src/gromacs/gmxlib/nonbonded/nb_kernel_avx_256_double/nb_kernel_ElecEw_VdwCSTab_GeomW3P1_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  *
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  35 /*
  36  * Note: this file was generated by the GROMACS avx_256_double kernel generator.
  37  */
  38 #include "config.h"
  39
  40 #include <math.h>
  41
  42 #include "../nb_kernel.h"
  43 #include "gromacs/legacyheaders/types/simple.h"
  44 #include "gromacs/math/vec.h"
  45 #include "gromacs/legacyheaders/nrnb.h"
  46
  47 #include "gromacs/simd/math_x86_avx_256_double.h"
  48 #include "kernelutil_x86_avx_256_double.h"
  49
  50 /*
  51  * Gromacs nonbonded kernel:   nb_kernel_ElecEw_VdwCSTab_GeomW3P1_VF_avx_256_double
  52  * Electrostatics interaction: Ewald
  53  * VdW interaction:            CubicSplineTable
  54  * Geometry:                   Water3-Particle
  55  * Calculate force/pot:        PotentialAndForce
  56  */
  57 void
  58 nb_kernel_ElecEw_VdwCSTab_GeomW3P1_VF_avx_256_double
  59                     (t_nblist                    * gmx_restrict       nlist,
  60                      rvec                        * gmx_restrict          xx,
  61                      rvec                        * gmx_restrict          ff,
  62                      t_forcerec                  * gmx_restrict          fr,
  63                      t_mdatoms                   * gmx_restrict     mdatoms,
  64                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  65                      t_nrnb                      * gmx_restrict        nrnb)
  66 {
  67     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  68      * just 0 for non-waters.
  69      * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
  70      * jnr indices corresponding to data put in the four positions in the SIMD register.
  71      */
  72     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  73     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  74     int              jnrA,jnrB,jnrC,jnrD;
  75     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
  76     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
  77     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  78     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  79     real             rcutoff_scalar;
  80     real             *shiftvec,*fshift,*x,*f;
  81     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
  82     real             scratch[4*DIM];
  83     __m256d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  84     real *           vdwioffsetptr0;
  85     __m256d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  86     real *           vdwioffsetptr1;
  87     __m256d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  88     real *           vdwioffsetptr2;
  89     __m256d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  90     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
  91     __m256d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  92     __m256d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  93     __m256d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  94     __m256d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
  95     __m256d          velec,felec,velecsum,facel,crf,krf,krf2;
  96     real             *charge;
  97     int              nvdwtype;
  98     __m256d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  99     int              *vdwtype;
 100     real             *vdwparam;
 101     __m256d          one_sixth   = _mm256_set1_pd(1.0/6.0);
 102     __m256d          one_twelfth = _mm256_set1_pd(1.0/12.0);
 103     __m128i          vfitab;
 104     __m128i          ifour       = _mm_set1_epi32(4);
 105     __m256d          rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
 106     real             *vftab;
 107     __m128i          ewitab;
 108     __m256d          ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
 109     __m256d          beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
 110     real             *ewtab;
 111     __m256d          dummy_mask,cutoff_mask;
 112     __m128           tmpmask0,tmpmask1;
 113     __m256d          signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
 114     __m256d          one     = _mm256_set1_pd(1.0);
 115     __m256d          two     = _mm256_set1_pd(2.0);
 116     x                = xx[0];
 117     f                = ff[0];
 118
 119     nri              = nlist->nri;
 120     iinr             = nlist->iinr;
 121     jindex           = nlist->jindex;
 122     jjnr             = nlist->jjnr;
 123     shiftidx         = nlist->shift;
 124     gid              = nlist->gid;
 125     shiftvec         = fr->shift_vec[0];
 126     fshift           = fr->fshift[0];
 127     facel            = _mm256_set1_pd(fr->epsfac);
 128     charge           = mdatoms->chargeA;
 129     nvdwtype         = fr->ntype;
 130     vdwparam         = fr->nbfp;
 131     vdwtype          = mdatoms->typeA;
 132
 133     vftab            = kernel_data->table_vdw->data;
 134     vftabscale       = _mm256_set1_pd(kernel_data->table_vdw->scale);
 135
 136     sh_ewald         = _mm256_set1_pd(fr->ic->sh_ewald);
 137     beta             = _mm256_set1_pd(fr->ic->ewaldcoeff_q);
 138     beta2            = _mm256_mul_pd(beta,beta);
 139     beta3            = _mm256_mul_pd(beta,beta2);
 140
 141     ewtab            = fr->ic->tabq_coul_FDV0;
 142     ewtabscale       = _mm256_set1_pd(fr->ic->tabq_scale);
 143     ewtabhalfspace   = _mm256_set1_pd(0.5/fr->ic->tabq_scale);
 144
 145     /* Setup water-specific parameters */
 146     inr              = nlist->iinr[0];
 147     iq0              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
 148     iq1              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
 149     iq2              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
 150     vdwioffsetptr0   = vdwparam+2*nvdwtype*vdwtype[inr+0];
 151
 152     /* Avoid stupid compiler warnings */
 153     jnrA = jnrB = jnrC = jnrD = 0;
 154     j_coord_offsetA = 0;
 155     j_coord_offsetB = 0;
 156     j_coord_offsetC = 0;
 157     j_coord_offsetD = 0;
 158
 159     outeriter        = 0;
 160     inneriter        = 0;
 161
 162     for(iidx=0;iidx<4*DIM;iidx++)
 163     {
 164         scratch[iidx] = 0.0;
 165     }
 166
 167     /* Start outer loop over neighborlists */
 168     for(iidx=0; iidx<nri; iidx++)
 169     {
 170         /* Load shift vector for this list */
 171         i_shift_offset   = DIM*shiftidx[iidx];
 172
 173         /* Load limits for loop over neighbors */
 174         j_index_start    = jindex[iidx];
 175         j_index_end      = jindex[iidx+1];
 176
 177         /* Get outer coordinate index */
 178         inr              = iinr[iidx];
 179         i_coord_offset   = DIM*inr;
 180
 181         /* Load i particle coords and add shift vector */
 182         gmx_mm256_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
 183                                                     &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 184
 185         fix0             = _mm256_setzero_pd();
 186         fiy0             = _mm256_setzero_pd();
 187         fiz0             = _mm256_setzero_pd();
 188         fix1             = _mm256_setzero_pd();
 189         fiy1             = _mm256_setzero_pd();
 190         fiz1             = _mm256_setzero_pd();
 191         fix2             = _mm256_setzero_pd();
 192         fiy2             = _mm256_setzero_pd();
 193         fiz2             = _mm256_setzero_pd();
 194
 195         /* Reset potential sums */
 196         velecsum         = _mm256_setzero_pd();
 197         vvdwsum          = _mm256_setzero_pd();
 198
 199         /* Start inner kernel loop */
 200         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 201         {
 202
 203             /* Get j neighbor index, and coordinate index */
 204             jnrA             = jjnr[jidx];
 205             jnrB             = jjnr[jidx+1];
 206             jnrC             = jjnr[jidx+2];
 207             jnrD             = jjnr[jidx+3];
 208             j_coord_offsetA  = DIM*jnrA;
 209             j_coord_offsetB  = DIM*jnrB;
 210             j_coord_offsetC  = DIM*jnrC;
 211             j_coord_offsetD  = DIM*jnrD;
 212
 213             /* load j atom coordinates */
 214             gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 215                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 216                                                  &jx0,&jy0,&jz0);
 217
 218             /* Calculate displacement vector */
 219             dx00             = _mm256_sub_pd(ix0,jx0);
 220             dy00             = _mm256_sub_pd(iy0,jy0);
 221             dz00             = _mm256_sub_pd(iz0,jz0);
 222             dx10             = _mm256_sub_pd(ix1,jx0);
 223             dy10             = _mm256_sub_pd(iy1,jy0);
 224             dz10             = _mm256_sub_pd(iz1,jz0);
 225             dx20             = _mm256_sub_pd(ix2,jx0);
 226             dy20             = _mm256_sub_pd(iy2,jy0);
 227             dz20             = _mm256_sub_pd(iz2,jz0);
 228
 229             /* Calculate squared distance and things based on it */
 230             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
 231             rsq10            = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
 232             rsq20            = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
 233
 234             rinv00           = gmx_mm256_invsqrt_pd(rsq00);
 235             rinv10           = gmx_mm256_invsqrt_pd(rsq10);
 236             rinv20           = gmx_mm256_invsqrt_pd(rsq20);
 237
 238             rinvsq00         = _mm256_mul_pd(rinv00,rinv00);
 239             rinvsq10         = _mm256_mul_pd(rinv10,rinv10);
 240             rinvsq20         = _mm256_mul_pd(rinv20,rinv20);
 241
 242             /* Load parameters for j particles */
 243             jq0              = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
 244                                                                  charge+jnrC+0,charge+jnrD+0);
 245             vdwjidx0A        = 2*vdwtype[jnrA+0];
 246             vdwjidx0B        = 2*vdwtype[jnrB+0];
 247             vdwjidx0C        = 2*vdwtype[jnrC+0];
 248             vdwjidx0D        = 2*vdwtype[jnrD+0];
 249
 250             fjx0             = _mm256_setzero_pd();
 251             fjy0             = _mm256_setzero_pd();
 252             fjz0             = _mm256_setzero_pd();
 253
 254             /**************************
 255              * CALCULATE INTERACTIONS *
 256              **************************/
 257
 258             r00              = _mm256_mul_pd(rsq00,rinv00);
 259
 260             /* Compute parameters for interactions between i and j atoms */
 261             qq00             = _mm256_mul_pd(iq0,jq0);
 262             gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
 263                                             vdwioffsetptr0+vdwjidx0B,
 264                                             vdwioffsetptr0+vdwjidx0C,
 265                                             vdwioffsetptr0+vdwjidx0D,
 266                                             &c6_00,&c12_00);
 267
 268             /* Calculate table index by multiplying r with table scale and truncate to integer */
 269             rt               = _mm256_mul_pd(r00,vftabscale);
 270             vfitab           = _mm256_cvttpd_epi32(rt);
 271             vfeps            = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
 272             vfitab           = _mm_slli_epi32(vfitab,3);
 273
 274             /* EWALD ELECTROSTATICS */
 275
 276             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 277             ewrt             = _mm256_mul_pd(r00,ewtabscale);
 278             ewitab           = _mm256_cvttpd_epi32(ewrt);
 279             eweps            = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
 280             ewitab           = _mm_slli_epi32(ewitab,2);
 281             ewtabF           = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
 282             ewtabD           = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
 283             ewtabV           = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
 284             ewtabFn          = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
 285             GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
 286             felec            = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
 287             velec            = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
 288             velec            = _mm256_mul_pd(qq00,_mm256_sub_pd(rinv00,velec));
 289             felec            = _mm256_mul_pd(_mm256_mul_pd(qq00,rinv00),_mm256_sub_pd(rinvsq00,felec));
 290
 291             /* CUBIC SPLINE TABLE DISPERSION */
 292             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 293             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 294             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
 295             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
 296             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
 297             Heps             = _mm256_mul_pd(vfeps,H);
 298             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
 299             VV               = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
 300             vvdw6            = _mm256_mul_pd(c6_00,VV);
 301             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
 302             fvdw6            = _mm256_mul_pd(c6_00,FF);
 303
 304             /* CUBIC SPLINE TABLE REPULSION */
 305             vfitab           = _mm_add_epi32(vfitab,ifour);
 306             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 307             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 308             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
 309             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
 310             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
 311             Heps             = _mm256_mul_pd(vfeps,H);
 312             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
 313             VV               = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
 314             vvdw12           = _mm256_mul_pd(c12_00,VV);
 315             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
 316             fvdw12           = _mm256_mul_pd(c12_00,FF);
 317             vvdw             = _mm256_add_pd(vvdw12,vvdw6);
 318             fvdw             = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
 319
 320             /* Update potential sum for this i atom from the interaction with this j atom. */
 321             velecsum         = _mm256_add_pd(velecsum,velec);
 322             vvdwsum          = _mm256_add_pd(vvdwsum,vvdw);
 323
 324             fscal            = _mm256_add_pd(felec,fvdw);
 325
 326             /* Calculate temporary vectorial force */
 327             tx               = _mm256_mul_pd(fscal,dx00);
 328             ty               = _mm256_mul_pd(fscal,dy00);
 329             tz               = _mm256_mul_pd(fscal,dz00);
 330
 331             /* Update vectorial force */
 332             fix0             = _mm256_add_pd(fix0,tx);
 333             fiy0             = _mm256_add_pd(fiy0,ty);
 334             fiz0             = _mm256_add_pd(fiz0,tz);
 335
 336             fjx0             = _mm256_add_pd(fjx0,tx);
 337             fjy0             = _mm256_add_pd(fjy0,ty);
 338             fjz0             = _mm256_add_pd(fjz0,tz);
 339
 340             /**************************
 341              * CALCULATE INTERACTIONS *
 342              **************************/
 343
 344             r10              = _mm256_mul_pd(rsq10,rinv10);
 345
 346             /* Compute parameters for interactions between i and j atoms */
 347             qq10             = _mm256_mul_pd(iq1,jq0);
 348
 349             /* EWALD ELECTROSTATICS */
 350
 351             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 352             ewrt             = _mm256_mul_pd(r10,ewtabscale);
 353             ewitab           = _mm256_cvttpd_epi32(ewrt);
 354             eweps            = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
 355             ewitab           = _mm_slli_epi32(ewitab,2);
 356             ewtabF           = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
 357             ewtabD           = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
 358             ewtabV           = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
 359             ewtabFn          = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
 360             GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
 361             felec            = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
 362             velec            = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
 363             velec            = _mm256_mul_pd(qq10,_mm256_sub_pd(rinv10,velec));
 364             felec            = _mm256_mul_pd(_mm256_mul_pd(qq10,rinv10),_mm256_sub_pd(rinvsq10,felec));
 365
 366             /* Update potential sum for this i atom from the interaction with this j atom. */
 367             velecsum         = _mm256_add_pd(velecsum,velec);
 368
 369             fscal            = felec;
 370
 371             /* Calculate temporary vectorial force */
 372             tx               = _mm256_mul_pd(fscal,dx10);
 373             ty               = _mm256_mul_pd(fscal,dy10);
 374             tz               = _mm256_mul_pd(fscal,dz10);
 375
 376             /* Update vectorial force */
 377             fix1             = _mm256_add_pd(fix1,tx);
 378             fiy1             = _mm256_add_pd(fiy1,ty);
 379             fiz1             = _mm256_add_pd(fiz1,tz);
 380
 381             fjx0             = _mm256_add_pd(fjx0,tx);
 382             fjy0             = _mm256_add_pd(fjy0,ty);
 383             fjz0             = _mm256_add_pd(fjz0,tz);
 384
 385             /**************************
 386              * CALCULATE INTERACTIONS *
 387              **************************/
 388
 389             r20              = _mm256_mul_pd(rsq20,rinv20);
 390
 391             /* Compute parameters for interactions between i and j atoms */
 392             qq20             = _mm256_mul_pd(iq2,jq0);
 393
 394             /* EWALD ELECTROSTATICS */
 395
 396             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 397             ewrt             = _mm256_mul_pd(r20,ewtabscale);
 398             ewitab           = _mm256_cvttpd_epi32(ewrt);
 399             eweps            = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
 400             ewitab           = _mm_slli_epi32(ewitab,2);
 401             ewtabF           = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
 402             ewtabD           = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
 403             ewtabV           = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
 404             ewtabFn          = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
 405             GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
 406             felec            = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
 407             velec            = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
 408             velec            = _mm256_mul_pd(qq20,_mm256_sub_pd(rinv20,velec));
 409             felec            = _mm256_mul_pd(_mm256_mul_pd(qq20,rinv20),_mm256_sub_pd(rinvsq20,felec));
 410
 411             /* Update potential sum for this i atom from the interaction with this j atom. */
 412             velecsum         = _mm256_add_pd(velecsum,velec);
 413
 414             fscal            = felec;
 415
 416             /* Calculate temporary vectorial force */
 417             tx               = _mm256_mul_pd(fscal,dx20);
 418             ty               = _mm256_mul_pd(fscal,dy20);
 419             tz               = _mm256_mul_pd(fscal,dz20);
 420
 421             /* Update vectorial force */
 422             fix2             = _mm256_add_pd(fix2,tx);
 423             fiy2             = _mm256_add_pd(fiy2,ty);
 424             fiz2             = _mm256_add_pd(fiz2,tz);
 425
 426             fjx0             = _mm256_add_pd(fjx0,tx);
 427             fjy0             = _mm256_add_pd(fjy0,ty);
 428             fjz0             = _mm256_add_pd(fjz0,tz);
 429
 430             fjptrA             = f+j_coord_offsetA;
 431             fjptrB             = f+j_coord_offsetB;
 432             fjptrC             = f+j_coord_offsetC;
 433             fjptrD             = f+j_coord_offsetD;
 434
 435             gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
 436
 437             /* Inner loop uses 160 flops */
 438         }
 439
 440         if(jidx<j_index_end)
 441         {
 442
 443             /* Get j neighbor index, and coordinate index */
 444             jnrlistA         = jjnr[jidx];
 445             jnrlistB         = jjnr[jidx+1];
 446             jnrlistC         = jjnr[jidx+2];
 447             jnrlistD         = jjnr[jidx+3];
 448             /* Sign of each element will be negative for non-real atoms.
 449              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 450              * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
 451              */
 452             tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 453
 454             tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
 455             tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
 456             dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
 457
 458             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 459             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 460             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 461             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 462             j_coord_offsetA  = DIM*jnrA;
 463             j_coord_offsetB  = DIM*jnrB;
 464             j_coord_offsetC  = DIM*jnrC;
 465             j_coord_offsetD  = DIM*jnrD;
 466
 467             /* load j atom coordinates */
 468             gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 469                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 470                                                  &jx0,&jy0,&jz0);
 471
 472             /* Calculate displacement vector */
 473             dx00             = _mm256_sub_pd(ix0,jx0);
 474             dy00             = _mm256_sub_pd(iy0,jy0);
 475             dz00             = _mm256_sub_pd(iz0,jz0);
 476             dx10             = _mm256_sub_pd(ix1,jx0);
 477             dy10             = _mm256_sub_pd(iy1,jy0);
 478             dz10             = _mm256_sub_pd(iz1,jz0);
 479             dx20             = _mm256_sub_pd(ix2,jx0);
 480             dy20             = _mm256_sub_pd(iy2,jy0);
 481             dz20             = _mm256_sub_pd(iz2,jz0);
 482
 483             /* Calculate squared distance and things based on it */
 484             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
 485             rsq10            = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
 486             rsq20            = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
 487
 488             rinv00           = gmx_mm256_invsqrt_pd(rsq00);
 489             rinv10           = gmx_mm256_invsqrt_pd(rsq10);
 490             rinv20           = gmx_mm256_invsqrt_pd(rsq20);
 491
 492             rinvsq00         = _mm256_mul_pd(rinv00,rinv00);
 493             rinvsq10         = _mm256_mul_pd(rinv10,rinv10);
 494             rinvsq20         = _mm256_mul_pd(rinv20,rinv20);
 495
 496             /* Load parameters for j particles */
 497             jq0              = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
 498                                                                  charge+jnrC+0,charge+jnrD+0);
 499             vdwjidx0A        = 2*vdwtype[jnrA+0];
 500             vdwjidx0B        = 2*vdwtype[jnrB+0];
 501             vdwjidx0C        = 2*vdwtype[jnrC+0];
 502             vdwjidx0D        = 2*vdwtype[jnrD+0];
 503
 504             fjx0             = _mm256_setzero_pd();
 505             fjy0             = _mm256_setzero_pd();
 506             fjz0             = _mm256_setzero_pd();
 507
 508             /**************************
 509              * CALCULATE INTERACTIONS *
 510              **************************/
 511
 512             r00              = _mm256_mul_pd(rsq00,rinv00);
 513             r00              = _mm256_andnot_pd(dummy_mask,r00);
 514
 515             /* Compute parameters for interactions between i and j atoms */
 516             qq00             = _mm256_mul_pd(iq0,jq0);
 517             gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
 518                                             vdwioffsetptr0+vdwjidx0B,
 519                                             vdwioffsetptr0+vdwjidx0C,
 520                                             vdwioffsetptr0+vdwjidx0D,
 521                                             &c6_00,&c12_00);
 522
 523             /* Calculate table index by multiplying r with table scale and truncate to integer */
 524             rt               = _mm256_mul_pd(r00,vftabscale);
 525             vfitab           = _mm256_cvttpd_epi32(rt);
 526             vfeps            = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
 527             vfitab           = _mm_slli_epi32(vfitab,3);
 528
 529             /* EWALD ELECTROSTATICS */
 530
 531             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 532             ewrt             = _mm256_mul_pd(r00,ewtabscale);
 533             ewitab           = _mm256_cvttpd_epi32(ewrt);
 534             eweps            = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
 535             ewitab           = _mm_slli_epi32(ewitab,2);
 536             ewtabF           = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
 537             ewtabD           = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
 538             ewtabV           = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
 539             ewtabFn          = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
 540             GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
 541             felec            = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
 542             velec            = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
 543             velec            = _mm256_mul_pd(qq00,_mm256_sub_pd(rinv00,velec));
 544             felec            = _mm256_mul_pd(_mm256_mul_pd(qq00,rinv00),_mm256_sub_pd(rinvsq00,felec));
 545
 546             /* CUBIC SPLINE TABLE DISPERSION */
 547             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 548             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 549             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
 550             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
 551             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
 552             Heps             = _mm256_mul_pd(vfeps,H);
 553             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
 554             VV               = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
 555             vvdw6            = _mm256_mul_pd(c6_00,VV);
 556             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
 557             fvdw6            = _mm256_mul_pd(c6_00,FF);
 558
 559             /* CUBIC SPLINE TABLE REPULSION */
 560             vfitab           = _mm_add_epi32(vfitab,ifour);
 561             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 562             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 563             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
 564             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
 565             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
 566             Heps             = _mm256_mul_pd(vfeps,H);
 567             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
 568             VV               = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
 569             vvdw12           = _mm256_mul_pd(c12_00,VV);
 570             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
 571             fvdw12           = _mm256_mul_pd(c12_00,FF);
 572             vvdw             = _mm256_add_pd(vvdw12,vvdw6);
 573             fvdw             = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
 574
 575             /* Update potential sum for this i atom from the interaction with this j atom. */
 576             velec            = _mm256_andnot_pd(dummy_mask,velec);
 577             velecsum         = _mm256_add_pd(velecsum,velec);
 578             vvdw             = _mm256_andnot_pd(dummy_mask,vvdw);
 579             vvdwsum          = _mm256_add_pd(vvdwsum,vvdw);
 580
 581             fscal            = _mm256_add_pd(felec,fvdw);
 582
 583             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 584
 585             /* Calculate temporary vectorial force */
 586             tx               = _mm256_mul_pd(fscal,dx00);
 587             ty               = _mm256_mul_pd(fscal,dy00);
 588             tz               = _mm256_mul_pd(fscal,dz00);
 589
 590             /* Update vectorial force */
 591             fix0             = _mm256_add_pd(fix0,tx);
 592             fiy0             = _mm256_add_pd(fiy0,ty);
 593             fiz0             = _mm256_add_pd(fiz0,tz);
 594
 595             fjx0             = _mm256_add_pd(fjx0,tx);
 596             fjy0             = _mm256_add_pd(fjy0,ty);
 597             fjz0             = _mm256_add_pd(fjz0,tz);
 598
 599             /**************************
 600              * CALCULATE INTERACTIONS *
 601              **************************/
 602
 603             r10              = _mm256_mul_pd(rsq10,rinv10);
 604             r10              = _mm256_andnot_pd(dummy_mask,r10);
 605
 606             /* Compute parameters for interactions between i and j atoms */
 607             qq10             = _mm256_mul_pd(iq1,jq0);
 608
 609             /* EWALD ELECTROSTATICS */
 610
 611             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 612             ewrt             = _mm256_mul_pd(r10,ewtabscale);
 613             ewitab           = _mm256_cvttpd_epi32(ewrt);
 614             eweps            = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
 615             ewitab           = _mm_slli_epi32(ewitab,2);
 616             ewtabF           = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
 617             ewtabD           = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
 618             ewtabV           = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
 619             ewtabFn          = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
 620             GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
 621             felec            = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
 622             velec            = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
 623             velec            = _mm256_mul_pd(qq10,_mm256_sub_pd(rinv10,velec));
 624             felec            = _mm256_mul_pd(_mm256_mul_pd(qq10,rinv10),_mm256_sub_pd(rinvsq10,felec));
 625
 626             /* Update potential sum for this i atom from the interaction with this j atom. */
 627             velec            = _mm256_andnot_pd(dummy_mask,velec);
 628             velecsum         = _mm256_add_pd(velecsum,velec);
 629
 630             fscal            = felec;
 631
 632             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 633
 634             /* Calculate temporary vectorial force */
 635             tx               = _mm256_mul_pd(fscal,dx10);
 636             ty               = _mm256_mul_pd(fscal,dy10);
 637             tz               = _mm256_mul_pd(fscal,dz10);
 638
 639             /* Update vectorial force */
 640             fix1             = _mm256_add_pd(fix1,tx);
 641             fiy1             = _mm256_add_pd(fiy1,ty);
 642             fiz1             = _mm256_add_pd(fiz1,tz);
 643
 644             fjx0             = _mm256_add_pd(fjx0,tx);
 645             fjy0             = _mm256_add_pd(fjy0,ty);
 646             fjz0             = _mm256_add_pd(fjz0,tz);
 647
 648             /**************************
 649              * CALCULATE INTERACTIONS *
 650              **************************/
 651
 652             r20              = _mm256_mul_pd(rsq20,rinv20);
 653             r20              = _mm256_andnot_pd(dummy_mask,r20);
 654
 655             /* Compute parameters for interactions between i and j atoms */
 656             qq20             = _mm256_mul_pd(iq2,jq0);
 657
 658             /* EWALD ELECTROSTATICS */
 659
 660             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 661             ewrt             = _mm256_mul_pd(r20,ewtabscale);
 662             ewitab           = _mm256_cvttpd_epi32(ewrt);
 663             eweps            = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
 664             ewitab           = _mm_slli_epi32(ewitab,2);
 665             ewtabF           = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
 666             ewtabD           = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
 667             ewtabV           = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
 668             ewtabFn          = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
 669             GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
 670             felec            = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
 671             velec            = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
 672             velec            = _mm256_mul_pd(qq20,_mm256_sub_pd(rinv20,velec));
 673             felec            = _mm256_mul_pd(_mm256_mul_pd(qq20,rinv20),_mm256_sub_pd(rinvsq20,felec));
 674
 675             /* Update potential sum for this i atom from the interaction with this j atom. */
 676             velec            = _mm256_andnot_pd(dummy_mask,velec);
 677             velecsum         = _mm256_add_pd(velecsum,velec);
 678
 679             fscal            = felec;
 680
 681             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 682
 683             /* Calculate temporary vectorial force */
 684             tx               = _mm256_mul_pd(fscal,dx20);
 685             ty               = _mm256_mul_pd(fscal,dy20);
 686             tz               = _mm256_mul_pd(fscal,dz20);
 687
 688             /* Update vectorial force */
 689             fix2             = _mm256_add_pd(fix2,tx);
 690             fiy2             = _mm256_add_pd(fiy2,ty);
 691             fiz2             = _mm256_add_pd(fiz2,tz);
 692
 693             fjx0             = _mm256_add_pd(fjx0,tx);
 694             fjy0             = _mm256_add_pd(fjy0,ty);
 695             fjz0             = _mm256_add_pd(fjz0,tz);
 696
 697             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 698             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 699             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 700             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 701
 702             gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
 703
 704             /* Inner loop uses 163 flops */
 705         }
 706
 707         /* End of innermost loop */
 708
 709         gmx_mm256_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
 710                                                  f+i_coord_offset,fshift+i_shift_offset);
 711
 712         ggid                        = gid[iidx];
 713         /* Update potential energies */
 714         gmx_mm256_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
 715         gmx_mm256_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
 716
 717         /* Increment number of inner iterations */
 718         inneriter                  += j_index_end - j_index_start;
 719
 720         /* Outer loop uses 20 flops */
 721     }
 722
 723     /* Increment number of outer iterations */
 724     outeriter        += nri;
 725
 726     /* Update outer/inner flops */
 727
 728     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*163);
 729 }
 730 /*
 731  * Gromacs nonbonded kernel:   nb_kernel_ElecEw_VdwCSTab_GeomW3P1_F_avx_256_double
 732  * Electrostatics interaction: Ewald
 733  * VdW interaction:            CubicSplineTable
 734  * Geometry:                   Water3-Particle
 735  * Calculate force/pot:        Force
 736  */
 737 void
 738 nb_kernel_ElecEw_VdwCSTab_GeomW3P1_F_avx_256_double
 739                     (t_nblist                    * gmx_restrict       nlist,
 740                      rvec                        * gmx_restrict          xx,
 741                      rvec                        * gmx_restrict          ff,
 742                      t_forcerec                  * gmx_restrict          fr,
 743                      t_mdatoms                   * gmx_restrict     mdatoms,
 744                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 745                      t_nrnb                      * gmx_restrict        nrnb)
 746 {
 747     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 748      * just 0 for non-waters.
 749      * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
 750      * jnr indices corresponding to data put in the four positions in the SIMD register.
 751      */
 752     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 753     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 754     int              jnrA,jnrB,jnrC,jnrD;
 755     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
 756     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
 757     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
 758     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 759     real             rcutoff_scalar;
 760     real             *shiftvec,*fshift,*x,*f;
 761     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
 762     real             scratch[4*DIM];
 763     __m256d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 764     real *           vdwioffsetptr0;
 765     __m256d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 766     real *           vdwioffsetptr1;
 767     __m256d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 768     real *           vdwioffsetptr2;
 769     __m256d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 770     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
 771     __m256d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 772     __m256d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 773     __m256d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 774     __m256d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 775     __m256d          velec,felec,velecsum,facel,crf,krf,krf2;
 776     real             *charge;
 777     int              nvdwtype;
 778     __m256d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 779     int              *vdwtype;
 780     real             *vdwparam;
 781     __m256d          one_sixth   = _mm256_set1_pd(1.0/6.0);
 782     __m256d          one_twelfth = _mm256_set1_pd(1.0/12.0);
 783     __m128i          vfitab;
 784     __m128i          ifour       = _mm_set1_epi32(4);
 785     __m256d          rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
 786     real             *vftab;
 787     __m128i          ewitab;
 788     __m256d          ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
 789     __m256d          beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
 790     real             *ewtab;
 791     __m256d          dummy_mask,cutoff_mask;
 792     __m128           tmpmask0,tmpmask1;
 793     __m256d          signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
 794     __m256d          one     = _mm256_set1_pd(1.0);
 795     __m256d          two     = _mm256_set1_pd(2.0);
 796     x                = xx[0];
 797     f                = ff[0];
 798
 799     nri              = nlist->nri;
 800     iinr             = nlist->iinr;
 801     jindex           = nlist->jindex;
 802     jjnr             = nlist->jjnr;
 803     shiftidx         = nlist->shift;
 804     gid              = nlist->gid;
 805     shiftvec         = fr->shift_vec[0];
 806     fshift           = fr->fshift[0];
 807     facel            = _mm256_set1_pd(fr->epsfac);
 808     charge           = mdatoms->chargeA;
 809     nvdwtype         = fr->ntype;
 810     vdwparam         = fr->nbfp;
 811     vdwtype          = mdatoms->typeA;
 812
 813     vftab            = kernel_data->table_vdw->data;
 814     vftabscale       = _mm256_set1_pd(kernel_data->table_vdw->scale);
 815
 816     sh_ewald         = _mm256_set1_pd(fr->ic->sh_ewald);
 817     beta             = _mm256_set1_pd(fr->ic->ewaldcoeff_q);
 818     beta2            = _mm256_mul_pd(beta,beta);
 819     beta3            = _mm256_mul_pd(beta,beta2);
 820
 821     ewtab            = fr->ic->tabq_coul_F;
 822     ewtabscale       = _mm256_set1_pd(fr->ic->tabq_scale);
 823     ewtabhalfspace   = _mm256_set1_pd(0.5/fr->ic->tabq_scale);
 824
 825     /* Setup water-specific parameters */
 826     inr              = nlist->iinr[0];
 827     iq0              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
 828     iq1              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
 829     iq2              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
 830     vdwioffsetptr0   = vdwparam+2*nvdwtype*vdwtype[inr+0];
 831
 832     /* Avoid stupid compiler warnings */
 833     jnrA = jnrB = jnrC = jnrD = 0;
 834     j_coord_offsetA = 0;
 835     j_coord_offsetB = 0;
 836     j_coord_offsetC = 0;
 837     j_coord_offsetD = 0;
 838
 839     outeriter        = 0;
 840     inneriter        = 0;
 841
 842     for(iidx=0;iidx<4*DIM;iidx++)
 843     {
 844         scratch[iidx] = 0.0;
 845     }
 846
 847     /* Start outer loop over neighborlists */
 848     for(iidx=0; iidx<nri; iidx++)
 849     {
 850         /* Load shift vector for this list */
 851         i_shift_offset   = DIM*shiftidx[iidx];
 852
 853         /* Load limits for loop over neighbors */
 854         j_index_start    = jindex[iidx];
 855         j_index_end      = jindex[iidx+1];
 856
 857         /* Get outer coordinate index */
 858         inr              = iinr[iidx];
 859         i_coord_offset   = DIM*inr;
 860
 861         /* Load i particle coords and add shift vector */
 862         gmx_mm256_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
 863                                                     &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 864
 865         fix0             = _mm256_setzero_pd();
 866         fiy0             = _mm256_setzero_pd();
 867         fiz0             = _mm256_setzero_pd();
 868         fix1             = _mm256_setzero_pd();
 869         fiy1             = _mm256_setzero_pd();
 870         fiz1             = _mm256_setzero_pd();
 871         fix2             = _mm256_setzero_pd();
 872         fiy2             = _mm256_setzero_pd();
 873         fiz2             = _mm256_setzero_pd();
 874
 875         /* Start inner kernel loop */
 876         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 877         {
 878
 879             /* Get j neighbor index, and coordinate index */
 880             jnrA             = jjnr[jidx];
 881             jnrB             = jjnr[jidx+1];
 882             jnrC             = jjnr[jidx+2];
 883             jnrD             = jjnr[jidx+3];
 884             j_coord_offsetA  = DIM*jnrA;
 885             j_coord_offsetB  = DIM*jnrB;
 886             j_coord_offsetC  = DIM*jnrC;
 887             j_coord_offsetD  = DIM*jnrD;
 888
 889             /* load j atom coordinates */
 890             gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 891                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 892                                                  &jx0,&jy0,&jz0);
 893
 894             /* Calculate displacement vector */
 895             dx00             = _mm256_sub_pd(ix0,jx0);
 896             dy00             = _mm256_sub_pd(iy0,jy0);
 897             dz00             = _mm256_sub_pd(iz0,jz0);
 898             dx10             = _mm256_sub_pd(ix1,jx0);
 899             dy10             = _mm256_sub_pd(iy1,jy0);
 900             dz10             = _mm256_sub_pd(iz1,jz0);
 901             dx20             = _mm256_sub_pd(ix2,jx0);
 902             dy20             = _mm256_sub_pd(iy2,jy0);
 903             dz20             = _mm256_sub_pd(iz2,jz0);
 904
 905             /* Calculate squared distance and things based on it */
 906             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
 907             rsq10            = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
 908             rsq20            = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
 909
 910             rinv00           = gmx_mm256_invsqrt_pd(rsq00);
 911             rinv10           = gmx_mm256_invsqrt_pd(rsq10);
 912             rinv20           = gmx_mm256_invsqrt_pd(rsq20);
 913
 914             rinvsq00         = _mm256_mul_pd(rinv00,rinv00);
 915             rinvsq10         = _mm256_mul_pd(rinv10,rinv10);
 916             rinvsq20         = _mm256_mul_pd(rinv20,rinv20);
 917
 918             /* Load parameters for j particles */
 919             jq0              = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
 920                                                                  charge+jnrC+0,charge+jnrD+0);
 921             vdwjidx0A        = 2*vdwtype[jnrA+0];
 922             vdwjidx0B        = 2*vdwtype[jnrB+0];
 923             vdwjidx0C        = 2*vdwtype[jnrC+0];
 924             vdwjidx0D        = 2*vdwtype[jnrD+0];
 925
 926             fjx0             = _mm256_setzero_pd();
 927             fjy0             = _mm256_setzero_pd();
 928             fjz0             = _mm256_setzero_pd();
 929
 930             /**************************
 931              * CALCULATE INTERACTIONS *
 932              **************************/
 933
 934             r00              = _mm256_mul_pd(rsq00,rinv00);
 935
 936             /* Compute parameters for interactions between i and j atoms */
 937             qq00             = _mm256_mul_pd(iq0,jq0);
 938             gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
 939                                             vdwioffsetptr0+vdwjidx0B,
 940                                             vdwioffsetptr0+vdwjidx0C,
 941                                             vdwioffsetptr0+vdwjidx0D,
 942                                             &c6_00,&c12_00);
 943
 944             /* Calculate table index by multiplying r with table scale and truncate to integer */
 945             rt               = _mm256_mul_pd(r00,vftabscale);
 946             vfitab           = _mm256_cvttpd_epi32(rt);
 947             vfeps            = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
 948             vfitab           = _mm_slli_epi32(vfitab,3);
 949
 950             /* EWALD ELECTROSTATICS */
 951
 952             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 953             ewrt             = _mm256_mul_pd(r00,ewtabscale);
 954             ewitab           = _mm256_cvttpd_epi32(ewrt);
 955             eweps            = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
 956             gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
 957                                             ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
 958                                             &ewtabF,&ewtabFn);
 959             felec            = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
 960             felec            = _mm256_mul_pd(_mm256_mul_pd(qq00,rinv00),_mm256_sub_pd(rinvsq00,felec));
 961
 962             /* CUBIC SPLINE TABLE DISPERSION */
 963             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 964             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 965             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
 966             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
 967             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
 968             Heps             = _mm256_mul_pd(vfeps,H);
 969             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
 970             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
 971             fvdw6            = _mm256_mul_pd(c6_00,FF);
 972
 973             /* CUBIC SPLINE TABLE REPULSION */
 974             vfitab           = _mm_add_epi32(vfitab,ifour);
 975             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 976             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 977             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
 978             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
 979             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
 980             Heps             = _mm256_mul_pd(vfeps,H);
 981             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
 982             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
 983             fvdw12           = _mm256_mul_pd(c12_00,FF);
 984             fvdw             = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
 985
 986             fscal            = _mm256_add_pd(felec,fvdw);
 987
 988             /* Calculate temporary vectorial force */
 989             tx               = _mm256_mul_pd(fscal,dx00);
 990             ty               = _mm256_mul_pd(fscal,dy00);
 991             tz               = _mm256_mul_pd(fscal,dz00);
 992
 993             /* Update vectorial force */
 994             fix0             = _mm256_add_pd(fix0,tx);
 995             fiy0             = _mm256_add_pd(fiy0,ty);
 996             fiz0             = _mm256_add_pd(fiz0,tz);
 997
 998             fjx0             = _mm256_add_pd(fjx0,tx);
 999             fjy0             = _mm256_add_pd(fjy0,ty);
1000             fjz0             = _mm256_add_pd(fjz0,tz);
1001
1002             /**************************
1003              * CALCULATE INTERACTIONS *
1004              **************************/
1005
1006             r10              = _mm256_mul_pd(rsq10,rinv10);
1007
1008             /* Compute parameters for interactions between i and j atoms */
1009             qq10             = _mm256_mul_pd(iq1,jq0);
1010
1011             /* EWALD ELECTROSTATICS */
1012
1013             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1014             ewrt             = _mm256_mul_pd(r10,ewtabscale);
1015             ewitab           = _mm256_cvttpd_epi32(ewrt);
1016             eweps            = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1017             gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
1018                                             ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
1019                                             &ewtabF,&ewtabFn);
1020             felec            = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
1021             felec            = _mm256_mul_pd(_mm256_mul_pd(qq10,rinv10),_mm256_sub_pd(rinvsq10,felec));
1022
1023             fscal            = felec;
1024
1025             /* Calculate temporary vectorial force */
1026             tx               = _mm256_mul_pd(fscal,dx10);
1027             ty               = _mm256_mul_pd(fscal,dy10);
1028             tz               = _mm256_mul_pd(fscal,dz10);
1029
1030             /* Update vectorial force */
1031             fix1             = _mm256_add_pd(fix1,tx);
1032             fiy1             = _mm256_add_pd(fiy1,ty);
1033             fiz1             = _mm256_add_pd(fiz1,tz);
1034
1035             fjx0             = _mm256_add_pd(fjx0,tx);
1036             fjy0             = _mm256_add_pd(fjy0,ty);
1037             fjz0             = _mm256_add_pd(fjz0,tz);
1038
1039             /**************************
1040              * CALCULATE INTERACTIONS *
1041              **************************/
1042
1043             r20              = _mm256_mul_pd(rsq20,rinv20);
1044
1045             /* Compute parameters for interactions between i and j atoms */
1046             qq20             = _mm256_mul_pd(iq2,jq0);
1047
1048             /* EWALD ELECTROSTATICS */
1049
1050             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1051             ewrt             = _mm256_mul_pd(r20,ewtabscale);
1052             ewitab           = _mm256_cvttpd_epi32(ewrt);
1053             eweps            = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1054             gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
1055                                             ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
1056                                             &ewtabF,&ewtabFn);
1057             felec            = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
1058             felec            = _mm256_mul_pd(_mm256_mul_pd(qq20,rinv20),_mm256_sub_pd(rinvsq20,felec));
1059
1060             fscal            = felec;
1061
1062             /* Calculate temporary vectorial force */
1063             tx               = _mm256_mul_pd(fscal,dx20);
1064             ty               = _mm256_mul_pd(fscal,dy20);
1065             tz               = _mm256_mul_pd(fscal,dz20);
1066
1067             /* Update vectorial force */
1068             fix2             = _mm256_add_pd(fix2,tx);
1069             fiy2             = _mm256_add_pd(fiy2,ty);
1070             fiz2             = _mm256_add_pd(fiz2,tz);
1071
1072             fjx0             = _mm256_add_pd(fjx0,tx);
1073             fjy0             = _mm256_add_pd(fjy0,ty);
1074             fjz0             = _mm256_add_pd(fjz0,tz);
1075
1076             fjptrA             = f+j_coord_offsetA;
1077             fjptrB             = f+j_coord_offsetB;
1078             fjptrC             = f+j_coord_offsetC;
1079             fjptrD             = f+j_coord_offsetD;
1080
1081             gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1082
1083             /* Inner loop uses 137 flops */
1084         }
1085
1086         if(jidx<j_index_end)
1087         {
1088
1089             /* Get j neighbor index, and coordinate index */
1090             jnrlistA         = jjnr[jidx];
1091             jnrlistB         = jjnr[jidx+1];
1092             jnrlistC         = jjnr[jidx+2];
1093             jnrlistD         = jjnr[jidx+3];
1094             /* Sign of each element will be negative for non-real atoms.
1095              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1096              * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
1097              */
1098             tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1099
1100             tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
1101             tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
1102             dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
1103
1104             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
1105             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
1106             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
1107             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
1108             j_coord_offsetA  = DIM*jnrA;
1109             j_coord_offsetB  = DIM*jnrB;
1110             j_coord_offsetC  = DIM*jnrC;
1111             j_coord_offsetD  = DIM*jnrD;
1112
1113             /* load j atom coordinates */
1114             gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1115                                                  x+j_coord_offsetC,x+j_coord_offsetD,
1116                                                  &jx0,&jy0,&jz0);
1117
1118             /* Calculate displacement vector */
1119             dx00             = _mm256_sub_pd(ix0,jx0);
1120             dy00             = _mm256_sub_pd(iy0,jy0);
1121             dz00             = _mm256_sub_pd(iz0,jz0);
1122             dx10             = _mm256_sub_pd(ix1,jx0);
1123             dy10             = _mm256_sub_pd(iy1,jy0);
1124             dz10             = _mm256_sub_pd(iz1,jz0);
1125             dx20             = _mm256_sub_pd(ix2,jx0);
1126             dy20             = _mm256_sub_pd(iy2,jy0);
1127             dz20             = _mm256_sub_pd(iz2,jz0);
1128
1129             /* Calculate squared distance and things based on it */
1130             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
1131             rsq10            = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
1132             rsq20            = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
1133
1134             rinv00           = gmx_mm256_invsqrt_pd(rsq00);
1135             rinv10           = gmx_mm256_invsqrt_pd(rsq10);
1136             rinv20           = gmx_mm256_invsqrt_pd(rsq20);
1137
1138             rinvsq00         = _mm256_mul_pd(rinv00,rinv00);
1139             rinvsq10         = _mm256_mul_pd(rinv10,rinv10);
1140             rinvsq20         = _mm256_mul_pd(rinv20,rinv20);
1141
1142             /* Load parameters for j particles */
1143             jq0              = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
1144                                                                  charge+jnrC+0,charge+jnrD+0);
1145             vdwjidx0A        = 2*vdwtype[jnrA+0];
1146             vdwjidx0B        = 2*vdwtype[jnrB+0];
1147             vdwjidx0C        = 2*vdwtype[jnrC+0];
1148             vdwjidx0D        = 2*vdwtype[jnrD+0];
1149
1150             fjx0             = _mm256_setzero_pd();
1151             fjy0             = _mm256_setzero_pd();
1152             fjz0             = _mm256_setzero_pd();
1153
1154             /**************************
1155              * CALCULATE INTERACTIONS *
1156              **************************/
1157
1158             r00              = _mm256_mul_pd(rsq00,rinv00);
1159             r00              = _mm256_andnot_pd(dummy_mask,r00);
1160
1161             /* Compute parameters for interactions between i and j atoms */
1162             qq00             = _mm256_mul_pd(iq0,jq0);
1163             gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
1164                                             vdwioffsetptr0+vdwjidx0B,
1165                                             vdwioffsetptr0+vdwjidx0C,
1166                                             vdwioffsetptr0+vdwjidx0D,
1167                                             &c6_00,&c12_00);
1168
1169             /* Calculate table index by multiplying r with table scale and truncate to integer */
1170             rt               = _mm256_mul_pd(r00,vftabscale);
1171             vfitab           = _mm256_cvttpd_epi32(rt);
1172             vfeps            = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
1173             vfitab           = _mm_slli_epi32(vfitab,3);
1174
1175             /* EWALD ELECTROSTATICS */
1176
1177             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1178             ewrt             = _mm256_mul_pd(r00,ewtabscale);
1179             ewitab           = _mm256_cvttpd_epi32(ewrt);
1180             eweps            = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1181             gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
1182                                             ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
1183                                             &ewtabF,&ewtabFn);
1184             felec            = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
1185             felec            = _mm256_mul_pd(_mm256_mul_pd(qq00,rinv00),_mm256_sub_pd(rinvsq00,felec));
1186
1187             /* CUBIC SPLINE TABLE DISPERSION */
1188             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1189             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1190             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1191             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1192             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1193             Heps             = _mm256_mul_pd(vfeps,H);
1194             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1195             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1196             fvdw6            = _mm256_mul_pd(c6_00,FF);
1197
1198             /* CUBIC SPLINE TABLE REPULSION */
1199             vfitab           = _mm_add_epi32(vfitab,ifour);
1200             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1201             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1202             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1203             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1204             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1205             Heps             = _mm256_mul_pd(vfeps,H);
1206             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1207             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1208             fvdw12           = _mm256_mul_pd(c12_00,FF);
1209             fvdw             = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
1210
1211             fscal            = _mm256_add_pd(felec,fvdw);
1212
1213             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
1214
1215             /* Calculate temporary vectorial force */
1216             tx               = _mm256_mul_pd(fscal,dx00);
1217             ty               = _mm256_mul_pd(fscal,dy00);
1218             tz               = _mm256_mul_pd(fscal,dz00);
1219
1220             /* Update vectorial force */
1221             fix0             = _mm256_add_pd(fix0,tx);
1222             fiy0             = _mm256_add_pd(fiy0,ty);
1223             fiz0             = _mm256_add_pd(fiz0,tz);
1224
1225             fjx0             = _mm256_add_pd(fjx0,tx);
1226             fjy0             = _mm256_add_pd(fjy0,ty);
1227             fjz0             = _mm256_add_pd(fjz0,tz);
1228
1229             /**************************
1230              * CALCULATE INTERACTIONS *
1231              **************************/
1232
1233             r10              = _mm256_mul_pd(rsq10,rinv10);
1234             r10              = _mm256_andnot_pd(dummy_mask,r10);
1235
1236             /* Compute parameters for interactions between i and j atoms */
1237             qq10             = _mm256_mul_pd(iq1,jq0);
1238
1239             /* EWALD ELECTROSTATICS */
1240
1241             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1242             ewrt             = _mm256_mul_pd(r10,ewtabscale);
1243             ewitab           = _mm256_cvttpd_epi32(ewrt);
1244             eweps            = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1245             gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
1246                                             ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
1247                                             &ewtabF,&ewtabFn);
1248             felec            = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
1249             felec            = _mm256_mul_pd(_mm256_mul_pd(qq10,rinv10),_mm256_sub_pd(rinvsq10,felec));
1250
1251             fscal            = felec;
1252
1253             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
1254
1255             /* Calculate temporary vectorial force */
1256             tx               = _mm256_mul_pd(fscal,dx10);
1257             ty               = _mm256_mul_pd(fscal,dy10);
1258             tz               = _mm256_mul_pd(fscal,dz10);
1259
1260             /* Update vectorial force */
1261             fix1             = _mm256_add_pd(fix1,tx);
1262             fiy1             = _mm256_add_pd(fiy1,ty);
1263             fiz1             = _mm256_add_pd(fiz1,tz);
1264
1265             fjx0             = _mm256_add_pd(fjx0,tx);
1266             fjy0             = _mm256_add_pd(fjy0,ty);
1267             fjz0             = _mm256_add_pd(fjz0,tz);
1268
1269             /**************************
1270              * CALCULATE INTERACTIONS *
1271              **************************/
1272
1273             r20              = _mm256_mul_pd(rsq20,rinv20);
1274             r20              = _mm256_andnot_pd(dummy_mask,r20);
1275
1276             /* Compute parameters for interactions between i and j atoms */
1277             qq20             = _mm256_mul_pd(iq2,jq0);
1278
1279             /* EWALD ELECTROSTATICS */
1280
1281             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1282             ewrt             = _mm256_mul_pd(r20,ewtabscale);
1283             ewitab           = _mm256_cvttpd_epi32(ewrt);
1284             eweps            = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1285             gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
1286                                             ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
1287                                             &ewtabF,&ewtabFn);
1288             felec            = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
1289             felec            = _mm256_mul_pd(_mm256_mul_pd(qq20,rinv20),_mm256_sub_pd(rinvsq20,felec));
1290
1291             fscal            = felec;
1292
1293             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
1294
1295             /* Calculate temporary vectorial force */
1296             tx               = _mm256_mul_pd(fscal,dx20);
1297             ty               = _mm256_mul_pd(fscal,dy20);
1298             tz               = _mm256_mul_pd(fscal,dz20);
1299
1300             /* Update vectorial force */
1301             fix2             = _mm256_add_pd(fix2,tx);
1302             fiy2             = _mm256_add_pd(fiy2,ty);
1303             fiz2             = _mm256_add_pd(fiz2,tz);
1304
1305             fjx0             = _mm256_add_pd(fjx0,tx);
1306             fjy0             = _mm256_add_pd(fjy0,ty);
1307             fjz0             = _mm256_add_pd(fjz0,tz);
1308
1309             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1310             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1311             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1312             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1313
1314             gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1315
1316             /* Inner loop uses 140 flops */
1317         }
1318
1319         /* End of innermost loop */
1320
1321         gmx_mm256_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1322                                                  f+i_coord_offset,fshift+i_shift_offset);
1323
1324         /* Increment number of inner iterations */
1325         inneriter                  += j_index_end - j_index_start;
1326
1327         /* Outer loop uses 18 flops */
1328     }
1329
1330     /* Increment number of outer iterations */
1331     outeriter        += nri;
1332
1333     /* Update outer/inner flops */
1334
1335     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*140);
1336 }