tz);
1950
1951             fjx2             = _mm256_add_pd(fjx2,tx);
1952             fjy2             = _mm256_add_pd(fjy2,ty);
1953             fjz2             = _mm256_add_pd(fjz2,tz);
1954
1955             /**************************
1956              * CALCULATE INTERACTIONS *
1957              **************************/
1958
1959             /* COULOMB ELECTROSTATICS */
1960             velec            = _mm256_mul_pd(qq23,rinv23);
1961             felec            = _mm256_mul_pd(velec,rinvsq23);
1962
1963             fscal            = felec;
1964
1965             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
1966
1967             /* Calculate temporary vectorial force */
1968             tx               = _mm256_mul_pd(fscal,dx23);
1969             ty               = _mm256_mul_pd(fscal,dy23);
1970             tz               = _mm256_mul_pd(fscal,dz23);
1971
1972             /* Update vectorial force */
1973             fix2             = _mm256_add_pd(fix2,tx);
1974             fiy2             = _mm256_add_pd(fiy2,ty);
1975             fiz2             = _mm256_add_pd(fiz2,tz);
1976
1977             fjx3             = _mm256_add_pd(fjx3,tx);
1978             fjy3             = _mm256_add_pd(fjy3,ty);
1979             fjz3             = _mm256_add_pd(fjz3,tz);
1980
1981             /**************************
1982              * CALCULATE INTERACTIONS *
1983              **************************/
1984
1985             /* COULOMB ELECTROSTATICS */
1986             velec            = _mm256_mul_pd(qq31,rinv31);
1987             felec            = _mm256_mul_pd(velec,rinvsq31);
1988
1989             fscal            = felec;
1990
1991             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
1992
1993             /* Calculate temporary vectorial force */
1994             tx               = _mm256_mul_pd(fscal,dx31);
1995             ty               = _mm256_mul_pd(fscal,dy31);
1996             tz               = _mm256_mul_pd(fscal,dz31);
1997
1998             /* Update vectorial force */
1999             fix3             = _mm256_add_pd(fix3,tx);
2000             fiy3             = _mm256_add_pd(fiy3,ty);
2001             fiz3             = _mm256_add_pd(fiz3,tz);
2002
2003             fjx1             = _mm256_add_pd(fjx1,tx);
2004             fjy1             = _mm256_add_pd(fjy1,ty);
2005             fjz1             = _mm256_add_pd(fjz1,tz);
2006
2007             /**************************
2008              * CALCULATE INTERACTIONS *
2009              **************************/
2010
2011             /* COULOMB ELECTROSTATICS */
2012             velec            = _mm256_mul_pd(qq32,rinv32);
2013             felec            = _mm256_mul_pd(velec,rinvsq32);
2014
2015             fscal            = felec;
2016
2017             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
2018
2019             /* Calculate temporary vectorial force */
2020             tx               = _mm256_mul_pd(fscal,dx32);
2021             ty               = _mm256_mul_pd(fscal,dy32);
2022             tz               = _mm256_mul_pd(fscal,dz32);
2023
2024             /* Update vectorial force */
2025             fix3             = _mm256_add_pd(fix3,tx);
2026             fiy3             = _mm256_add_pd(fiy3,ty);
2027             fiz3             = _mm256_add_pd(fiz3,tz);
2028
2029             fjx2             = _mm256_add_pd(fjx2,tx);
2030             fjy2             = _mm256_add_pd(fjy2,ty);
2031             fjz2             = _mm256_add_pd(fjz2,tz);
2032
2033             /**************************
2034              * CALCULATE INTERACTIONS *
2035              **************************/
2036
2037             /* COULOMB ELECTROSTATICS */
2038             velec            = _mm256_mul_pd(qq33,rinv33);
2039             felec            = _mm256_mul_pd(velec,rinvsq33);
2040
2041             fscal            = felec;
2042
2043             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
2044
2045             /* Calculate temporary vectorial force */
2046             tx               = _mm256_mul_pd(fscal,dx33);
2047             ty               = _mm256_mul_pd(fscal,dy33);
2048             tz               = _mm256_mul_pd(fscal,dz33);
2049
2050             /* Update vectorial force */
2051             fix3             = _mm256_add_pd(fix3,tx);
2052             fiy3             = _mm256_add_pd(fiy3,ty);
2053             fiz3             = _mm256_add_pd(fiz3,tz);
2054
2055             fjx3             = _mm256_add_pd(fjx3,tx);
2056             fjy3             = _mm256_add_pd(fjy3,ty);
2057             fjz3             = _mm256_add_pd(fjz3,tz);
2058
2059             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
2060             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
2061             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
2062             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
2063
2064             gmx_mm256_decrement_4rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
2065                                                       fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
2066                                                       fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2067
2068             /* Inner loop uses 286 flops */
2069         }
2070
2071         /* End of innermost loop */
2072
2073         gmx_mm256_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
2074                                                  f+i_coord_offset,fshift+i_shift_offset);
2075
2076         /* Increment number of inner iterations */
2077         inneriter                  += j_index_end - j_index_start;
2078
2079         /* Outer loop uses 24 flops */
2080     }
2081
2082     /* Increment number of outer iterations */
2083     outeriter        += nri;
2084
2085     /* Update outer/inner flops */
2086
2087     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*286);
2088 }