src/gromacs/gmxlib/nonbonded/nb_kernel_avx_256_single/nb_kernel_ElecEw_VdwLJEw_GeomW4P1_avx_256_single.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
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  17  * Lesser General Public License for more details.
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  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS avx_256_single kernel generator.
  37  */
  38 #include "gmxpre.h"
  39
  40 #include "config.h"
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "gromacs/legacyheaders/types/simple.h"
  46 #include "gromacs/math/vec.h"
  47 #include "gromacs/legacyheaders/nrnb.h"
  48
  49 #include "gromacs/simd/math_x86_avx_256_single.h"
  50 #include "kernelutil_x86_avx_256_single.h"
  51
  52 /*
  53  * Gromacs nonbonded kernel:   nb_kernel_ElecEw_VdwLJEw_GeomW4P1_VF_avx_256_single
  54  * Electrostatics interaction: Ewald
  55  * VdW interaction:            LJEwald
  56  * Geometry:                   Water4-Particle
  57  * Calculate force/pot:        PotentialAndForce
  58  */
  59 void
  60 nb_kernel_ElecEw_VdwLJEw_GeomW4P1_VF_avx_256_single
  61                     (t_nblist                    * gmx_restrict       nlist,
  62                      rvec                        * gmx_restrict          xx,
  63                      rvec                        * gmx_restrict          ff,
  64                      t_forcerec                  * gmx_restrict          fr,
  65                      t_mdatoms                   * gmx_restrict     mdatoms,
  66                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  67                      t_nrnb                      * gmx_restrict        nrnb)
  68 {
  69     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  70      * just 0 for non-waters.
  71      * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
  72      * jnr indices corresponding to data put in the four positions in the SIMD register.
  73      */
  74     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  75     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  76     int              jnrA,jnrB,jnrC,jnrD;
  77     int              jnrE,jnrF,jnrG,jnrH;
  78     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
  79     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
  80     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  81     int              j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
  82     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  83     real             rcutoff_scalar;
  84     real             *shiftvec,*fshift,*x,*f;
  85     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
  86     real             scratch[4*DIM];
  87     __m256           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  88     real *           vdwioffsetptr0;
  89     real *           vdwgridioffsetptr0;
  90     __m256           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  91     real *           vdwioffsetptr1;
  92     real *           vdwgridioffsetptr1;
  93     __m256           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  94     real *           vdwioffsetptr2;
  95     real *           vdwgridioffsetptr2;
  96     __m256           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  97     real *           vdwioffsetptr3;
  98     real *           vdwgridioffsetptr3;
  99     __m256           ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 100     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
 101     __m256           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 102     __m256           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 103     __m256           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 104     __m256           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 105     __m256           dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
 106     __m256           velec,felec,velecsum,facel,crf,krf,krf2;
 107     real             *charge;
 108     int              nvdwtype;
 109     __m256           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 110     int              *vdwtype;
 111     real             *vdwparam;
 112     __m256           one_sixth   = _mm256_set1_ps(1.0/6.0);
 113     __m256           one_twelfth = _mm256_set1_ps(1.0/12.0);
 114     __m256           c6grid_00;
 115     __m256           c6grid_10;
 116     __m256           c6grid_20;
 117     __m256           c6grid_30;
 118     real             *vdwgridparam;
 119     __m256           ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
 120     __m256           one_half  = _mm256_set1_ps(0.5);
 121     __m256           minus_one = _mm256_set1_ps(-1.0);
 122     __m256i          ewitab;
 123     __m128i          ewitab_lo,ewitab_hi;
 124     __m256           ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
 125     __m256           beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
 126     real             *ewtab;
 127     __m256           dummy_mask,cutoff_mask;
 128     __m256           signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
 129     __m256           one     = _mm256_set1_ps(1.0);
 130     __m256           two     = _mm256_set1_ps(2.0);
 131     x                = xx[0];
 132     f                = ff[0];
 133
 134     nri              = nlist->nri;
 135     iinr             = nlist->iinr;
 136     jindex           = nlist->jindex;
 137     jjnr             = nlist->jjnr;
 138     shiftidx         = nlist->shift;
 139     gid              = nlist->gid;
 140     shiftvec         = fr->shift_vec[0];
 141     fshift           = fr->fshift[0];
 142     facel            = _mm256_set1_ps(fr->epsfac);
 143     charge           = mdatoms->chargeA;
 144     nvdwtype         = fr->ntype;
 145     vdwparam         = fr->nbfp;
 146     vdwtype          = mdatoms->typeA;
 147     vdwgridparam     = fr->ljpme_c6grid;
 148     sh_lj_ewald      = _mm256_set1_ps(fr->ic->sh_lj_ewald);
 149     ewclj            = _mm256_set1_ps(fr->ewaldcoeff_lj);
 150     ewclj2           = _mm256_mul_ps(minus_one,_mm256_mul_ps(ewclj,ewclj));
 151
 152     sh_ewald         = _mm256_set1_ps(fr->ic->sh_ewald);
 153     beta             = _mm256_set1_ps(fr->ic->ewaldcoeff_q);
 154     beta2            = _mm256_mul_ps(beta,beta);
 155     beta3            = _mm256_mul_ps(beta,beta2);
 156
 157     ewtab            = fr->ic->tabq_coul_FDV0;
 158     ewtabscale       = _mm256_set1_ps(fr->ic->tabq_scale);
 159     ewtabhalfspace   = _mm256_set1_ps(0.5/fr->ic->tabq_scale);
 160
 161     /* Setup water-specific parameters */
 162     inr              = nlist->iinr[0];
 163     iq1              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
 164     iq2              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
 165     iq3              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+3]));
 166     vdwioffsetptr0   = vdwparam+2*nvdwtype*vdwtype[inr+0];
 167     vdwgridioffsetptr0 = vdwgridparam+2*nvdwtype*vdwtype[inr+0];
 168
 169     /* Avoid stupid compiler warnings */
 170     jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
 171     j_coord_offsetA = 0;
 172     j_coord_offsetB = 0;
 173     j_coord_offsetC = 0;
 174     j_coord_offsetD = 0;
 175     j_coord_offsetE = 0;
 176     j_coord_offsetF = 0;
 177     j_coord_offsetG = 0;
 178     j_coord_offsetH = 0;
 179
 180     outeriter        = 0;
 181     inneriter        = 0;
 182
 183     for(iidx=0;iidx<4*DIM;iidx++)
 184     {
 185         scratch[iidx] = 0.0;
 186     }
 187
 188     /* Start outer loop over neighborlists */
 189     for(iidx=0; iidx<nri; iidx++)
 190     {
 191         /* Load shift vector for this list */
 192         i_shift_offset   = DIM*shiftidx[iidx];
 193
 194         /* Load limits for loop over neighbors */
 195         j_index_start    = jindex[iidx];
 196         j_index_end      = jindex[iidx+1];
 197
 198         /* Get outer coordinate index */
 199         inr              = iinr[iidx];
 200         i_coord_offset   = DIM*inr;
 201
 202         /* Load i particle coords and add shift vector */
 203         gmx_mm256_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
 204                                                     &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 205
 206         fix0             = _mm256_setzero_ps();
 207         fiy0             = _mm256_setzero_ps();
 208         fiz0             = _mm256_setzero_ps();
 209         fix1             = _mm256_setzero_ps();
 210         fiy1             = _mm256_setzero_ps();
 211         fiz1             = _mm256_setzero_ps();
 212         fix2             = _mm256_setzero_ps();
 213         fiy2             = _mm256_setzero_ps();
 214         fiz2             = _mm256_setzero_ps();
 215         fix3             = _mm256_setzero_ps();
 216         fiy3             = _mm256_setzero_ps();
 217         fiz3             = _mm256_setzero_ps();
 218
 219         /* Reset potential sums */
 220         velecsum         = _mm256_setzero_ps();
 221         vvdwsum          = _mm256_setzero_ps();
 222
 223         /* Start inner kernel loop */
 224         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
 225         {
 226
 227             /* Get j neighbor index, and coordinate index */
 228             jnrA             = jjnr[jidx];
 229             jnrB             = jjnr[jidx+1];
 230             jnrC             = jjnr[jidx+2];
 231             jnrD             = jjnr[jidx+3];
 232             jnrE             = jjnr[jidx+4];
 233             jnrF             = jjnr[jidx+5];
 234             jnrG             = jjnr[jidx+6];
 235             jnrH             = jjnr[jidx+7];
 236             j_coord_offsetA  = DIM*jnrA;
 237             j_coord_offsetB  = DIM*jnrB;
 238             j_coord_offsetC  = DIM*jnrC;
 239             j_coord_offsetD  = DIM*jnrD;
 240             j_coord_offsetE  = DIM*jnrE;
 241             j_coord_offsetF  = DIM*jnrF;
 242             j_coord_offsetG  = DIM*jnrG;
 243             j_coord_offsetH  = DIM*jnrH;
 244
 245             /* load j atom coordinates */
 246             gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 247                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 248                                                  x+j_coord_offsetE,x+j_coord_offsetF,
 249                                                  x+j_coord_offsetG,x+j_coord_offsetH,
 250                                                  &jx0,&jy0,&jz0);
 251
 252             /* Calculate displacement vector */
 253             dx00             = _mm256_sub_ps(ix0,jx0);
 254             dy00             = _mm256_sub_ps(iy0,jy0);
 255             dz00             = _mm256_sub_ps(iz0,jz0);
 256             dx10             = _mm256_sub_ps(ix1,jx0);
 257             dy10             = _mm256_sub_ps(iy1,jy0);
 258             dz10             = _mm256_sub_ps(iz1,jz0);
 259             dx20             = _mm256_sub_ps(ix2,jx0);
 260             dy20             = _mm256_sub_ps(iy2,jy0);
 261             dz20             = _mm256_sub_ps(iz2,jz0);
 262             dx30             = _mm256_sub_ps(ix3,jx0);
 263             dy30             = _mm256_sub_ps(iy3,jy0);
 264             dz30             = _mm256_sub_ps(iz3,jz0);
 265
 266             /* Calculate squared distance and things based on it */
 267             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
 268             rsq10            = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
 269             rsq20            = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
 270             rsq30            = gmx_mm256_calc_rsq_ps(dx30,dy30,dz30);
 271
 272             rinv00           = gmx_mm256_invsqrt_ps(rsq00);
 273             rinv10           = gmx_mm256_invsqrt_ps(rsq10);
 274             rinv20           = gmx_mm256_invsqrt_ps(rsq20);
 275             rinv30           = gmx_mm256_invsqrt_ps(rsq30);
 276
 277             rinvsq00         = _mm256_mul_ps(rinv00,rinv00);
 278             rinvsq10         = _mm256_mul_ps(rinv10,rinv10);
 279             rinvsq20         = _mm256_mul_ps(rinv20,rinv20);
 280             rinvsq30         = _mm256_mul_ps(rinv30,rinv30);
 281
 282             /* Load parameters for j particles */
 283             jq0              = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 284                                                                  charge+jnrC+0,charge+jnrD+0,
 285                                                                  charge+jnrE+0,charge+jnrF+0,
 286                                                                  charge+jnrG+0,charge+jnrH+0);
 287             vdwjidx0A        = 2*vdwtype[jnrA+0];
 288             vdwjidx0B        = 2*vdwtype[jnrB+0];
 289             vdwjidx0C        = 2*vdwtype[jnrC+0];
 290             vdwjidx0D        = 2*vdwtype[jnrD+0];
 291             vdwjidx0E        = 2*vdwtype[jnrE+0];
 292             vdwjidx0F        = 2*vdwtype[jnrF+0];
 293             vdwjidx0G        = 2*vdwtype[jnrG+0];
 294             vdwjidx0H        = 2*vdwtype[jnrH+0];
 295
 296             fjx0             = _mm256_setzero_ps();
 297             fjy0             = _mm256_setzero_ps();
 298             fjz0             = _mm256_setzero_ps();
 299
 300             /**************************
 301              * CALCULATE INTERACTIONS *
 302              **************************/
 303
 304             r00              = _mm256_mul_ps(rsq00,rinv00);
 305
 306             /* Compute parameters for interactions between i and j atoms */
 307             gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
 308                                             vdwioffsetptr0+vdwjidx0B,
 309                                             vdwioffsetptr0+vdwjidx0C,
 310                                             vdwioffsetptr0+vdwjidx0D,
 311                                             vdwioffsetptr0+vdwjidx0E,
 312                                             vdwioffsetptr0+vdwjidx0F,
 313                                             vdwioffsetptr0+vdwjidx0G,
 314                                             vdwioffsetptr0+vdwjidx0H,
 315                                             &c6_00,&c12_00);
 316
 317             c6grid_00       = gmx_mm256_load_8real_swizzle_ps(vdwgridioffsetptr0+vdwjidx0A,
 318                                                                   vdwgridioffsetptr0+vdwjidx0B,
 319                                                                   vdwgridioffsetptr0+vdwjidx0C,
 320                                                                   vdwgridioffsetptr0+vdwjidx0D,
 321                                                                   vdwgridioffsetptr0+vdwjidx0E,
 322                                                                   vdwgridioffsetptr0+vdwjidx0F,
 323                                                                   vdwgridioffsetptr0+vdwjidx0G,
 324                                                                   vdwgridioffsetptr0+vdwjidx0H);
 325
 326             /* Analytical LJ-PME */
 327             rinvsix          = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 328             ewcljrsq         = _mm256_mul_ps(ewclj2,rsq00);
 329             ewclj6           = _mm256_mul_ps(ewclj2,_mm256_mul_ps(ewclj2,ewclj2));
 330             exponent         = gmx_simd_exp_r(ewcljrsq);
 331             /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
 332             poly             = _mm256_mul_ps(exponent,_mm256_add_ps(_mm256_sub_ps(one,ewcljrsq),_mm256_mul_ps(_mm256_mul_ps(ewcljrsq,ewcljrsq),one_half)));
 333             /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
 334             vvdw6            = _mm256_mul_ps(_mm256_sub_ps(c6_00,_mm256_mul_ps(c6grid_00,_mm256_sub_ps(one,poly))),rinvsix);
 335             vvdw12           = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
 336             vvdw             = _mm256_sub_ps(_mm256_mul_ps(vvdw12,one_twelfth),_mm256_mul_ps(vvdw6,one_sixth));
 337             /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
 338             fvdw             = _mm256_mul_ps(_mm256_sub_ps(vvdw12,_mm256_sub_ps(vvdw6,_mm256_mul_ps(_mm256_mul_ps(c6grid_00,one_sixth),_mm256_mul_ps(exponent,ewclj6)))),rinvsq00);
 339
 340             /* Update potential sum for this i atom from the interaction with this j atom. */
 341             vvdwsum          = _mm256_add_ps(vvdwsum,vvdw);
 342
 343             fscal            = fvdw;
 344
 345             /* Calculate temporary vectorial force */
 346             tx               = _mm256_mul_ps(fscal,dx00);
 347             ty               = _mm256_mul_ps(fscal,dy00);
 348             tz               = _mm256_mul_ps(fscal,dz00);
 349
 350             /* Update vectorial force */
 351             fix0             = _mm256_add_ps(fix0,tx);
 352             fiy0             = _mm256_add_ps(fiy0,ty);
 353             fiz0             = _mm256_add_ps(fiz0,tz);
 354
 355             fjx0             = _mm256_add_ps(fjx0,tx);
 356             fjy0             = _mm256_add_ps(fjy0,ty);
 357             fjz0             = _mm256_add_ps(fjz0,tz);
 358
 359             /**************************
 360              * CALCULATE INTERACTIONS *
 361              **************************/
 362
 363             r10              = _mm256_mul_ps(rsq10,rinv10);
 364
 365             /* Compute parameters for interactions between i and j atoms */
 366             qq10             = _mm256_mul_ps(iq1,jq0);
 367
 368             /* EWALD ELECTROSTATICS */
 369
 370             /* Analytical PME correction */
 371             zeta2            = _mm256_mul_ps(beta2,rsq10);
 372             rinv3            = _mm256_mul_ps(rinvsq10,rinv10);
 373             pmecorrF         = gmx_mm256_pmecorrF_ps(zeta2);
 374             felec            = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
 375             felec            = _mm256_mul_ps(qq10,felec);
 376             pmecorrV         = gmx_mm256_pmecorrV_ps(zeta2);
 377             pmecorrV         = _mm256_mul_ps(pmecorrV,beta);
 378             velec            = _mm256_sub_ps(rinv10,pmecorrV);
 379             velec            = _mm256_mul_ps(qq10,velec);
 380
 381             /* Update potential sum for this i atom from the interaction with this j atom. */
 382             velecsum         = _mm256_add_ps(velecsum,velec);
 383
 384             fscal            = felec;
 385
 386             /* Calculate temporary vectorial force */
 387             tx               = _mm256_mul_ps(fscal,dx10);
 388             ty               = _mm256_mul_ps(fscal,dy10);
 389             tz               = _mm256_mul_ps(fscal,dz10);
 390
 391             /* Update vectorial force */
 392             fix1             = _mm256_add_ps(fix1,tx);
 393             fiy1             = _mm256_add_ps(fiy1,ty);
 394             fiz1             = _mm256_add_ps(fiz1,tz);
 395
 396             fjx0             = _mm256_add_ps(fjx0,tx);
 397             fjy0             = _mm256_add_ps(fjy0,ty);
 398             fjz0             = _mm256_add_ps(fjz0,tz);
 399
 400             /**************************
 401              * CALCULATE INTERACTIONS *
 402              **************************/
 403
 404             r20              = _mm256_mul_ps(rsq20,rinv20);
 405
 406             /* Compute parameters for interactions between i and j atoms */
 407             qq20             = _mm256_mul_ps(iq2,jq0);
 408
 409             /* EWALD ELECTROSTATICS */
 410
 411             /* Analytical PME correction */
 412             zeta2            = _mm256_mul_ps(beta2,rsq20);
 413             rinv3            = _mm256_mul_ps(rinvsq20,rinv20);
 414             pmecorrF         = gmx_mm256_pmecorrF_ps(zeta2);
 415             felec            = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
 416             felec            = _mm256_mul_ps(qq20,felec);
 417             pmecorrV         = gmx_mm256_pmecorrV_ps(zeta2);
 418             pmecorrV         = _mm256_mul_ps(pmecorrV,beta);
 419             velec            = _mm256_sub_ps(rinv20,pmecorrV);
 420             velec            = _mm256_mul_ps(qq20,velec);
 421
 422             /* Update potential sum for this i atom from the interaction with this j atom. */
 423             velecsum         = _mm256_add_ps(velecsum,velec);
 424
 425             fscal            = felec;
 426
 427             /* Calculate temporary vectorial force */
 428             tx               = _mm256_mul_ps(fscal,dx20);
 429             ty               = _mm256_mul_ps(fscal,dy20);
 430             tz               = _mm256_mul_ps(fscal,dz20);
 431
 432             /* Update vectorial force */
 433             fix2             = _mm256_add_ps(fix2,tx);
 434             fiy2             = _mm256_add_ps(fiy2,ty);
 435             fiz2             = _mm256_add_ps(fiz2,tz);
 436
 437             fjx0             = _mm256_add_ps(fjx0,tx);
 438             fjy0             = _mm256_add_ps(fjy0,ty);
 439             fjz0             = _mm256_add_ps(fjz0,tz);
 440
 441             /**************************
 442              * CALCULATE INTERACTIONS *
 443              **************************/
 444
 445             r30              = _mm256_mul_ps(rsq30,rinv30);
 446
 447             /* Compute parameters for interactions between i and j atoms */
 448             qq30             = _mm256_mul_ps(iq3,jq0);
 449
 450             /* EWALD ELECTROSTATICS */
 451
 452             /* Analytical PME correction */
 453             zeta2            = _mm256_mul_ps(beta2,rsq30);
 454             rinv3            = _mm256_mul_ps(rinvsq30,rinv30);
 455             pmecorrF         = gmx_mm256_pmecorrF_ps(zeta2);
 456             felec            = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
 457             felec            = _mm256_mul_ps(qq30,felec);
 458             pmecorrV         = gmx_mm256_pmecorrV_ps(zeta2);
 459             pmecorrV         = _mm256_mul_ps(pmecorrV,beta);
 460             velec            = _mm256_sub_ps(rinv30,pmecorrV);
 461             velec            = _mm256_mul_ps(qq30,velec);
 462
 463             /* Update potential sum for this i atom from the interaction with this j atom. */
 464             velecsum         = _mm256_add_ps(velecsum,velec);
 465
 466             fscal            = felec;
 467
 468             /* Calculate temporary vectorial force */
 469             tx               = _mm256_mul_ps(fscal,dx30);
 470             ty               = _mm256_mul_ps(fscal,dy30);
 471             tz               = _mm256_mul_ps(fscal,dz30);
 472
 473             /* Update vectorial force */
 474             fix3             = _mm256_add_ps(fix3,tx);
 475             fiy3             = _mm256_add_ps(fiy3,ty);
 476             fiz3             = _mm256_add_ps(fiz3,tz);
 477
 478             fjx0             = _mm256_add_ps(fjx0,tx);
 479             fjy0             = _mm256_add_ps(fjy0,ty);
 480             fjz0             = _mm256_add_ps(fjz0,tz);
 481
 482             fjptrA             = f+j_coord_offsetA;
 483             fjptrB             = f+j_coord_offsetB;
 484             fjptrC             = f+j_coord_offsetC;
 485             fjptrD             = f+j_coord_offsetD;
 486             fjptrE             = f+j_coord_offsetE;
 487             fjptrF             = f+j_coord_offsetF;
 488             fjptrG             = f+j_coord_offsetG;
 489             fjptrH             = f+j_coord_offsetH;
 490
 491             gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
 492
 493             /* Inner loop uses 306 flops */
 494         }
 495
 496         if(jidx<j_index_end)
 497         {
 498
 499             /* Get j neighbor index, and coordinate index */
 500             jnrlistA         = jjnr[jidx];
 501             jnrlistB         = jjnr[jidx+1];
 502             jnrlistC         = jjnr[jidx+2];
 503             jnrlistD         = jjnr[jidx+3];
 504             jnrlistE         = jjnr[jidx+4];
 505             jnrlistF         = jjnr[jidx+5];
 506             jnrlistG         = jjnr[jidx+6];
 507             jnrlistH         = jjnr[jidx+7];
 508             /* Sign of each element will be negative for non-real atoms.
 509              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 510              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 511              */
 512             dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
 513                                             gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
 514
 515             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 516             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 517             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 518             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 519             jnrE       = (jnrlistE>=0) ? jnrlistE : 0;
 520             jnrF       = (jnrlistF>=0) ? jnrlistF : 0;
 521             jnrG       = (jnrlistG>=0) ? jnrlistG : 0;
 522             jnrH       = (jnrlistH>=0) ? jnrlistH : 0;
 523             j_coord_offsetA  = DIM*jnrA;
 524             j_coord_offsetB  = DIM*jnrB;
 525             j_coord_offsetC  = DIM*jnrC;
 526             j_coord_offsetD  = DIM*jnrD;
 527             j_coord_offsetE  = DIM*jnrE;
 528             j_coord_offsetF  = DIM*jnrF;
 529             j_coord_offsetG  = DIM*jnrG;
 530             j_coord_offsetH  = DIM*jnrH;
 531
 532             /* load j atom coordinates */
 533             gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 534                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 535                                                  x+j_coord_offsetE,x+j_coord_offsetF,
 536                                                  x+j_coord_offsetG,x+j_coord_offsetH,
 537                                                  &jx0,&jy0,&jz0);
 538
 539             /* Calculate displacement vector */
 540             dx00             = _mm256_sub_ps(ix0,jx0);
 541             dy00             = _mm256_sub_ps(iy0,jy0);
 542             dz00             = _mm256_sub_ps(iz0,jz0);
 543             dx10             = _mm256_sub_ps(ix1,jx0);
 544             dy10             = _mm256_sub_ps(iy1,jy0);
 545             dz10             = _mm256_sub_ps(iz1,jz0);
 546             dx20             = _mm256_sub_ps(ix2,jx0);
 547             dy20             = _mm256_sub_ps(iy2,jy0);
 548             dz20             = _mm256_sub_ps(iz2,jz0);
 549             dx30             = _mm256_sub_ps(ix3,jx0);
 550             dy30             = _mm256_sub_ps(iy3,jy0);
 551             dz30             = _mm256_sub_ps(iz3,jz0);
 552
 553             /* Calculate squared distance and things based on it */
 554             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
 555             rsq10            = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
 556             rsq20            = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
 557             rsq30            = gmx_mm256_calc_rsq_ps(dx30,dy30,dz30);
 558
 559             rinv00           = gmx_mm256_invsqrt_ps(rsq00);
 560             rinv10           = gmx_mm256_invsqrt_ps(rsq10);
 561             rinv20           = gmx_mm256_invsqrt_ps(rsq20);
 562             rinv30           = gmx_mm256_invsqrt_ps(rsq30);
 563
 564             rinvsq00         = _mm256_mul_ps(rinv00,rinv00);
 565             rinvsq10         = _mm256_mul_ps(rinv10,rinv10);
 566             rinvsq20         = _mm256_mul_ps(rinv20,rinv20);
 567             rinvsq30         = _mm256_mul_ps(rinv30,rinv30);
 568
 569             /* Load parameters for j particles */
 570             jq0              = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 571                                                                  charge+jnrC+0,charge+jnrD+0,
 572                                                                  charge+jnrE+0,charge+jnrF+0,
 573                                                                  charge+jnrG+0,charge+jnrH+0);
 574             vdwjidx0A        = 2*vdwtype[jnrA+0];
 575             vdwjidx0B        = 2*vdwtype[jnrB+0];
 576             vdwjidx0C        = 2*vdwtype[jnrC+0];
 577             vdwjidx0D        = 2*vdwtype[jnrD+0];
 578             vdwjidx0E        = 2*vdwtype[jnrE+0];
 579             vdwjidx0F        = 2*vdwtype[jnrF+0];
 580             vdwjidx0G        = 2*vdwtype[jnrG+0];
 581             vdwjidx0H        = 2*vdwtype[jnrH+0];
 582
 583             fjx0             = _mm256_setzero_ps();
 584             fjy0             = _mm256_setzero_ps();
 585             fjz0             = _mm256_setzero_ps();
 586
 587             /**************************
 588              * CALCULATE INTERACTIONS *
 589              **************************/
 590
 591             r00              = _mm256_mul_ps(rsq00,rinv00);
 592             r00              = _mm256_andnot_ps(dummy_mask,r00);
 593
 594             /* Compute parameters for interactions between i and j atoms */
 595             gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
 596                                             vdwioffsetptr0+vdwjidx0B,
 597                                             vdwioffsetptr0+vdwjidx0C,
 598                                             vdwioffsetptr0+vdwjidx0D,
 599                                             vdwioffsetptr0+vdwjidx0E,
 600                                             vdwioffsetptr0+vdwjidx0F,
 601                                             vdwioffsetptr0+vdwjidx0G,
 602                                             vdwioffsetptr0+vdwjidx0H,
 603                                             &c6_00,&c12_00);
 604
 605             c6grid_00       = gmx_mm256_load_8real_swizzle_ps(vdwgridioffsetptr0+vdwjidx0A,
 606                                                                   vdwgridioffsetptr0+vdwjidx0B,
 607                                                                   vdwgridioffsetptr0+vdwjidx0C,
 608                                                                   vdwgridioffsetptr0+vdwjidx0D,
 609                                                                   vdwgridioffsetptr0+vdwjidx0E,
 610                                                                   vdwgridioffsetptr0+vdwjidx0F,
 611                                                                   vdwgridioffsetptr0+vdwjidx0G,
 612                                                                   vdwgridioffsetptr0+vdwjidx0H);
 613
 614             /* Analytical LJ-PME */
 615             rinvsix          = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 616             ewcljrsq         = _mm256_mul_ps(ewclj2,rsq00);
 617             ewclj6           = _mm256_mul_ps(ewclj2,_mm256_mul_ps(ewclj2,ewclj2));
 618             exponent         = gmx_simd_exp_r(ewcljrsq);
 619             /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
 620             poly             = _mm256_mul_ps(exponent,_mm256_add_ps(_mm256_sub_ps(one,ewcljrsq),_mm256_mul_ps(_mm256_mul_ps(ewcljrsq,ewcljrsq),one_half)));
 621             /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
 622             vvdw6            = _mm256_mul_ps(_mm256_sub_ps(c6_00,_mm256_mul_ps(c6grid_00,_mm256_sub_ps(one,poly))),rinvsix);
 623             vvdw12           = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
 624             vvdw             = _mm256_sub_ps(_mm256_mul_ps(vvdw12,one_twelfth),_mm256_mul_ps(vvdw6,one_sixth));
 625             /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
 626             fvdw             = _mm256_mul_ps(_mm256_sub_ps(vvdw12,_mm256_sub_ps(vvdw6,_mm256_mul_ps(_mm256_mul_ps(c6grid_00,one_sixth),_mm256_mul_ps(exponent,ewclj6)))),rinvsq00);
 627
 628             /* Update potential sum for this i atom from the interaction with this j atom. */
 629             vvdw             = _mm256_andnot_ps(dummy_mask,vvdw);
 630             vvdwsum          = _mm256_add_ps(vvdwsum,vvdw);
 631
 632             fscal            = fvdw;
 633
 634             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 635
 636             /* Calculate temporary vectorial force */
 637             tx               = _mm256_mul_ps(fscal,dx00);
 638             ty               = _mm256_mul_ps(fscal,dy00);
 639             tz               = _mm256_mul_ps(fscal,dz00);
 640
 641             /* Update vectorial force */
 642             fix0             = _mm256_add_ps(fix0,tx);
 643             fiy0             = _mm256_add_ps(fiy0,ty);
 644             fiz0             = _mm256_add_ps(fiz0,tz);
 645
 646             fjx0             = _mm256_add_ps(fjx0,tx);
 647             fjy0             = _mm256_add_ps(fjy0,ty);
 648             fjz0             = _mm256_add_ps(fjz0,tz);
 649
 650             /**************************
 651              * CALCULATE INTERACTIONS *
 652              **************************/
 653
 654             r10              = _mm256_mul_ps(rsq10,rinv10);
 655             r10              = _mm256_andnot_ps(dummy_mask,r10);
 656
 657             /* Compute parameters for interactions between i and j atoms */
 658             qq10             = _mm256_mul_ps(iq1,jq0);
 659
 660             /* EWALD ELECTROSTATICS */
 661
 662             /* Analytical PME correction */
 663             zeta2            = _mm256_mul_ps(beta2,rsq10);
 664             rinv3            = _mm256_mul_ps(rinvsq10,rinv10);
 665             pmecorrF         = gmx_mm256_pmecorrF_ps(zeta2);
 666             felec            = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
 667             felec            = _mm256_mul_ps(qq10,felec);
 668             pmecorrV         = gmx_mm256_pmecorrV_ps(zeta2);
 669             pmecorrV         = _mm256_mul_ps(pmecorrV,beta);
 670             velec            = _mm256_sub_ps(rinv10,pmecorrV);
 671             velec            = _mm256_mul_ps(qq10,velec);
 672
 673             /* Update potential sum for this i atom from the interaction with this j atom. */
 674             velec            = _mm256_andnot_ps(dummy_mask,velec);
 675             velecsum         = _mm256_add_ps(velecsum,velec);
 676
 677             fscal            = felec;
 678
 679             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 680
 681             /* Calculate temporary vectorial force */
 682             tx               = _mm256_mul_ps(fscal,dx10);
 683             ty               = _mm256_mul_ps(fscal,dy10);
 684             tz               = _mm256_mul_ps(fscal,dz10);
 685
 686             /* Update vectorial force */
 687             fix1             = _mm256_add_ps(fix1,tx);
 688             fiy1             = _mm256_add_ps(fiy1,ty);
 689             fiz1             = _mm256_add_ps(fiz1,tz);
 690
 691             fjx0             = _mm256_add_ps(fjx0,tx);
 692             fjy0             = _mm256_add_ps(fjy0,ty);
 693             fjz0             = _mm256_add_ps(fjz0,tz);
 694
 695             /**************************
 696              * CALCULATE INTERACTIONS *
 697              **************************/
 698
 699             r20              = _mm256_mul_ps(rsq20,rinv20);
 700             r20              = _mm256_andnot_ps(dummy_mask,r20);
 701
 702             /* Compute parameters for interactions between i and j atoms */
 703             qq20             = _mm256_mul_ps(iq2,jq0);
 704
 705             /* EWALD ELECTROSTATICS */
 706
 707             /* Analytical PME correction */
 708             zeta2            = _mm256_mul_ps(beta2,rsq20);
 709             rinv3            = _mm256_mul_ps(rinvsq20,rinv20);
 710             pmecorrF         = gmx_mm256_pmecorrF_ps(zeta2);
 711             felec            = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
 712             felec            = _mm256_mul_ps(qq20,felec);
 713             pmecorrV         = gmx_mm256_pmecorrV_ps(zeta2);
 714             pmecorrV         = _mm256_mul_ps(pmecorrV,beta);
 715             velec            = _mm256_sub_ps(rinv20,pmecorrV);
 716             velec            = _mm256_mul_ps(qq20,velec);
 717
 718             /* Update potential sum for this i atom from the interaction with this j atom. */
 719             velec            = _mm256_andnot_ps(dummy_mask,velec);
 720             velecsum         = _mm256_add_ps(velecsum,velec);
 721
 722             fscal            = felec;
 723
 724             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 725
 726             /* Calculate temporary vectorial force */
 727             tx               = _mm256_mul_ps(fscal,dx20);
 728             ty               = _mm256_mul_ps(fscal,dy20);
 729             tz               = _mm256_mul_ps(fscal,dz20);
 730
 731             /* Update vectorial force */
 732             fix2             = _mm256_add_ps(fix2,tx);
 733             fiy2             = _mm256_add_ps(fiy2,ty);
 734             fiz2             = _mm256_add_ps(fiz2,tz);
 735
 736             fjx0             = _mm256_add_ps(fjx0,tx);
 737             fjy0             = _mm256_add_ps(fjy0,ty);
 738             fjz0             = _mm256_add_ps(fjz0,tz);
 739
 740             /**************************
 741              * CALCULATE INTERACTIONS *
 742              **************************/
 743
 744             r30              = _mm256_mul_ps(rsq30,rinv30);
 745             r30              = _mm256_andnot_ps(dummy_mask,r30);
 746
 747             /* Compute parameters for interactions between i and j atoms */
 748             qq30             = _mm256_mul_ps(iq3,jq0);
 749
 750             /* EWALD ELECTROSTATICS */
 751
 752             /* Analytical PME correction */
 753             zeta2            = _mm256_mul_ps(beta2,rsq30);
 754             rinv3            = _mm256_mul_ps(rinvsq30,rinv30);
 755             pmecorrF         = gmx_mm256_pmecorrF_ps(zeta2);
 756             felec            = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
 757             felec            = _mm256_mul_ps(qq30,felec);
 758             pmecorrV         = gmx_mm256_pmecorrV_ps(zeta2);
 759             pmecorrV         = _mm256_mul_ps(pmecorrV,beta);
 760             velec            = _mm256_sub_ps(rinv30,pmecorrV);
 761             velec            = _mm256_mul_ps(qq30,velec);
 762
 763             /* Update potential sum for this i atom from the interaction with this j atom. */
 764             velec            = _mm256_andnot_ps(dummy_mask,velec);
 765             velecsum         = _mm256_add_ps(velecsum,velec);
 766
 767             fscal            = felec;
 768
 769             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 770
 771             /* Calculate temporary vectorial force */
 772             tx               = _mm256_mul_ps(fscal,dx30);
 773             ty               = _mm256_mul_ps(fscal,dy30);
 774             tz               = _mm256_mul_ps(fscal,dz30);
 775
 776             /* Update vectorial force */
 777             fix3             = _mm256_add_ps(fix3,tx);
 778             fiy3             = _mm256_add_ps(fiy3,ty);
 779             fiz3             = _mm256_add_ps(fiz3,tz);
 780
 781             fjx0             = _mm256_add_ps(fjx0,tx);
 782             fjy0             = _mm256_add_ps(fjy0,ty);
 783             fjz0             = _mm256_add_ps(fjz0,tz);
 784
 785             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 786             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 787             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 788             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 789             fjptrE             = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
 790             fjptrF             = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
 791             fjptrG             = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
 792             fjptrH             = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
 793
 794             gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
 795
 796             /* Inner loop uses 310 flops */
 797         }
 798
 799         /* End of innermost loop */
 800
 801         gmx_mm256_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
 802                                                  f+i_coord_offset,fshift+i_shift_offset);
 803
 804         ggid                        = gid[iidx];
 805         /* Update potential energies */
 806         gmx_mm256_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
 807         gmx_mm256_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
 808
 809         /* Increment number of inner iterations */
 810         inneriter                  += j_index_end - j_index_start;
 811
 812         /* Outer loop uses 26 flops */
 813     }
 814
 815     /* Increment number of outer iterations */
 816     outeriter        += nri;
 817
 818     /* Update outer/inner flops */
 819
 820     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*310);
 821 }
 822 /*
 823  * Gromacs nonbonded kernel:   nb_kernel_ElecEw_VdwLJEw_GeomW4P1_F_avx_256_single
 824  * Electrostatics interaction: Ewald
 825  * VdW interaction:            LJEwald
 826  * Geometry:                   Water4-Particle
 827  * Calculate force/pot:        Force
 828  */
 829 void
 830 nb_kernel_ElecEw_VdwLJEw_GeomW4P1_F_avx_256_single
 831                     (t_nblist                    * gmx_restrict       nlist,
 832                      rvec                        * gmx_restrict          xx,
 833                      rvec                        * gmx_restrict          ff,
 834                      t_forcerec                  * gmx_restrict          fr,
 835                      t_mdatoms                   * gmx_restrict     mdatoms,
 836                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 837                      t_nrnb                      * gmx_restrict        nrnb)
 838 {
 839     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 840      * just 0 for non-waters.
 841      * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
 842      * jnr indices corresponding to data put in the four positions in the SIMD register.
 843      */
 844     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 845     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 846     int              jnrA,jnrB,jnrC,jnrD;
 847     int              jnrE,jnrF,jnrG,jnrH;
 848     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
 849     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
 850     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
 851     int              j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
 852     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 853     real             rcutoff_scalar;
 854     real             *shiftvec,*fshift,*x,*f;
 855     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
 856     real             scratch[4*DIM];
 857     __m256           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 858     real *           vdwioffsetptr0;
 859     real *           vdwgridioffsetptr0;
 860     __m256           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 861     real *           vdwioffsetptr1;
 862     real *           vdwgridioffsetptr1;
 863     __m256           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 864     real *           vdwioffsetptr2;
 865     real *           vdwgridioffsetptr2;
 866     __m256           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 867     real *           vdwioffsetptr3;
 868     real *           vdwgridioffsetptr3;
 869     __m256           ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 870     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
 871     __m256           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 872     __m256           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 873     __m256           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 874     __m256           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 875     __m256           dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
 876     __m256           velec,felec,velecsum,facel,crf,krf,krf2;
 877     real             *charge;
 878     int              nvdwtype;
 879     __m256           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 880     int              *vdwtype;
 881     real             *vdwparam;
 882     __m256           one_sixth   = _mm256_set1_ps(1.0/6.0);
 883     __m256           one_twelfth = _mm256_set1_ps(1.0/12.0);
 884     __m256           c6grid_00;
 885     __m256           c6grid_10;
 886     __m256           c6grid_20;
 887     __m256           c6grid_30;
 888     real             *vdwgridparam;
 889     __m256           ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
 890     __m256           one_half  = _mm256_set1_ps(0.5);
 891     __m256           minus_one = _mm256_set1_ps(-1.0);
 892     __m256i          ewitab;
 893     __m128i          ewitab_lo,ewitab_hi;
 894     __m256           ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
 895     __m256           beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
 896     real             *ewtab;
 897     __m256           dummy_mask,cutoff_mask;
 898     __m256           signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
 899     __m256           one     = _mm256_set1_ps(1.0);
 900     __m256           two     = _mm256_set1_ps(2.0);
 901     x                = xx[0];
 902     f                = ff[0];
 903
 904     nri              = nlist->nri;
 905     iinr             = nlist->iinr;
 906     jindex           = nlist->jindex;
 907     jjnr             = nlist->jjnr;
 908     shiftidx         = nlist->shift;
 909     gid              = nlist->gid;
 910     shiftvec         = fr->shift_vec[0];
 911     fshift           = fr->fshift[0];
 912     facel            = _mm256_set1_ps(fr->epsfac);
 913     charge           = mdatoms->chargeA;
 914     nvdwtype         = fr->ntype;
 915     vdwparam         = fr->nbfp;
 916     vdwtype          = mdatoms->typeA;
 917     vdwgridparam     = fr->ljpme_c6grid;
 918     sh_lj_ewald      = _mm256_set1_ps(fr->ic->sh_lj_ewald);
 919     ewclj            = _mm256_set1_ps(fr->ewaldcoeff_lj);
 920     ewclj2           = _mm256_mul_ps(minus_one,_mm256_mul_ps(ewclj,ewclj));
 921
 922     sh_ewald         = _mm256_set1_ps(fr->ic->sh_ewald);
 923     beta             = _mm256_set1_ps(fr->ic->ewaldcoeff_q);
 924     beta2            = _mm256_mul_ps(beta,beta);
 925     beta3            = _mm256_mul_ps(beta,beta2);
 926
 927     ewtab            = fr->ic->tabq_coul_F;
 928     ewtabscale       = _mm256_set1_ps(fr->ic->tabq_scale);
 929     ewtabhalfspace   = _mm256_set1_ps(0.5/fr->ic->tabq_scale);
 930
 931     /* Setup water-specific parameters */
 932     inr              = nlist->iinr[0];
 933     iq1              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
 934     iq2              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
 935     iq3              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+3]));
 936     vdwioffsetptr0   = vdwparam+2*nvdwtype*vdwtype[inr+0];
 937     vdwgridioffsetptr0 = vdwgridparam+2*nvdwtype*vdwtype[inr+0];
 938
 939     /* Avoid stupid compiler warnings */
 940     jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
 941     j_coord_offsetA = 0;
 942     j_coord_offsetB = 0;
 943     j_coord_offsetC = 0;
 944     j_coord_offsetD = 0;
 945     j_coord_offsetE = 0;
 946     j_coord_offsetF = 0;
 947     j_coord_offsetG = 0;
 948     j_coord_offsetH = 0;
 949
 950     outeriter        = 0;
 951     inneriter        = 0;
 952
 953     for(iidx=0;iidx<4*DIM;iidx++)
 954     {
 955         scratch[iidx] = 0.0;
 956     }
 957
 958     /* Start outer loop over neighborlists */
 959     for(iidx=0; iidx<nri; iidx++)
 960     {
 961         /* Load shift vector for this list */
 962         i_shift_offset   = DIM*shiftidx[iidx];
 963
 964         /* Load limits for loop over neighbors */
 965         j_index_start    = jindex[iidx];
 966         j_index_end      = jindex[iidx+1];
 967
 968         /* Get outer coordinate index */
 969         inr              = iinr[iidx];
 970         i_coord_offset   = DIM*inr;
 971
 972         /* Load i particle coords and add shift vector */
 973         gmx_mm256_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
 974                                                     &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 975
 976         fix0             = _mm256_setzero_ps();
 977         fiy0             = _mm256_setzero_ps();
 978         fiz0             = _mm256_setzero_ps();
 979         fix1             = _mm256_setzero_ps();
 980         fiy1             = _mm256_setzero_ps();
 981         fiz1             = _mm256_setzero_ps();
 982         fix2             = _mm256_setzero_ps();
 983         fiy2             = _mm256_setzero_ps();
 984         fiz2             = _mm256_setzero_ps();
 985         fix3             = _mm256_setzero_ps();
 986         fiy3             = _mm256_setzero_ps();
 987         fiz3             = _mm256_setzero_ps();
 988
 989         /* Start inner kernel loop */
 990         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
 991         {
 992
 993             /* Get j neighbor index, and coordinate index */
 994             jnrA             = jjnr[jidx];
 995             jnrB             = jjnr[jidx+1];
 996             jnrC             = jjnr[jidx+2];
 997             jnrD             = jjnr[jidx+3];
 998             jnrE             = jjnr[jidx+4];
 999             jnrF             = jjnr[jidx+5];
1000             jnrG             = jjnr[jidx+6];
1001             jnrH             = jjnr[jidx+7];
1002             j_coord_offsetA  = DIM*jnrA;
1003             j_coord_offsetB  = DIM*jnrB;
1004             j_coord_offsetC  = DIM*jnrC;
1005             j_coord_offsetD  = DIM*jnrD;
1006             j_coord_offsetE  = DIM*jnrE;
1007             j_coord_offsetF  = DIM*jnrF;
1008             j_coord_offsetG  = DIM*jnrG;
1009             j_coord_offsetH  = DIM*jnrH;
1010
1011             /* load j atom coordinates */
1012             gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1013                                                  x+j_coord_offsetC,x+j_coord_offsetD,
1014                                                  x+j_coord_offsetE,x+j_coord_offsetF,
1015                                                  x+j_coord_offsetG,x+j_coord_offsetH,
1016                                                  &jx0,&jy0,&jz0);
1017
1018             /* Calculate displacement vector */
1019             dx00             = _mm256_sub_ps(ix0,jx0);
1020             dy00             = _mm256_sub_ps(iy0,jy0);
1021             dz00             = _mm256_sub_ps(iz0,jz0);
1022             dx10             = _mm256_sub_ps(ix1,jx0);
1023             dy10             = _mm256_sub_ps(iy1,jy0);
1024             dz10             = _mm256_sub_ps(iz1,jz0);
1025             dx20             = _mm256_sub_ps(ix2,jx0);
1026             dy20             = _mm256_sub_ps(iy2,jy0);
1027             dz20             = _mm256_sub_ps(iz2,jz0);
1028             dx30             = _mm256_sub_ps(ix3,jx0);
1029             dy30             = _mm256_sub_ps(iy3,jy0);
1030             dz30             = _mm256_sub_ps(iz3,jz0);
1031
1032             /* Calculate squared distance and things based on it */
1033             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
1034             rsq10            = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
1035             rsq20            = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
1036             rsq30            = gmx_mm256_calc_rsq_ps(dx30,dy30,dz30);
1037
1038             rinv00           = gmx_mm256_invsqrt_ps(rsq00);
1039             rinv10           = gmx_mm256_invsqrt_ps(rsq10);
1040             rinv20           = gmx_mm256_invsqrt_ps(rsq20);
1041             rinv30           = gmx_mm256_invsqrt_ps(rsq30);
1042
1043             rinvsq00         = _mm256_mul_ps(rinv00,rinv00);
1044             rinvsq10         = _mm256_mul_ps(rinv10,rinv10);
1045             rinvsq20         = _mm256_mul_ps(rinv20,rinv20);
1046             rinvsq30         = _mm256_mul_ps(rinv30,rinv30);
1047
1048             /* Load parameters for j particles */
1049             jq0              = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1050                                                                  charge+jnrC+0,charge+jnrD+0,
1051                                                                  charge+jnrE+0,charge+jnrF+0,
1052                                                                  charge+jnrG+0,charge+jnrH+0);
1053             vdwjidx0A        = 2*vdwtype[jnrA+0];
1054             vdwjidx0B        = 2*vdwtype[jnrB+0];
1055             vdwjidx0C        = 2*vdwtype[jnrC+0];
1056             vdwjidx0D        = 2*vdwtype[jnrD+0];
1057             vdwjidx0E        = 2*vdwtype[jnrE+0];
1058             vdwjidx0F        = 2*vdwtype[jnrF+0];
1059             vdwjidx0G        = 2*vdwtype[jnrG+0];
1060             vdwjidx0H        = 2*vdwtype[jnrH+0];
1061
1062             fjx0             = _mm256_setzero_ps();
1063             fjy0             = _mm256_setzero_ps();
1064             fjz0             = _mm256_setzero_ps();
1065
1066             /**************************
1067              * CALCULATE INTERACTIONS *
1068              **************************/
1069
1070             r00              = _mm256_mul_ps(rsq00,rinv00);
1071
1072             /* Compute parameters for interactions between i and j atoms */
1073             gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
1074                                             vdwioffsetptr0+vdwjidx0B,
1075                                             vdwioffsetptr0+vdwjidx0C,
1076                                             vdwioffsetptr0+vdwjidx0D,
1077                                             vdwioffsetptr0+vdwjidx0E,
1078                                             vdwioffsetptr0+vdwjidx0F,
1079                                             vdwioffsetptr0+vdwjidx0G,
1080                                             vdwioffsetptr0+vdwjidx0H,
1081                                             &c6_00,&c12_00);
1082
1083             c6grid_00       = gmx_mm256_load_8real_swizzle_ps(vdwgridioffsetptr0+vdwjidx0A,
1084                                                                   vdwgridioffsetptr0+vdwjidx0B,
1085                                                                   vdwgridioffsetptr0+vdwjidx0C,
1086                                                                   vdwgridioffsetptr0+vdwjidx0D,
1087                                                                   vdwgridioffsetptr0+vdwjidx0E,
1088                                                                   vdwgridioffsetptr0+vdwjidx0F,
1089                                                                   vdwgridioffsetptr0+vdwjidx0G,
1090                                                                   vdwgridioffsetptr0+vdwjidx0H);
1091
1092             /* Analytical LJ-PME */
1093             rinvsix          = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1094             ewcljrsq         = _mm256_mul_ps(ewclj2,rsq00);
1095             ewclj6           = _mm256_mul_ps(ewclj2,_mm256_mul_ps(ewclj2,ewclj2));
1096             exponent         = gmx_simd_exp_r(ewcljrsq);
1097             /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
1098             poly             = _mm256_mul_ps(exponent,_mm256_add_ps(_mm256_sub_ps(one,ewcljrsq),_mm256_mul_ps(_mm256_mul_ps(ewcljrsq,ewcljrsq),one_half)));
1099             /* f6A = 6 * C6grid * (1 - poly) */
1100             f6A              = _mm256_mul_ps(c6grid_00,_mm256_sub_ps(one,poly));
1101             /* f6B = C6grid * exponent * beta^6 */
1102             f6B              = _mm256_mul_ps(_mm256_mul_ps(c6grid_00,one_sixth),_mm256_mul_ps(exponent,ewclj6));
1103             /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
1104             fvdw              = _mm256_mul_ps(_mm256_add_ps(_mm256_mul_ps(_mm256_sub_ps(_mm256_mul_ps(c12_00,rinvsix),_mm256_sub_ps(c6_00,f6A)),rinvsix),f6B),rinvsq00);
1105
1106             fscal            = fvdw;
1107
1108             /* Calculate temporary vectorial force */
1109             tx               = _mm256_mul_ps(fscal,dx00);
1110             ty               = _mm256_mul_ps(fscal,dy00);
1111             tz               = _mm256_mul_ps(fscal,dz00);
1112
1113             /* Update vectorial force */
1114             fix0             = _mm256_add_ps(fix0,tx);
1115             fiy0             = _mm256_add_ps(fiy0,ty);
1116             fiz0             = _mm256_add_ps(fiz0,tz);
1117
1118             fjx0             = _mm256_add_ps(fjx0,tx);
1119             fjy0             = _mm256_add_ps(fjy0,ty);
1120             fjz0             = _mm256_add_ps(fjz0,tz);
1121
1122             /**************************
1123              * CALCULATE INTERACTIONS *
1124              **************************/
1125
1126             r10              = _mm256_mul_ps(rsq10,rinv10);
1127
1128             /* Compute parameters for interactions between i and j atoms */
1129             qq10             = _mm256_mul_ps(iq1,jq0);
1130
1131             /* EWALD ELECTROSTATICS */
1132
1133             /* Analytical PME correction */
1134             zeta2            = _mm256_mul_ps(beta2,rsq10);
1135             rinv3            = _mm256_mul_ps(rinvsq10,rinv10);
1136             pmecorrF         = gmx_mm256_pmecorrF_ps(zeta2);
1137             felec            = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1138             felec            = _mm256_mul_ps(qq10,felec);
1139
1140             fscal            = felec;
1141
1142             /* Calculate temporary vectorial force */
1143             tx               = _mm256_mul_ps(fscal,dx10);
1144             ty               = _mm256_mul_ps(fscal,dy10);
1145             tz               = _mm256_mul_ps(fscal,dz10);
1146
1147             /* Update vectorial force */
1148             fix1             = _mm256_add_ps(fix1,tx);
1149             fiy1             = _mm256_add_ps(fiy1,ty);
1150             fiz1             = _mm256_add_ps(fiz1,tz);
1151
1152             fjx0             = _mm256_add_ps(fjx0,tx);
1153             fjy0             = _mm256_add_ps(fjy0,ty);
1154             fjz0             = _mm256_add_ps(fjz0,tz);
1155
1156             /**************************
1157              * CALCULATE INTERACTIONS *
1158              **************************/
1159
1160             r20              = _mm256_mul_ps(rsq20,rinv20);
1161
1162             /* Compute parameters for interactions between i and j atoms */
1163             qq20             = _mm256_mul_ps(iq2,jq0);
1164
1165             /* EWALD ELECTROSTATICS */
1166
1167             /* Analytical PME correction */
1168             zeta2            = _mm256_mul_ps(beta2,rsq20);
1169             rinv3            = _mm256_mul_ps(rinvsq20,rinv20);
1170             pmecorrF         = gmx_mm256_pmecorrF_ps(zeta2);
1171             felec            = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1172             felec            = _mm256_mul_ps(qq20,felec);
1173
1174             fscal            = felec;
1175
1176             /* Calculate temporary vectorial force */
1177             tx               = _mm256_mul_ps(fscal,dx20);
1178             ty               = _mm256_mul_ps(fscal,dy20);
1179             tz               = _mm256_mul_ps(fscal,dz20);
1180
1181             /* Update vectorial force */
1182             fix2             = _mm256_add_ps(fix2,tx);
1183             fiy2             = _mm256_add_ps(fiy2,ty);
1184             fiz2             = _mm256_add_ps(fiz2,tz);
1185
1186             fjx0             = _mm256_add_ps(fjx0,tx);
1187             fjy0             = _mm256_add_ps(fjy0,ty);
1188             fjz0             = _mm256_add_ps(fjz0,tz);
1189
1190             /**************************
1191              * CALCULATE INTERACTIONS *
1192              **************************/
1193
1194             r30              = _mm256_mul_ps(rsq30,rinv30);
1195
1196             /* Compute parameters for interactions between i and j atoms */
1197             qq30             = _mm256_mul_ps(iq3,jq0);
1198
1199             /* EWALD ELECTROSTATICS */
1200
1201             /* Analytical PME correction */
1202             zeta2            = _mm256_mul_ps(beta2,rsq30);
1203             rinv3            = _mm256_mul_ps(rinvsq30,rinv30);
1204             pmecorrF         = gmx_mm256_pmecorrF_ps(zeta2);
1205             felec            = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1206             felec            = _mm256_mul_ps(qq30,felec);
1207
1208             fscal            = felec;
1209
1210             /* Calculate temporary vectorial force */
1211             tx               = _mm256_mul_ps(fscal,dx30);
1212             ty               = _mm256_mul_ps(fscal,dy30);
1213             tz               = _mm256_mul_ps(fscal,dz30);
1214
1215             /* Update vectorial force */
1216             fix3             = _mm256_add_ps(fix3,tx);
1217             fiy3             = _mm256_add_ps(fiy3,ty);
1218             fiz3             = _mm256_add_ps(fiz3,tz);
1219
1220             fjx0             = _mm256_add_ps(fjx0,tx);
1221             fjy0             = _mm256_add_ps(fjy0,ty);
1222             fjz0             = _mm256_add_ps(fjz0,tz);
1223
1224             fjptrA             = f+j_coord_offsetA;
1225             fjptrB             = f+j_coord_offsetB;
1226             fjptrC             = f+j_coord_offsetC;
1227             fjptrD             = f+j_coord_offsetD;
1228             fjptrE             = f+j_coord_offsetE;
1229             fjptrF             = f+j_coord_offsetF;
1230             fjptrG             = f+j_coord_offsetG;
1231             fjptrH             = f+j_coord_offsetH;
1232
1233             gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
1234
1235             /* Inner loop uses 217 flops */
1236         }
1237
1238         if(jidx<j_index_end)
1239         {
1240
1241             /* Get j neighbor index, and coordinate index */
1242             jnrlistA         = jjnr[jidx];
1243             jnrlistB         = jjnr[jidx+1];
1244             jnrlistC         = jjnr[jidx+2];
1245             jnrlistD         = jjnr[jidx+3];
1246             jnrlistE         = jjnr[jidx+4];
1247             jnrlistF         = jjnr[jidx+5];
1248             jnrlistG         = jjnr[jidx+6];
1249             jnrlistH         = jjnr[jidx+7];
1250             /* Sign of each element will be negative for non-real atoms.
1251              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1252              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1253              */
1254             dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
1255                                             gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
1256
1257             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
1258             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
1259             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
1260             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
1261             jnrE       = (jnrlistE>=0) ? jnrlistE : 0;
1262             jnrF       = (jnrlistF>=0) ? jnrlistF : 0;
1263             jnrG       = (jnrlistG>=0) ? jnrlistG : 0;
1264             jnrH       = (jnrlistH>=0) ? jnrlistH : 0;
1265             j_coord_offsetA  = DIM*jnrA;
1266             j_coord_offsetB  = DIM*jnrB;
1267             j_coord_offsetC  = DIM*jnrC;
1268             j_coord_offsetD  = DIM*jnrD;
1269             j_coord_offsetE  = DIM*jnrE;
1270             j_coord_offsetF  = DIM*jnrF;
1271             j_coord_offsetG  = DIM*jnrG;
1272             j_coord_offsetH  = DIM*jnrH;
1273
1274             /* load j atom coordinates */
1275             gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1276                                                  x+j_coord_offsetC,x+j_coord_offsetD,
1277                                                  x+j_coord_offsetE,x+j_coord_offsetF,
1278                                                  x+j_coord_offsetG,x+j_coord_offsetH,
1279                                                  &jx0,&jy0,&jz0);
1280
1281             /* Calculate displacement vector */
1282             dx00             = _mm256_sub_ps(ix0,jx0);
1283             dy00             = _mm256_sub_ps(iy0,jy0);
1284             dz00             = _mm256_sub_ps(iz0,jz0);
1285             dx10             = _mm256_sub_ps(ix1,jx0);
1286             dy10             = _mm256_sub_ps(iy1,jy0);
1287             dz10             = _mm256_sub_ps(iz1,jz0);
1288             dx20             = _mm256_sub_ps(ix2,jx0);
1289             dy20             = _mm256_sub_ps(iy2,jy0);
1290             dz20             = _mm256_sub_ps(iz2,jz0);
1291             dx30             = _mm256_sub_ps(ix3,jx0);
1292             dy30             = _mm256_sub_ps(iy3,jy0);
1293             dz30             = _mm256_sub_ps(iz3,jz0);
1294
1295             /* Calculate squared distance and things based on it */
1296             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
1297             rsq10            = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
1298             rsq20            = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
1299             rsq30            = gmx_mm256_calc_rsq_ps(dx30,dy30,dz30);
1300
1301             rinv00           = gmx_mm256_invsqrt_ps(rsq00);
1302             rinv10           = gmx_mm256_invsqrt_ps(rsq10);
1303             rinv20           = gmx_mm256_invsqrt_ps(rsq20);
1304             rinv30           = gmx_mm256_invsqrt_ps(rsq30);
1305
1306             rinvsq00         = _mm256_mul_ps(rinv00,rinv00);
1307             rinvsq10         = _mm256_mul_ps(rinv10,rinv10);
1308             rinvsq20         = _mm256_mul_ps(rinv20,rinv20);
1309             rinvsq30         = _mm256_mul_ps(rinv30,rinv30);
1310
1311             /* Load parameters for j particles */
1312             jq0              = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1313                                                                  charge+jnrC+0,charge+jnrD+0,
1314                                                                  charge+jnrE+0,charge+jnrF+0,
1315                                                                  charge+jnrG+0,charge+jnrH+0);
1316             vdwjidx0A        = 2*vdwtype[jnrA+0];
1317             vdwjidx0B        = 2*vdwtype[jnrB+0];
1318             vdwjidx0C        = 2*vdwtype[jnrC+0];
1319             vdwjidx0D        = 2*vdwtype[jnrD+0];
1320             vdwjidx0E        = 2*vdwtype[jnrE+0];
1321             vdwjidx0F        = 2*vdwtype[jnrF+0];
1322             vdwjidx0G        = 2*vdwtype[jnrG+0];
1323             vdwjidx0H        = 2*vdwtype[jnrH+0];
1324
1325             fjx0             = _mm256_setzero_ps();
1326             fjy0             = _mm256_setzero_ps();
1327             fjz0             = _mm256_setzero_ps();
1328
1329             /**************************
1330              * CALCULATE INTERACTIONS *
1331              **************************/
1332
1333             r00              = _mm256_mul_ps(rsq00,rinv00);
1334             r00              = _mm256_andnot_ps(dummy_mask,r00);
1335
1336             /* Compute parameters for interactions between i and j atoms */
1337             gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
1338                                             vdwioffsetptr0+vdwjidx0B,
1339                                             vdwioffsetptr0+vdwjidx0C,
1340                                             vdwioffsetptr0+vdwjidx0D,
1341                                             vdwioffsetptr0+vdwjidx0E,
1342                                             vdwioffsetptr0+vdwjidx0F,
1343                                             vdwioffsetptr0+vdwjidx0G,
1344                                             vdwioffsetptr0+vdwjidx0H,
1345                                             &c6_00,&c12_00);
1346
1347             c6grid_00       = gmx_mm256_load_8real_swizzle_ps(vdwgridioffsetptr0+vdwjidx0A,
1348                                                                   vdwgridioffsetptr0+vdwjidx0B,
1349                                                                   vdwgridioffsetptr0+vdwjidx0C,
1350                                                                   vdwgridioffsetptr0+vdwjidx0D,
1351                                                                   vdwgridioffsetptr0+vdwjidx0E,
1352                                                                   vdwgridioffsetptr0+vdwjidx0F,
1353                                                                   vdwgridioffsetptr0+vdwjidx0G,
1354                                                                   vdwgridioffsetptr0+vdwjidx0H);
1355
1356             /* Analytical LJ-PME */
1357             rinvsix          = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1358             ewcljrsq         = _mm256_mul_ps(ewclj2,rsq00);
1359             ewclj6           = _mm256_mul_ps(ewclj2,_mm256_mul_ps(ewclj2,ewclj2));
1360             exponent         = gmx_simd_exp_r(ewcljrsq);
1361             /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
1362             poly             = _mm256_mul_ps(exponent,_mm256_add_ps(_mm256_sub_ps(one,ewcljrsq),_mm256_mul_ps(_mm256_mul_ps(ewcljrsq,ewcljrsq),one_half)));
1363             /* f6A = 6 * C6grid * (1 - poly) */
1364             f6A              = _mm256_mul_ps(c6grid_00,_mm256_sub_ps(one,poly));
1365             /* f6B = C6grid * exponent * beta^6 */
1366             f6B              = _mm256_mul_ps(_mm256_mul_ps(c6grid_00,one_sixth),_mm256_mul_ps(exponent,ewclj6));
1367             /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
1368             fvdw              = _mm256_mul_ps(_mm256_add_ps(_mm256_mul_ps(_mm256_sub_ps(_mm256_mul_ps(c12_00,rinvsix),_mm256_sub_ps(c6_00,f6A)),rinvsix),f6B),rinvsq00);
1369
1370             fscal            = fvdw;
1371
1372             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1373
1374             /* Calculate temporary vectorial force */
1375             tx               = _mm256_mul_ps(fscal,dx00);
1376             ty               = _mm256_mul_ps(fscal,dy00);
1377             tz               = _mm256_mul_ps(fscal,dz00);
1378
1379             /* Update vectorial force */
1380             fix0             = _mm256_add_ps(fix0,tx);
1381             fiy0             = _mm256_add_ps(fiy0,ty);
1382             fiz0             = _mm256_add_ps(fiz0,tz);
1383
1384             fjx0             = _mm256_add_ps(fjx0,tx);
1385             fjy0             = _mm256_add_ps(fjy0,ty);
1386             fjz0             = _mm256_add_ps(fjz0,tz);
1387
1388             /**************************
1389              * CALCULATE INTERACTIONS *
1390              **************************/
1391
1392             r10              = _mm256_mul_ps(rsq10,rinv10);
1393             r10              = _mm256_andnot_ps(dummy_mask,r10);
1394
1395             /* Compute parameters for interactions between i and j atoms */
1396             qq10             = _mm256_mul_ps(iq1,jq0);
1397
1398             /* EWALD ELECTROSTATICS */
1399
1400             /* Analytical PME correction */
1401             zeta2            = _mm256_mul_ps(beta2,rsq10);
1402             rinv3            = _mm256_mul_ps(rinvsq10,rinv10);
1403             pmecorrF         = gmx_mm256_pmecorrF_ps(zeta2);
1404             felec            = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1405             felec            = _mm256_mul_ps(qq10,felec);
1406
1407             fscal            = felec;
1408
1409             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1410
1411             /* Calculate temporary vectorial force */
1412             tx               = _mm256_mul_ps(fscal,dx10);
1413             ty               = _mm256_mul_ps(fscal,dy10);
1414             tz               = _mm256_mul_ps(fscal,dz10);
1415
1416             /* Update vectorial force */
1417             fix1             = _mm256_add_ps(fix1,tx);
1418             fiy1             = _mm256_add_ps(fiy1,ty);
1419             fiz1             = _mm256_add_ps(fiz1,tz);
1420
1421             fjx0             = _mm256_add_ps(fjx0,tx);
1422             fjy0             = _mm256_add_ps(fjy0,ty);
1423             fjz0             = _mm256_add_ps(fjz0,tz);
1424
1425             /**************************
1426              * CALCULATE INTERACTIONS *
1427              **************************/
1428
1429             r20              = _mm256_mul_ps(rsq20,rinv20);
1430             r20              = _mm256_andnot_ps(dummy_mask,r20);
1431
1432             /* Compute parameters for interactions between i and j atoms */
1433             qq20             = _mm256_mul_ps(iq2,jq0);
1434
1435             /* EWALD ELECTROSTATICS */
1436
1437             /* Analytical PME correction */
1438             zeta2            = _mm256_mul_ps(beta2,rsq20);
1439             rinv3            = _mm256_mul_ps(rinvsq20,rinv20);
1440             pmecorrF         = gmx_mm256_pmecorrF_ps(zeta2);
1441             felec            = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1442             felec            = _mm256_mul_ps(qq20,felec);
1443
1444             fscal            = felec;
1445
1446             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1447
1448             /* Calculate temporary vectorial force */
1449             tx               = _mm256_mul_ps(fscal,dx20);
1450             ty               = _mm256_mul_ps(fscal,dy20);
1451             tz               = _mm256_mul_ps(fscal,dz20);
1452
1453             /* Update vectorial force */
1454             fix2             = _mm256_add_ps(fix2,tx);
1455             fiy2             = _mm256_add_ps(fiy2,ty);
1456             fiz2             = _mm256_add_ps(fiz2,tz);
1457
1458             fjx0             = _mm256_add_ps(fjx0,tx);
1459             fjy0             = _mm256_add_ps(fjy0,ty);
1460             fjz0             = _mm256_add_ps(fjz0,tz);
1461
1462             /**************************
1463              * CALCULATE INTERACTIONS *
1464              **************************/
1465
1466             r30              = _mm256_mul_ps(rsq30,rinv30);
1467             r30              = _mm256_andnot_ps(dummy_mask,r30);
1468
1469             /* Compute parameters for interactions between i and j atoms */
1470             qq30             = _mm256_mul_ps(iq3,jq0);
1471
1472             /* EWALD ELECTROSTATICS */
1473
1474             /* Analytical PME correction */
1475             zeta2            = _mm256_mul_ps(beta2,rsq30);
1476             rinv3            = _mm256_mul_ps(rinvsq30,rinv30);
1477             pmecorrF         = gmx_mm256_pmecorrF_ps(zeta2);
1478             felec            = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1479             felec            = _mm256_mul_ps(qq30,felec);
1480
1481             fscal            = felec;
1482
1483             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1484
1485             /* Calculate temporary vectorial force */
1486             tx               = _mm256_mul_ps(fscal,dx30);
1487             ty               = _mm256_mul_ps(fscal,dy30);
1488             tz               = _mm256_mul_ps(fscal,dz30);
1489
1490             /* Update vectorial force */
1491             fix3             = _mm256_add_ps(fix3,tx);
1492             fiy3             = _mm256_add_ps(fiy3,ty);
1493             fiz3             = _mm256_add_ps(fiz3,tz);
1494
1495             fjx0             = _mm256_add_ps(fjx0,tx);
1496             fjy0             = _mm256_add_ps(fjy0,ty);
1497             fjz0             = _mm256_add_ps(fjz0,tz);
1498
1499             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1500             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1501             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1502             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1503             fjptrE             = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
1504             fjptrF             = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
1505             fjptrG             = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
1506             fjptrH             = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
1507
1508             gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
1509
1510             /* Inner loop uses 221 flops */
1511         }
1512
1513         /* End of innermost loop */
1514
1515         gmx_mm256_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1516                                                  f+i_coord_offset,fshift+i_shift_offset);
1517
1518         /* Increment number of inner iterations */
1519         inneriter                  += j_index_end - j_index_start;
1520
1521         /* Outer loop uses 24 flops */
1522     }
1523
1524     /* Increment number of outer iterations */
1525     outeriter        += nri;
1526
1527     /* Update outer/inner flops */
1528
1529     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*221);
1530 }