src/gromacs/gmxlib/nonbonded/nb_kernel_avx_256_double/nb_kernel_ElecEwSw_VdwLJSw_GeomP1P1_avx_256_double.c

   1 /*
   2  * Note: this file was generated by the Gromacs avx_256_double kernel generator.
   3  *
   4  *                This source code is part of
   5  *
   6  *                 G   R   O   M   A   C   S
   7  *
   8  * Copyright (c) 2001-2012, The GROMACS Development Team
   9  *
  10  * Gromacs is a library for molecular simulation and trajectory analysis,
  11  * written by Erik Lindahl, David van der Spoel, Berk Hess, and others - for
  12  * a full list of developers and information, check out http://www.gromacs.org
  13  *
  14  * This program is free software; you can redistribute it and/or modify it under
  15  * the terms of the GNU Lesser General Public License as published by the Free
  16  * Software Foundation; either version 2 of the License, or (at your option) any
  17  * later version.
  18  *
  19  * To help fund GROMACS development, we humbly ask that you cite
  20  * the papers people have written on it - you can find them on the website.
  21  */
  22 #ifdef HAVE_CONFIG_H
  23 #include <config.h>
  24 #endif
  25
  26 #include <math.h>
  27
  28 #include "../nb_kernel.h"
  29 #include "types/simple.h"
  30 #include "vec.h"
  31 #include "nrnb.h"
  32
  33 #include "gmx_math_x86_avx_256_double.h"
  34 #include "kernelutil_x86_avx_256_double.h"
  35
  36 /*
  37  * Gromacs nonbonded kernel:   nb_kernel_ElecEwSw_VdwLJSw_GeomP1P1_VF_avx_256_double
  38  * Electrostatics interaction: Ewald
  39  * VdW interaction:            LennardJones
  40  * Geometry:                   Particle-Particle
  41  * Calculate force/pot:        PotentialAndForce
  42  */
  43 void
  44 nb_kernel_ElecEwSw_VdwLJSw_GeomP1P1_VF_avx_256_double
  45                     (t_nblist * gmx_restrict                nlist,
  46                      rvec * gmx_restrict                    xx,
  47                      rvec * gmx_restrict                    ff,
  48                      t_forcerec * gmx_restrict              fr,
  49                      t_mdatoms * gmx_restrict               mdatoms,
  50                      nb_kernel_data_t * gmx_restrict        kernel_data,
  51                      t_nrnb * gmx_restrict                  nrnb)
  52 {
  53     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  54      * just 0 for non-waters.
  55      * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
  56      * jnr indices corresponding to data put in the four positions in the SIMD register.
  57      */
  58     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  59     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  60     int              jnrA,jnrB,jnrC,jnrD;
  61     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
  62     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
  63     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  64     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  65     real             rcutoff_scalar;
  66     real             *shiftvec,*fshift,*x,*f;
  67     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
  68     real             scratch[4*DIM];
  69     __m256d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  70     real *           vdwioffsetptr0;
  71     __m256d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  72     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
  73     __m256d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  74     __m256d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  75     __m256d          velec,felec,velecsum,facel,crf,krf,krf2;
  76     real             *charge;
  77     int              nvdwtype;
  78     __m256d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  79     int              *vdwtype;
  80     real             *vdwparam;
  81     __m256d          one_sixth   = _mm256_set1_pd(1.0/6.0);
  82     __m256d          one_twelfth = _mm256_set1_pd(1.0/12.0);
  83     __m128i          ewitab;
  84     __m256d          ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
  85     __m256d          beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
  86     real             *ewtab;
  87     __m256d          rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
  88     real             rswitch_scalar,d_scalar;
  89     __m256d          dummy_mask,cutoff_mask;
  90     __m128           tmpmask0,tmpmask1;
  91     __m256d          signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
  92     __m256d          one     = _mm256_set1_pd(1.0);
  93     __m256d          two     = _mm256_set1_pd(2.0);
  94     x                = xx[0];
  95     f                = ff[0];
  96
  97     nri              = nlist->nri;
  98     iinr             = nlist->iinr;
  99     jindex           = nlist->jindex;
 100     jjnr             = nlist->jjnr;
 101     shiftidx         = nlist->shift;
 102     gid              = nlist->gid;
 103     shiftvec         = fr->shift_vec[0];
 104     fshift           = fr->fshift[0];
 105     facel            = _mm256_set1_pd(fr->epsfac);
 106     charge           = mdatoms->chargeA;
 107     nvdwtype         = fr->ntype;
 108     vdwparam         = fr->nbfp;
 109     vdwtype          = mdatoms->typeA;
 110
 111     sh_ewald         = _mm256_set1_pd(fr->ic->sh_ewald);
 112     beta             = _mm256_set1_pd(fr->ic->ewaldcoeff);
 113     beta2            = _mm256_mul_pd(beta,beta);
 114     beta3            = _mm256_mul_pd(beta,beta2);
 115
 116     ewtab            = fr->ic->tabq_coul_FDV0;
 117     ewtabscale       = _mm256_set1_pd(fr->ic->tabq_scale);
 118     ewtabhalfspace   = _mm256_set1_pd(0.5/fr->ic->tabq_scale);
 119
 120     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 121     rcutoff_scalar   = fr->rcoulomb;
 122     rcutoff          = _mm256_set1_pd(rcutoff_scalar);
 123     rcutoff2         = _mm256_mul_pd(rcutoff,rcutoff);
 124
 125     rswitch_scalar   = fr->rcoulomb_switch;
 126     rswitch          = _mm256_set1_pd(rswitch_scalar);
 127     /* Setup switch parameters */
 128     d_scalar         = rcutoff_scalar-rswitch_scalar;
 129     d                = _mm256_set1_pd(d_scalar);
 130     swV3             = _mm256_set1_pd(-10.0/(d_scalar*d_scalar*d_scalar));
 131     swV4             = _mm256_set1_pd( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
 132     swV5             = _mm256_set1_pd( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
 133     swF2             = _mm256_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar));
 134     swF3             = _mm256_set1_pd( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
 135     swF4             = _mm256_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
 136
 137     /* Avoid stupid compiler warnings */
 138     jnrA = jnrB = jnrC = jnrD = 0;
 139     j_coord_offsetA = 0;
 140     j_coord_offsetB = 0;
 141     j_coord_offsetC = 0;
 142     j_coord_offsetD = 0;
 143
 144     outeriter        = 0;
 145     inneriter        = 0;
 146
 147     for(iidx=0;iidx<4*DIM;iidx++)
 148     {
 149         scratch[iidx] = 0.0;
 150     }
 151
 152     /* Start outer loop over neighborlists */
 153     for(iidx=0; iidx<nri; iidx++)
 154     {
 155         /* Load shift vector for this list */
 156         i_shift_offset   = DIM*shiftidx[iidx];
 157
 158         /* Load limits for loop over neighbors */
 159         j_index_start    = jindex[iidx];
 160         j_index_end      = jindex[iidx+1];
 161
 162         /* Get outer coordinate index */
 163         inr              = iinr[iidx];
 164         i_coord_offset   = DIM*inr;
 165
 166         /* Load i particle coords and add shift vector */
 167         gmx_mm256_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 168
 169         fix0             = _mm256_setzero_pd();
 170         fiy0             = _mm256_setzero_pd();
 171         fiz0             = _mm256_setzero_pd();
 172
 173         /* Load parameters for i particles */
 174         iq0              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
 175         vdwioffsetptr0   = vdwparam+2*nvdwtype*vdwtype[inr+0];
 176
 177         /* Reset potential sums */
 178         velecsum         = _mm256_setzero_pd();
 179         vvdwsum          = _mm256_setzero_pd();
 180
 181         /* Start inner kernel loop */
 182         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 183         {
 184
 185             /* Get j neighbor index, and coordinate index */
 186             jnrA             = jjnr[jidx];
 187             jnrB             = jjnr[jidx+1];
 188             jnrC             = jjnr[jidx+2];
 189             jnrD             = jjnr[jidx+3];
 190             j_coord_offsetA  = DIM*jnrA;
 191             j_coord_offsetB  = DIM*jnrB;
 192             j_coord_offsetC  = DIM*jnrC;
 193             j_coord_offsetD  = DIM*jnrD;
 194
 195             /* load j atom coordinates */
 196             gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 197                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 198                                                  &jx0,&jy0,&jz0);
 199
 200             /* Calculate displacement vector */
 201             dx00             = _mm256_sub_pd(ix0,jx0);
 202             dy00             = _mm256_sub_pd(iy0,jy0);
 203             dz00             = _mm256_sub_pd(iz0,jz0);
 204
 205             /* Calculate squared distance and things based on it */
 206             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
 207
 208             rinv00           = gmx_mm256_invsqrt_pd(rsq00);
 209
 210             rinvsq00         = _mm256_mul_pd(rinv00,rinv00);
 211
 212             /* Load parameters for j particles */
 213             jq0              = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
 214                                                                  charge+jnrC+0,charge+jnrD+0);
 215             vdwjidx0A        = 2*vdwtype[jnrA+0];
 216             vdwjidx0B        = 2*vdwtype[jnrB+0];
 217             vdwjidx0C        = 2*vdwtype[jnrC+0];
 218             vdwjidx0D        = 2*vdwtype[jnrD+0];
 219
 220             /**************************
 221              * CALCULATE INTERACTIONS *
 222              **************************/
 223
 224             if (gmx_mm256_any_lt(rsq00,rcutoff2))
 225             {
 226
 227             r00              = _mm256_mul_pd(rsq00,rinv00);
 228
 229             /* Compute parameters for interactions between i and j atoms */
 230             qq00             = _mm256_mul_pd(iq0,jq0);
 231             gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
 232                                             vdwioffsetptr0+vdwjidx0B,
 233                                             vdwioffsetptr0+vdwjidx0C,
 234                                             vdwioffsetptr0+vdwjidx0D,
 235                                             &c6_00,&c12_00);
 236
 237             /* EWALD ELECTROSTATICS */
 238
 239             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 240             ewrt             = _mm256_mul_pd(r00,ewtabscale);
 241             ewitab           = _mm256_cvttpd_epi32(ewrt);
 242             eweps            = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
 243             ewitab           = _mm_slli_epi32(ewitab,2);
 244             ewtabF           = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
 245             ewtabD           = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
 246             ewtabV           = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
 247             ewtabFn          = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
 248             GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
 249             felec            = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
 250             velec            = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
 251             velec            = _mm256_mul_pd(qq00,_mm256_sub_pd(rinv00,velec));
 252             felec            = _mm256_mul_pd(_mm256_mul_pd(qq00,rinv00),_mm256_sub_pd(rinvsq00,felec));
 253
 254             /* LENNARD-JONES DISPERSION/REPULSION */
 255
 256             rinvsix          = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 257             vvdw6            = _mm256_mul_pd(c6_00,rinvsix);
 258             vvdw12           = _mm256_mul_pd(c12_00,_mm256_mul_pd(rinvsix,rinvsix));
 259             vvdw             = _mm256_sub_pd( _mm256_mul_pd(vvdw12,one_twelfth) , _mm256_mul_pd(vvdw6,one_sixth) );
 260             fvdw             = _mm256_mul_pd(_mm256_sub_pd(vvdw12,vvdw6),rinvsq00);
 261
 262             d                = _mm256_sub_pd(r00,rswitch);
 263             d                = _mm256_max_pd(d,_mm256_setzero_pd());
 264             d2               = _mm256_mul_pd(d,d);
 265             sw               = _mm256_add_pd(one,_mm256_mul_pd(d2,_mm256_mul_pd(d,_mm256_add_pd(swV3,_mm256_mul_pd(d,_mm256_add_pd(swV4,_mm256_mul_pd(d,swV5)))))));
 266
 267             dsw              = _mm256_mul_pd(d2,_mm256_add_pd(swF2,_mm256_mul_pd(d,_mm256_add_pd(swF3,_mm256_mul_pd(d,swF4)))));
 268
 269             /* Evaluate switch function */
 270             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 271             felec            = _mm256_sub_pd( _mm256_mul_pd(felec,sw) , _mm256_mul_pd(rinv00,_mm256_mul_pd(velec,dsw)) );
 272             fvdw             = _mm256_sub_pd( _mm256_mul_pd(fvdw,sw) , _mm256_mul_pd(rinv00,_mm256_mul_pd(vvdw,dsw)) );
 273             velec            = _mm256_mul_pd(velec,sw);
 274             vvdw             = _mm256_mul_pd(vvdw,sw);
 275             cutoff_mask      = _mm256_cmp_pd(rsq00,rcutoff2,_CMP_LT_OQ);
 276
 277             /* Update potential sum for this i atom from the interaction with this j atom. */
 278             velec            = _mm256_and_pd(velec,cutoff_mask);
 279             velecsum         = _mm256_add_pd(velecsum,velec);
 280             vvdw             = _mm256_and_pd(vvdw,cutoff_mask);
 281             vvdwsum          = _mm256_add_pd(vvdwsum,vvdw);
 282
 283             fscal            = _mm256_add_pd(felec,fvdw);
 284
 285             fscal            = _mm256_and_pd(fscal,cutoff_mask);
 286
 287             /* Calculate temporary vectorial force */
 288             tx               = _mm256_mul_pd(fscal,dx00);
 289             ty               = _mm256_mul_pd(fscal,dy00);
 290             tz               = _mm256_mul_pd(fscal,dz00);
 291
 292             /* Update vectorial force */
 293             fix0             = _mm256_add_pd(fix0,tx);
 294             fiy0             = _mm256_add_pd(fiy0,ty);
 295             fiz0             = _mm256_add_pd(fiz0,tz);
 296
 297             fjptrA             = f+j_coord_offsetA;
 298             fjptrB             = f+j_coord_offsetB;
 299             fjptrC             = f+j_coord_offsetC;
 300             fjptrD             = f+j_coord_offsetD;
 301             gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 302
 303             }
 304
 305             /* Inner loop uses 83 flops */
 306         }
 307
 308         if(jidx<j_index_end)
 309         {
 310
 311             /* Get j neighbor index, and coordinate index */
 312             jnrlistA         = jjnr[jidx];
 313             jnrlistB         = jjnr[jidx+1];
 314             jnrlistC         = jjnr[jidx+2];
 315             jnrlistD         = jjnr[jidx+3];
 316             /* Sign of each element will be negative for non-real atoms.
 317              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 318              * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
 319              */
 320             tmpmask0 = gmx_mm_castsi128_pd(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 321
 322             tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
 323             tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
 324             dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
 325
 326             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 327             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 328             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 329             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 330             j_coord_offsetA  = DIM*jnrA;
 331             j_coord_offsetB  = DIM*jnrB;
 332             j_coord_offsetC  = DIM*jnrC;
 333             j_coord_offsetD  = DIM*jnrD;
 334
 335             /* load j atom coordinates */
 336             gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 337                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 338                                                  &jx0,&jy0,&jz0);
 339
 340             /* Calculate displacement vector */
 341             dx00             = _mm256_sub_pd(ix0,jx0);
 342             dy00             = _mm256_sub_pd(iy0,jy0);
 343             dz00             = _mm256_sub_pd(iz0,jz0);
 344
 345             /* Calculate squared distance and things based on it */
 346             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
 347
 348             rinv00           = gmx_mm256_invsqrt_pd(rsq00);
 349
 350             rinvsq00         = _mm256_mul_pd(rinv00,rinv00);
 351
 352             /* Load parameters for j particles */
 353             jq0              = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
 354                                                                  charge+jnrC+0,charge+jnrD+0);
 355             vdwjidx0A        = 2*vdwtype[jnrA+0];
 356             vdwjidx0B        = 2*vdwtype[jnrB+0];
 357             vdwjidx0C        = 2*vdwtype[jnrC+0];
 358             vdwjidx0D        = 2*vdwtype[jnrD+0];
 359
 360             /**************************
 361              * CALCULATE INTERACTIONS *
 362              **************************/
 363
 364             if (gmx_mm256_any_lt(rsq00,rcutoff2))
 365             {
 366
 367             r00              = _mm256_mul_pd(rsq00,rinv00);
 368             r00              = _mm256_andnot_pd(dummy_mask,r00);
 369
 370             /* Compute parameters for interactions between i and j atoms */
 371             qq00             = _mm256_mul_pd(iq0,jq0);
 372             gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
 373                                             vdwioffsetptr0+vdwjidx0B,
 374                                             vdwioffsetptr0+vdwjidx0C,
 375                                             vdwioffsetptr0+vdwjidx0D,
 376                                             &c6_00,&c12_00);
 377
 378             /* EWALD ELECTROSTATICS */
 379
 380             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 381             ewrt             = _mm256_mul_pd(r00,ewtabscale);
 382             ewitab           = _mm256_cvttpd_epi32(ewrt);
 383             eweps            = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
 384             ewitab           = _mm_slli_epi32(ewitab,2);
 385             ewtabF           = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
 386             ewtabD           = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
 387             ewtabV           = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
 388             ewtabFn          = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
 389             GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
 390             felec            = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
 391             velec            = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
 392             velec            = _mm256_mul_pd(qq00,_mm256_sub_pd(rinv00,velec));
 393             felec            = _mm256_mul_pd(_mm256_mul_pd(qq00,rinv00),_mm256_sub_pd(rinvsq00,felec));
 394
 395             /* LENNARD-JONES DISPERSION/REPULSION */
 396
 397             rinvsix          = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 398             vvdw6            = _mm256_mul_pd(c6_00,rinvsix);
 399             vvdw12           = _mm256_mul_pd(c12_00,_mm256_mul_pd(rinvsix,rinvsix));
 400             vvdw             = _mm256_sub_pd( _mm256_mul_pd(vvdw12,one_twelfth) , _mm256_mul_pd(vvdw6,one_sixth) );
 401             fvdw             = _mm256_mul_pd(_mm256_sub_pd(vvdw12,vvdw6),rinvsq00);
 402
 403             d                = _mm256_sub_pd(r00,rswitch);
 404             d                = _mm256_max_pd(d,_mm256_setzero_pd());
 405             d2               = _mm256_mul_pd(d,d);
 406             sw               = _mm256_add_pd(one,_mm256_mul_pd(d2,_mm256_mul_pd(d,_mm256_add_pd(swV3,_mm256_mul_pd(d,_mm256_add_pd(swV4,_mm256_mul_pd(d,swV5)))))));
 407
 408             dsw              = _mm256_mul_pd(d2,_mm256_add_pd(swF2,_mm256_mul_pd(d,_mm256_add_pd(swF3,_mm256_mul_pd(d,swF4)))));
 409
 410             /* Evaluate switch function */
 411             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 412             felec            = _mm256_sub_pd( _mm256_mul_pd(felec,sw) , _mm256_mul_pd(rinv00,_mm256_mul_pd(velec,dsw)) );
 413             fvdw             = _mm256_sub_pd( _mm256_mul_pd(fvdw,sw) , _mm256_mul_pd(rinv00,_mm256_mul_pd(vvdw,dsw)) );
 414             velec            = _mm256_mul_pd(velec,sw);
 415             vvdw             = _mm256_mul_pd(vvdw,sw);
 416             cutoff_mask      = _mm256_cmp_pd(rsq00,rcutoff2,_CMP_LT_OQ);
 417
 418             /* Update potential sum for this i atom from the interaction with this j atom. */
 419             velec            = _mm256_and_pd(velec,cutoff_mask);
 420             velec            = _mm256_andnot_pd(dummy_mask,velec);
 421             velecsum         = _mm256_add_pd(velecsum,velec);
 422             vvdw             = _mm256_and_pd(vvdw,cutoff_mask);
 423             vvdw             = _mm256_andnot_pd(dummy_mask,vvdw);
 424             vvdwsum          = _mm256_add_pd(vvdwsum,vvdw);
 425
 426             fscal            = _mm256_add_pd(felec,fvdw);
 427
 428             fscal            = _mm256_and_pd(fscal,cutoff_mask);
 429
 430             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 431
 432             /* Calculate temporary vectorial force */
 433             tx               = _mm256_mul_pd(fscal,dx00);
 434             ty               = _mm256_mul_pd(fscal,dy00);
 435             tz               = _mm256_mul_pd(fscal,dz00);
 436
 437             /* Update vectorial force */
 438             fix0             = _mm256_add_pd(fix0,tx);
 439             fiy0             = _mm256_add_pd(fiy0,ty);
 440             fiz0             = _mm256_add_pd(fiz0,tz);
 441
 442             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 443             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 444             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 445             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 446             gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 447
 448             }
 449
 450             /* Inner loop uses 84 flops */
 451         }
 452
 453         /* End of innermost loop */
 454
 455         gmx_mm256_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
 456                                                  f+i_coord_offset,fshift+i_shift_offset);
 457
 458         ggid                        = gid[iidx];
 459         /* Update potential energies */
 460         gmx_mm256_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
 461         gmx_mm256_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
 462
 463         /* Increment number of inner iterations */
 464         inneriter                  += j_index_end - j_index_start;
 465
 466         /* Outer loop uses 9 flops */
 467     }
 468
 469     /* Increment number of outer iterations */
 470     outeriter        += nri;
 471
 472     /* Update outer/inner flops */
 473
 474     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*84);
 475 }
 476 /*
 477  * Gromacs nonbonded kernel:   nb_kernel_ElecEwSw_VdwLJSw_GeomP1P1_F_avx_256_double
 478  * Electrostatics interaction: Ewald
 479  * VdW interaction:            LennardJones
 480  * Geometry:                   Particle-Particle
 481  * Calculate force/pot:        Force
 482  */
 483 void
 484 nb_kernel_ElecEwSw_VdwLJSw_GeomP1P1_F_avx_256_double
 485                     (t_nblist * gmx_restrict                nlist,
 486                      rvec * gmx_restrict                    xx,
 487                      rvec * gmx_restrict                    ff,
 488                      t_forcerec * gmx_restrict              fr,
 489                      t_mdatoms * gmx_restrict               mdatoms,
 490                      nb_kernel_data_t * gmx_restrict        kernel_data,
 491                      t_nrnb * gmx_restrict                  nrnb)
 492 {
 493     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 494      * just 0 for non-waters.
 495      * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
 496      * jnr indices corresponding to data put in the four positions in the SIMD register.
 497      */
 498     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 499     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 500     int              jnrA,jnrB,jnrC,jnrD;
 501     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
 502     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
 503     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
 504     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 505     real             rcutoff_scalar;
 506     real             *shiftvec,*fshift,*x,*f;
 507     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
 508     real             scratch[4*DIM];
 509     __m256d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 510     real *           vdwioffsetptr0;
 511     __m256d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 512     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
 513     __m256d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 514     __m256d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 515     __m256d          velec,felec,velecsum,facel,crf,krf,krf2;
 516     real             *charge;
 517     int              nvdwtype;
 518     __m256d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 519     int              *vdwtype;
 520     real             *vdwparam;
 521     __m256d          one_sixth   = _mm256_set1_pd(1.0/6.0);
 522     __m256d          one_twelfth = _mm256_set1_pd(1.0/12.0);
 523     __m128i          ewitab;
 524     __m256d          ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
 525     __m256d          beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
 526     real             *ewtab;
 527     __m256d          rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
 528     real             rswitch_scalar,d_scalar;
 529     __m256d          dummy_mask,cutoff_mask;
 530     __m128           tmpmask0,tmpmask1;
 531     __m256d          signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
 532     __m256d          one     = _mm256_set1_pd(1.0);
 533     __m256d          two     = _mm256_set1_pd(2.0);
 534     x                = xx[0];
 535     f                = ff[0];
 536
 537     nri              = nlist->nri;
 538     iinr             = nlist->iinr;
 539     jindex           = nlist->jindex;
 540     jjnr             = nlist->jjnr;
 541     shiftidx         = nlist->shift;
 542     gid              = nlist->gid;
 543     shiftvec         = fr->shift_vec[0];
 544     fshift           = fr->fshift[0];
 545     facel            = _mm256_set1_pd(fr->epsfac);
 546     charge           = mdatoms->chargeA;
 547     nvdwtype         = fr->ntype;
 548     vdwparam         = fr->nbfp;
 549     vdwtype          = mdatoms->typeA;
 550
 551     sh_ewald         = _mm256_set1_pd(fr->ic->sh_ewald);
 552     beta             = _mm256_set1_pd(fr->ic->ewaldcoeff);
 553     beta2            = _mm256_mul_pd(beta,beta);
 554     beta3            = _mm256_mul_pd(beta,beta2);
 555
 556     ewtab            = fr->ic->tabq_coul_FDV0;
 557     ewtabscale       = _mm256_set1_pd(fr->ic->tabq_scale);
 558     ewtabhalfspace   = _mm256_set1_pd(0.5/fr->ic->tabq_scale);
 559
 560     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 561     rcutoff_scalar   = fr->rcoulomb;
 562     rcutoff          = _mm256_set1_pd(rcutoff_scalar);
 563     rcutoff2         = _mm256_mul_pd(rcutoff,rcutoff);
 564
 565     rswitch_scalar   = fr->rcoulomb_switch;
 566     rswitch          = _mm256_set1_pd(rswitch_scalar);
 567     /* Setup switch parameters */
 568     d_scalar         = rcutoff_scalar-rswitch_scalar;
 569     d                = _mm256_set1_pd(d_scalar);
 570     swV3             = _mm256_set1_pd(-10.0/(d_scalar*d_scalar*d_scalar));
 571     swV4             = _mm256_set1_pd( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
 572     swV5             = _mm256_set1_pd( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
 573     swF2             = _mm256_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar));
 574     swF3             = _mm256_set1_pd( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
 575     swF4             = _mm256_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
 576
 577     /* Avoid stupid compiler warnings */
 578     jnrA = jnrB = jnrC = jnrD = 0;
 579     j_coord_offsetA = 0;
 580     j_coord_offsetB = 0;
 581     j_coord_offsetC = 0;
 582     j_coord_offsetD = 0;
 583
 584     outeriter        = 0;
 585     inneriter        = 0;
 586
 587     for(iidx=0;iidx<4*DIM;iidx++)
 588     {
 589         scratch[iidx] = 0.0;
 590     }
 591
 592     /* Start outer loop over neighborlists */
 593     for(iidx=0; iidx<nri; iidx++)
 594     {
 595         /* Load shift vector for this list */
 596         i_shift_offset   = DIM*shiftidx[iidx];
 597
 598         /* Load limits for loop over neighbors */
 599         j_index_start    = jindex[iidx];
 600         j_index_end      = jindex[iidx+1];
 601
 602         /* Get outer coordinate index */
 603         inr              = iinr[iidx];
 604         i_coord_offset   = DIM*inr;
 605
 606         /* Load i particle coords and add shift vector */
 607         gmx_mm256_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 608
 609         fix0             = _mm256_setzero_pd();
 610         fiy0             = _mm256_setzero_pd();
 611         fiz0             = _mm256_setzero_pd();
 612
 613         /* Load parameters for i particles */
 614         iq0              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
 615         vdwioffsetptr0   = vdwparam+2*nvdwtype*vdwtype[inr+0];
 616
 617         /* Start inner kernel loop */
 618         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 619         {
 620
 621             /* Get j neighbor index, and coordinate index */
 622             jnrA             = jjnr[jidx];
 623             jnrB             = jjnr[jidx+1];
 624             jnrC             = jjnr[jidx+2];
 625             jnrD             = jjnr[jidx+3];
 626             j_coord_offsetA  = DIM*jnrA;
 627             j_coord_offsetB  = DIM*jnrB;
 628             j_coord_offsetC  = DIM*jnrC;
 629             j_coord_offsetD  = DIM*jnrD;
 630
 631             /* load j atom coordinates */
 632             gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 633                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 634                                                  &jx0,&jy0,&jz0);
 635
 636             /* Calculate displacement vector */
 637             dx00             = _mm256_sub_pd(ix0,jx0);
 638             dy00             = _mm256_sub_pd(iy0,jy0);
 639             dz00             = _mm256_sub_pd(iz0,jz0);
 640
 641             /* Calculate squared distance and things based on it */
 642             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
 643
 644             rinv00           = gmx_mm256_invsqrt_pd(rsq00);
 645
 646             rinvsq00         = _mm256_mul_pd(rinv00,rinv00);
 647
 648             /* Load parameters for j particles */
 649             jq0              = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
 650                                                                  charge+jnrC+0,charge+jnrD+0);
 651             vdwjidx0A        = 2*vdwtype[jnrA+0];
 652             vdwjidx0B        = 2*vdwtype[jnrB+0];
 653             vdwjidx0C        = 2*vdwtype[jnrC+0];
 654             vdwjidx0D        = 2*vdwtype[jnrD+0];
 655
 656             /**************************
 657              * CALCULATE INTERACTIONS *
 658              **************************/
 659
 660             if (gmx_mm256_any_lt(rsq00,rcutoff2))
 661             {
 662
 663             r00              = _mm256_mul_pd(rsq00,rinv00);
 664
 665             /* Compute parameters for interactions between i and j atoms */
 666             qq00             = _mm256_mul_pd(iq0,jq0);
 667             gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
 668                                             vdwioffsetptr0+vdwjidx0B,
 669                                             vdwioffsetptr0+vdwjidx0C,
 670                                             vdwioffsetptr0+vdwjidx0D,
 671                                             &c6_00,&c12_00);
 672
 673             /* EWALD ELECTROSTATICS */
 674
 675             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 676             ewrt             = _mm256_mul_pd(r00,ewtabscale);
 677             ewitab           = _mm256_cvttpd_epi32(ewrt);
 678             eweps            = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
 679             ewitab           = _mm_slli_epi32(ewitab,2);
 680             ewtabF           = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
 681             ewtabD           = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
 682             ewtabV           = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
 683             ewtabFn          = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
 684             GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
 685             felec            = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
 686             velec            = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
 687             velec            = _mm256_mul_pd(qq00,_mm256_sub_pd(rinv00,velec));
 688             felec            = _mm256_mul_pd(_mm256_mul_pd(qq00,rinv00),_mm256_sub_pd(rinvsq00,felec));
 689
 690             /* LENNARD-JONES DISPERSION/REPULSION */
 691
 692             rinvsix          = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 693             vvdw6            = _mm256_mul_pd(c6_00,rinvsix);
 694             vvdw12           = _mm256_mul_pd(c12_00,_mm256_mul_pd(rinvsix,rinvsix));
 695             vvdw             = _mm256_sub_pd( _mm256_mul_pd(vvdw12,one_twelfth) , _mm256_mul_pd(vvdw6,one_sixth) );
 696             fvdw             = _mm256_mul_pd(_mm256_sub_pd(vvdw12,vvdw6),rinvsq00);
 697
 698             d                = _mm256_sub_pd(r00,rswitch);
 699             d                = _mm256_max_pd(d,_mm256_setzero_pd());
 700             d2               = _mm256_mul_pd(d,d);
 701             sw               = _mm256_add_pd(one,_mm256_mul_pd(d2,_mm256_mul_pd(d,_mm256_add_pd(swV3,_mm256_mul_pd(d,_mm256_add_pd(swV4,_mm256_mul_pd(d,swV5)))))));
 702
 703             dsw              = _mm256_mul_pd(d2,_mm256_add_pd(swF2,_mm256_mul_pd(d,_mm256_add_pd(swF3,_mm256_mul_pd(d,swF4)))));
 704
 705             /* Evaluate switch function */
 706             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 707             felec            = _mm256_sub_pd( _mm256_mul_pd(felec,sw) , _mm256_mul_pd(rinv00,_mm256_mul_pd(velec,dsw)) );
 708             fvdw             = _mm256_sub_pd( _mm256_mul_pd(fvdw,sw) , _mm256_mul_pd(rinv00,_mm256_mul_pd(vvdw,dsw)) );
 709             cutoff_mask      = _mm256_cmp_pd(rsq00,rcutoff2,_CMP_LT_OQ);
 710
 711             fscal            = _mm256_add_pd(felec,fvdw);
 712
 713             fscal            = _mm256_and_pd(fscal,cutoff_mask);
 714
 715             /* Calculate temporary vectorial force */
 716             tx               = _mm256_mul_pd(fscal,dx00);
 717             ty               = _mm256_mul_pd(fscal,dy00);
 718             tz               = _mm256_mul_pd(fscal,dz00);
 719
 720             /* Update vectorial force */
 721             fix0             = _mm256_add_pd(fix0,tx);
 722             fiy0             = _mm256_add_pd(fiy0,ty);
 723             fiz0             = _mm256_add_pd(fiz0,tz);
 724
 725             fjptrA             = f+j_coord_offsetA;
 726             fjptrB             = f+j_coord_offsetB;
 727             fjptrC             = f+j_coord_offsetC;
 728             fjptrD             = f+j_coord_offsetD;
 729             gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 730
 731             }
 732
 733             /* Inner loop uses 77 flops */
 734         }
 735
 736         if(jidx<j_index_end)
 737         {
 738
 739             /* Get j neighbor index, and coordinate index */
 740             jnrlistA         = jjnr[jidx];
 741             jnrlistB         = jjnr[jidx+1];
 742             jnrlistC         = jjnr[jidx+2];
 743             jnrlistD         = jjnr[jidx+3];
 744             /* Sign of each element will be negative for non-real atoms.
 745              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 746              * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
 747              */
 748             tmpmask0 = gmx_mm_castsi128_pd(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 749
 750             tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
 751             tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
 752             dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
 753
 754             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 755             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 756             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 757             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 758             j_coord_offsetA  = DIM*jnrA;
 759             j_coord_offsetB  = DIM*jnrB;
 760             j_coord_offsetC  = DIM*jnrC;
 761             j_coord_offsetD  = DIM*jnrD;
 762
 763             /* load j atom coordinates */
 764             gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 765                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 766                                                  &jx0,&jy0,&jz0);
 767
 768             /* Calculate displacement vector */
 769             dx00             = _mm256_sub_pd(ix0,jx0);
 770             dy00             = _mm256_sub_pd(iy0,jy0);
 771             dz00             = _mm256_sub_pd(iz0,jz0);
 772
 773             /* Calculate squared distance and things based on it */
 774             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
 775
 776             rinv00           = gmx_mm256_invsqrt_pd(rsq00);
 777
 778             rinvsq00         = _mm256_mul_pd(rinv00,rinv00);
 779
 780             /* Load parameters for j particles */
 781             jq0              = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
 782                                                                  charge+jnrC+0,charge+jnrD+0);
 783             vdwjidx0A        = 2*vdwtype[jnrA+0];
 784             vdwjidx0B        = 2*vdwtype[jnrB+0];
 785             vdwjidx0C        = 2*vdwtype[jnrC+0];
 786             vdwjidx0D        = 2*vdwtype[jnrD+0];
 787
 788             /**************************
 789              * CALCULATE INTERACTIONS *
 790              **************************/
 791
 792             if (gmx_mm256_any_lt(rsq00,rcutoff2))
 793             {
 794
 795             r00              = _mm256_mul_pd(rsq00,rinv00);
 796             r00              = _mm256_andnot_pd(dummy_mask,r00);
 797
 798             /* Compute parameters for interactions between i and j atoms */
 799             qq00             = _mm256_mul_pd(iq0,jq0);
 800             gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
 801                                             vdwioffsetptr0+vdwjidx0B,
 802                                             vdwioffsetptr0+vdwjidx0C,
 803                                             vdwioffsetptr0+vdwjidx0D,
 804                                             &c6_00,&c12_00);
 805
 806             /* EWALD ELECTROSTATICS */
 807
 808             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 809             ewrt             = _mm256_mul_pd(r00,ewtabscale);
 810             ewitab           = _mm256_cvttpd_epi32(ewrt);
 811             eweps            = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
 812             ewitab           = _mm_slli_epi32(ewitab,2);
 813             ewtabF           = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
 814             ewtabD           = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
 815             ewtabV           = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
 816             ewtabFn          = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
 817             GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
 818             felec            = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
 819             velec            = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
 820             velec            = _mm256_mul_pd(qq00,_mm256_sub_pd(rinv00,velec));
 821             felec            = _mm256_mul_pd(_mm256_mul_pd(qq00,rinv00),_mm256_sub_pd(rinvsq00,felec));
 822
 823             /* LENNARD-JONES DISPERSION/REPULSION */
 824
 825             rinvsix          = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 826             vvdw6            = _mm256_mul_pd(c6_00,rinvsix);
 827             vvdw12           = _mm256_mul_pd(c12_00,_mm256_mul_pd(rinvsix,rinvsix));
 828             vvdw             = _mm256_sub_pd( _mm256_mul_pd(vvdw12,one_twelfth) , _mm256_mul_pd(vvdw6,one_sixth) );
 829             fvdw             = _mm256_mul_pd(_mm256_sub_pd(vvdw12,vvdw6),rinvsq00);
 830
 831             d                = _mm256_sub_pd(r00,rswitch);
 832             d                = _mm256_max_pd(d,_mm256_setzero_pd());
 833             d2               = _mm256_mul_pd(d,d);
 834             sw               = _mm256_add_pd(one,_mm256_mul_pd(d2,_mm256_mul_pd(d,_mm256_add_pd(swV3,_mm256_mul_pd(d,_mm256_add_pd(swV4,_mm256_mul_pd(d,swV5)))))));
 835
 836             dsw              = _mm256_mul_pd(d2,_mm256_add_pd(swF2,_mm256_mul_pd(d,_mm256_add_pd(swF3,_mm256_mul_pd(d,swF4)))));
 837
 838             /* Evaluate switch function */
 839             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 840             felec            = _mm256_sub_pd( _mm256_mul_pd(felec,sw) , _mm256_mul_pd(rinv00,_mm256_mul_pd(velec,dsw)) );
 841             fvdw             = _mm256_sub_pd( _mm256_mul_pd(fvdw,sw) , _mm256_mul_pd(rinv00,_mm256_mul_pd(vvdw,dsw)) );
 842             cutoff_mask      = _mm256_cmp_pd(rsq00,rcutoff2,_CMP_LT_OQ);
 843
 844             fscal            = _mm256_add_pd(felec,fvdw);
 845
 846             fscal            = _mm256_and_pd(fscal,cutoff_mask);
 847
 848             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 849
 850             /* Calculate temporary vectorial force */
 851             tx               = _mm256_mul_pd(fscal,dx00);
 852             ty               = _mm256_mul_pd(fscal,dy00);
 853             tz               = _mm256_mul_pd(fscal,dz00);
 854
 855             /* Update vectorial force */
 856             fix0             = _mm256_add_pd(fix0,tx);
 857             fiy0             = _mm256_add_pd(fiy0,ty);
 858             fiz0             = _mm256_add_pd(fiz0,tz);
 859
 860             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 861             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 862             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 863             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 864             gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 865
 866             }
 867
 868             /* Inner loop uses 78 flops */
 869         }
 870
 871         /* End of innermost loop */
 872
 873         gmx_mm256_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
 874                                                  f+i_coord_offset,fshift+i_shift_offset);
 875
 876         /* Increment number of inner iterations */
 877         inneriter                  += j_index_end - j_index_start;
 878
 879         /* Outer loop uses 7 flops */
 880     }
 881
 882     /* Increment number of outer iterations */
 883     outeriter        += nri;
 884
 885     /* Update outer/inner flops */
 886
 887     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*78);
 888 }