src/gromacs/gmxlib/nonbonded/nb_kernel_avx_256_single/nb_kernel_ElecEwSh_VdwLJSh_GeomW3W3_avx_256_single.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013, 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,
  15  * but WITHOUT ANY WARRANTY; without even the implied warranty of
  16  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
  17  * Lesser General Public License for more details.
  18  *
  19  * You should have received a copy of the GNU Lesser General Public
  20  * License along with GROMACS; if not, see
  21  * http://www.gnu.org/licenses, or write to the Free Software Foundation,
  22  * Inc., 51 Franklin Street, Fifth Floor, Boston, MA  02110-1301  USA.
  23  *
  24  * If you want to redistribute modifications to GROMACS, please
  25  * consider that scientific software is very special. Version
  26  * control is crucial - bugs must be traceable. We will be happy to
  27  * consider code for inclusion in the official distribution, but
  28  * derived work must not be called official GROMACS. Details are found
  29  * in the README & COPYING files - if they are missing, get the
  30  * official version at http://www.gromacs.org.
  31  *
  32  * To help us fund GROMACS development, we humbly ask that you cite
  33  * the research papers on the package. Check out http://www.gromacs.org.
  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS avx_256_single kernel generator.
  37  */
  38 #ifdef HAVE_CONFIG_H
  39 #include <config.h>
  40 #endif
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "types/simple.h"
  46 #include "vec.h"
  47 #include "nrnb.h"
  48
  49 #include "gmx_math_x86_avx_256_single.h"
  50 #include "kernelutil_x86_avx_256_single.h"
  51
  52 /*
  53  * Gromacs nonbonded kernel:   nb_kernel_ElecEwSh_VdwLJSh_GeomW3W3_VF_avx_256_single
  54  * Electrostatics interaction: Ewald
  55  * VdW interaction:            LennardJones
  56  * Geometry:                   Water3-Water3
  57  * Calculate force/pot:        PotentialAndForce
  58  */
  59 void
  60 nb_kernel_ElecEwSh_VdwLJSh_GeomW3W3_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     __m256           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  90     real *           vdwioffsetptr1;
  91     __m256           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  92     real *           vdwioffsetptr2;
  93     __m256           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  94     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
  95     __m256           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  96     int              vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D,vdwjidx1E,vdwjidx1F,vdwjidx1G,vdwjidx1H;
  97     __m256           jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  98     int              vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D,vdwjidx2E,vdwjidx2F,vdwjidx2G,vdwjidx2H;
  99     __m256           jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
 100     __m256           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 101     __m256           dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
 102     __m256           dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
 103     __m256           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 104     __m256           dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
 105     __m256           dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
 106     __m256           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 107     __m256           dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
 108     __m256           dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
 109     __m256           velec,felec,velecsum,facel,crf,krf,krf2;
 110     real             *charge;
 111     int              nvdwtype;
 112     __m256           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 113     int              *vdwtype;
 114     real             *vdwparam;
 115     __m256           one_sixth   = _mm256_set1_ps(1.0/6.0);
 116     __m256           one_twelfth = _mm256_set1_ps(1.0/12.0);
 117     __m256i          ewitab;
 118     __m128i          ewitab_lo,ewitab_hi;
 119     __m256           ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
 120     __m256           beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
 121     real             *ewtab;
 122     __m256           dummy_mask,cutoff_mask;
 123     __m256           signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
 124     __m256           one     = _mm256_set1_ps(1.0);
 125     __m256           two     = _mm256_set1_ps(2.0);
 126     x                = xx[0];
 127     f                = ff[0];
 128
 129     nri              = nlist->nri;
 130     iinr             = nlist->iinr;
 131     jindex           = nlist->jindex;
 132     jjnr             = nlist->jjnr;
 133     shiftidx         = nlist->shift;
 134     gid              = nlist->gid;
 135     shiftvec         = fr->shift_vec[0];
 136     fshift           = fr->fshift[0];
 137     facel            = _mm256_set1_ps(fr->epsfac);
 138     charge           = mdatoms->chargeA;
 139     nvdwtype         = fr->ntype;
 140     vdwparam         = fr->nbfp;
 141     vdwtype          = mdatoms->typeA;
 142
 143     sh_ewald         = _mm256_set1_ps(fr->ic->sh_ewald);
 144     beta             = _mm256_set1_ps(fr->ic->ewaldcoeff);
 145     beta2            = _mm256_mul_ps(beta,beta);
 146     beta3            = _mm256_mul_ps(beta,beta2);
 147
 148     ewtab            = fr->ic->tabq_coul_FDV0;
 149     ewtabscale       = _mm256_set1_ps(fr->ic->tabq_scale);
 150     ewtabhalfspace   = _mm256_set1_ps(0.5/fr->ic->tabq_scale);
 151
 152     /* Setup water-specific parameters */
 153     inr              = nlist->iinr[0];
 154     iq0              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
 155     iq1              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
 156     iq2              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
 157     vdwioffsetptr0   = vdwparam+2*nvdwtype*vdwtype[inr+0];
 158
 159     jq0              = _mm256_set1_ps(charge[inr+0]);
 160     jq1              = _mm256_set1_ps(charge[inr+1]);
 161     jq2              = _mm256_set1_ps(charge[inr+2]);
 162     vdwjidx0A        = 2*vdwtype[inr+0];
 163     qq00             = _mm256_mul_ps(iq0,jq0);
 164     c6_00            = _mm256_set1_ps(vdwioffsetptr0[vdwjidx0A]);
 165     c12_00           = _mm256_set1_ps(vdwioffsetptr0[vdwjidx0A+1]);
 166     qq01             = _mm256_mul_ps(iq0,jq1);
 167     qq02             = _mm256_mul_ps(iq0,jq2);
 168     qq10             = _mm256_mul_ps(iq1,jq0);
 169     qq11             = _mm256_mul_ps(iq1,jq1);
 170     qq12             = _mm256_mul_ps(iq1,jq2);
 171     qq20             = _mm256_mul_ps(iq2,jq0);
 172     qq21             = _mm256_mul_ps(iq2,jq1);
 173     qq22             = _mm256_mul_ps(iq2,jq2);
 174
 175     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 176     rcutoff_scalar   = fr->rcoulomb;
 177     rcutoff          = _mm256_set1_ps(rcutoff_scalar);
 178     rcutoff2         = _mm256_mul_ps(rcutoff,rcutoff);
 179
 180     sh_vdw_invrcut6  = _mm256_set1_ps(fr->ic->sh_invrc6);
 181     rvdw             = _mm256_set1_ps(fr->rvdw);
 182
 183     /* Avoid stupid compiler warnings */
 184     jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
 185     j_coord_offsetA = 0;
 186     j_coord_offsetB = 0;
 187     j_coord_offsetC = 0;
 188     j_coord_offsetD = 0;
 189     j_coord_offsetE = 0;
 190     j_coord_offsetF = 0;
 191     j_coord_offsetG = 0;
 192     j_coord_offsetH = 0;
 193
 194     outeriter        = 0;
 195     inneriter        = 0;
 196
 197     for(iidx=0;iidx<4*DIM;iidx++)
 198     {
 199         scratch[iidx] = 0.0;
 200     }
 201
 202     /* Start outer loop over neighborlists */
 203     for(iidx=0; iidx<nri; iidx++)
 204     {
 205         /* Load shift vector for this list */
 206         i_shift_offset   = DIM*shiftidx[iidx];
 207
 208         /* Load limits for loop over neighbors */
 209         j_index_start    = jindex[iidx];
 210         j_index_end      = jindex[iidx+1];
 211
 212         /* Get outer coordinate index */
 213         inr              = iinr[iidx];
 214         i_coord_offset   = DIM*inr;
 215
 216         /* Load i particle coords and add shift vector */
 217         gmx_mm256_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
 218                                                     &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 219
 220         fix0             = _mm256_setzero_ps();
 221         fiy0             = _mm256_setzero_ps();
 222         fiz0             = _mm256_setzero_ps();
 223         fix1             = _mm256_setzero_ps();
 224         fiy1             = _mm256_setzero_ps();
 225         fiz1             = _mm256_setzero_ps();
 226         fix2             = _mm256_setzero_ps();
 227         fiy2             = _mm256_setzero_ps();
 228         fiz2             = _mm256_setzero_ps();
 229
 230         /* Reset potential sums */
 231         velecsum         = _mm256_setzero_ps();
 232         vvdwsum          = _mm256_setzero_ps();
 233
 234         /* Start inner kernel loop */
 235         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
 236         {
 237
 238             /* Get j neighbor index, and coordinate index */
 239             jnrA             = jjnr[jidx];
 240             jnrB             = jjnr[jidx+1];
 241             jnrC             = jjnr[jidx+2];
 242             jnrD             = jjnr[jidx+3];
 243             jnrE             = jjnr[jidx+4];
 244             jnrF             = jjnr[jidx+5];
 245             jnrG             = jjnr[jidx+6];
 246             jnrH             = jjnr[jidx+7];
 247             j_coord_offsetA  = DIM*jnrA;
 248             j_coord_offsetB  = DIM*jnrB;
 249             j_coord_offsetC  = DIM*jnrC;
 250             j_coord_offsetD  = DIM*jnrD;
 251             j_coord_offsetE  = DIM*jnrE;
 252             j_coord_offsetF  = DIM*jnrF;
 253             j_coord_offsetG  = DIM*jnrG;
 254             j_coord_offsetH  = DIM*jnrH;
 255
 256             /* load j atom coordinates */
 257             gmx_mm256_load_3rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 258                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 259                                                  x+j_coord_offsetE,x+j_coord_offsetF,
 260                                                  x+j_coord_offsetG,x+j_coord_offsetH,
 261                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
 262
 263             /* Calculate displacement vector */
 264             dx00             = _mm256_sub_ps(ix0,jx0);
 265             dy00             = _mm256_sub_ps(iy0,jy0);
 266             dz00             = _mm256_sub_ps(iz0,jz0);
 267             dx01             = _mm256_sub_ps(ix0,jx1);
 268             dy01             = _mm256_sub_ps(iy0,jy1);
 269             dz01             = _mm256_sub_ps(iz0,jz1);
 270             dx02             = _mm256_sub_ps(ix0,jx2);
 271             dy02             = _mm256_sub_ps(iy0,jy2);
 272             dz02             = _mm256_sub_ps(iz0,jz2);
 273             dx10             = _mm256_sub_ps(ix1,jx0);
 274             dy10             = _mm256_sub_ps(iy1,jy0);
 275             dz10             = _mm256_sub_ps(iz1,jz0);
 276             dx11             = _mm256_sub_ps(ix1,jx1);
 277             dy11             = _mm256_sub_ps(iy1,jy1);
 278             dz11             = _mm256_sub_ps(iz1,jz1);
 279             dx12             = _mm256_sub_ps(ix1,jx2);
 280             dy12             = _mm256_sub_ps(iy1,jy2);
 281             dz12             = _mm256_sub_ps(iz1,jz2);
 282             dx20             = _mm256_sub_ps(ix2,jx0);
 283             dy20             = _mm256_sub_ps(iy2,jy0);
 284             dz20             = _mm256_sub_ps(iz2,jz0);
 285             dx21             = _mm256_sub_ps(ix2,jx1);
 286             dy21             = _mm256_sub_ps(iy2,jy1);
 287             dz21             = _mm256_sub_ps(iz2,jz1);
 288             dx22             = _mm256_sub_ps(ix2,jx2);
 289             dy22             = _mm256_sub_ps(iy2,jy2);
 290             dz22             = _mm256_sub_ps(iz2,jz2);
 291
 292             /* Calculate squared distance and things based on it */
 293             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
 294             rsq01            = gmx_mm256_calc_rsq_ps(dx01,dy01,dz01);
 295             rsq02            = gmx_mm256_calc_rsq_ps(dx02,dy02,dz02);
 296             rsq10            = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
 297             rsq11            = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
 298             rsq12            = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
 299             rsq20            = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
 300             rsq21            = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
 301             rsq22            = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
 302
 303             rinv00           = gmx_mm256_invsqrt_ps(rsq00);
 304             rinv01           = gmx_mm256_invsqrt_ps(rsq01);
 305             rinv02           = gmx_mm256_invsqrt_ps(rsq02);
 306             rinv10           = gmx_mm256_invsqrt_ps(rsq10);
 307             rinv11           = gmx_mm256_invsqrt_ps(rsq11);
 308             rinv12           = gmx_mm256_invsqrt_ps(rsq12);
 309             rinv20           = gmx_mm256_invsqrt_ps(rsq20);
 310             rinv21           = gmx_mm256_invsqrt_ps(rsq21);
 311             rinv22           = gmx_mm256_invsqrt_ps(rsq22);
 312
 313             rinvsq00         = _mm256_mul_ps(rinv00,rinv00);
 314             rinvsq01         = _mm256_mul_ps(rinv01,rinv01);
 315             rinvsq02         = _mm256_mul_ps(rinv02,rinv02);
 316             rinvsq10         = _mm256_mul_ps(rinv10,rinv10);
 317             rinvsq11         = _mm256_mul_ps(rinv11,rinv11);
 318             rinvsq12         = _mm256_mul_ps(rinv12,rinv12);
 319             rinvsq20         = _mm256_mul_ps(rinv20,rinv20);
 320             rinvsq21         = _mm256_mul_ps(rinv21,rinv21);
 321             rinvsq22         = _mm256_mul_ps(rinv22,rinv22);
 322
 323             fjx0             = _mm256_setzero_ps();
 324             fjy0             = _mm256_setzero_ps();
 325             fjz0             = _mm256_setzero_ps();
 326             fjx1             = _mm256_setzero_ps();
 327             fjy1             = _mm256_setzero_ps();
 328             fjz1             = _mm256_setzero_ps();
 329             fjx2             = _mm256_setzero_ps();
 330             fjy2             = _mm256_setzero_ps();
 331             fjz2             = _mm256_setzero_ps();
 332
 333             /**************************
 334              * CALCULATE INTERACTIONS *
 335              **************************/
 336
 337             if (gmx_mm256_any_lt(rsq00,rcutoff2))
 338             {
 339
 340             r00              = _mm256_mul_ps(rsq00,rinv00);
 341
 342             /* EWALD ELECTROSTATICS */
 343
 344             /* Analytical PME correction */
 345             zeta2            = _mm256_mul_ps(beta2,rsq00);
 346             rinv3            = _mm256_mul_ps(rinvsq00,rinv00);
 347             pmecorrF         = gmx_mm256_pmecorrF_ps(zeta2);
 348             felec            = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
 349             felec            = _mm256_mul_ps(qq00,felec);
 350             pmecorrV         = gmx_mm256_pmecorrV_ps(zeta2);
 351             pmecorrV         = _mm256_mul_ps(pmecorrV,beta);
 352             velec            = _mm256_sub_ps(_mm256_sub_ps(rinv00,sh_ewald),pmecorrV);
 353             velec            = _mm256_mul_ps(qq00,velec);
 354
 355             /* LENNARD-JONES DISPERSION/REPULSION */
 356
 357             rinvsix          = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 358             vvdw6            = _mm256_mul_ps(c6_00,rinvsix);
 359             vvdw12           = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
 360             vvdw             = _mm256_sub_ps(_mm256_mul_ps( _mm256_sub_ps(vvdw12 , _mm256_mul_ps(c12_00,_mm256_mul_ps(sh_vdw_invrcut6,sh_vdw_invrcut6))), one_twelfth) ,
 361                                           _mm256_mul_ps( _mm256_sub_ps(vvdw6,_mm256_mul_ps(c6_00,sh_vdw_invrcut6)),one_sixth));
 362             fvdw             = _mm256_mul_ps(_mm256_sub_ps(vvdw12,vvdw6),rinvsq00);
 363
 364             cutoff_mask      = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
 365
 366             /* Update potential sum for this i atom from the interaction with this j atom. */
 367             velec            = _mm256_and_ps(velec,cutoff_mask);
 368             velecsum         = _mm256_add_ps(velecsum,velec);
 369             vvdw             = _mm256_and_ps(vvdw,cutoff_mask);
 370             vvdwsum          = _mm256_add_ps(vvdwsum,vvdw);
 371
 372             fscal            = _mm256_add_ps(felec,fvdw);
 373
 374             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 375
 376             /* Calculate temporary vectorial force */
 377             tx               = _mm256_mul_ps(fscal,dx00);
 378             ty               = _mm256_mul_ps(fscal,dy00);
 379             tz               = _mm256_mul_ps(fscal,dz00);
 380
 381             /* Update vectorial force */
 382             fix0             = _mm256_add_ps(fix0,tx);
 383             fiy0             = _mm256_add_ps(fiy0,ty);
 384             fiz0             = _mm256_add_ps(fiz0,tz);
 385
 386             fjx0             = _mm256_add_ps(fjx0,tx);
 387             fjy0             = _mm256_add_ps(fjy0,ty);
 388             fjz0             = _mm256_add_ps(fjz0,tz);
 389
 390             }
 391
 392             /**************************
 393              * CALCULATE INTERACTIONS *
 394              **************************/
 395
 396             if (gmx_mm256_any_lt(rsq01,rcutoff2))
 397             {
 398
 399             r01              = _mm256_mul_ps(rsq01,rinv01);
 400
 401             /* EWALD ELECTROSTATICS */
 402
 403             /* Analytical PME correction */
 404             zeta2            = _mm256_mul_ps(beta2,rsq01);
 405             rinv3            = _mm256_mul_ps(rinvsq01,rinv01);
 406             pmecorrF         = gmx_mm256_pmecorrF_ps(zeta2);
 407             felec            = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
 408             felec            = _mm256_mul_ps(qq01,felec);
 409             pmecorrV         = gmx_mm256_pmecorrV_ps(zeta2);
 410             pmecorrV         = _mm256_mul_ps(pmecorrV,beta);
 411             velec            = _mm256_sub_ps(_mm256_sub_ps(rinv01,sh_ewald),pmecorrV);
 412             velec            = _mm256_mul_ps(qq01,velec);
 413
 414             cutoff_mask      = _mm256_cmp_ps(rsq01,rcutoff2,_CMP_LT_OQ);
 415
 416             /* Update potential sum for this i atom from the interaction with this j atom. */
 417             velec            = _mm256_and_ps(velec,cutoff_mask);
 418             velecsum         = _mm256_add_ps(velecsum,velec);
 419
 420             fscal            = felec;
 421
 422             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 423
 424             /* Calculate temporary vectorial force */
 425             tx               = _mm256_mul_ps(fscal,dx01);
 426             ty               = _mm256_mul_ps(fscal,dy01);
 427             tz               = _mm256_mul_ps(fscal,dz01);
 428
 429             /* Update vectorial force */
 430             fix0             = _mm256_add_ps(fix0,tx);
 431             fiy0             = _mm256_add_ps(fiy0,ty);
 432             fiz0             = _mm256_add_ps(fiz0,tz);
 433
 434             fjx1             = _mm256_add_ps(fjx1,tx);
 435             fjy1             = _mm256_add_ps(fjy1,ty);
 436             fjz1             = _mm256_add_ps(fjz1,tz);
 437
 438             }
 439
 440             /**************************
 441              * CALCULATE INTERACTIONS *
 442              **************************/
 443
 444             if (gmx_mm256_any_lt(rsq02,rcutoff2))
 445             {
 446
 447             r02              = _mm256_mul_ps(rsq02,rinv02);
 448
 449             /* EWALD ELECTROSTATICS */
 450
 451             /* Analytical PME correction */
 452             zeta2            = _mm256_mul_ps(beta2,rsq02);
 453             rinv3            = _mm256_mul_ps(rinvsq02,rinv02);
 454             pmecorrF         = gmx_mm256_pmecorrF_ps(zeta2);
 455             felec            = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
 456             felec            = _mm256_mul_ps(qq02,felec);
 457             pmecorrV         = gmx_mm256_pmecorrV_ps(zeta2);
 458             pmecorrV         = _mm256_mul_ps(pmecorrV,beta);
 459             velec            = _mm256_sub_ps(_mm256_sub_ps(rinv02,sh_ewald),pmecorrV);
 460             velec            = _mm256_mul_ps(qq02,velec);
 461
 462             cutoff_mask      = _mm256_cmp_ps(rsq02,rcutoff2,_CMP_LT_OQ);
 463
 464             /* Update potential sum for this i atom from the interaction with this j atom. */
 465             velec            = _mm256_and_ps(velec,cutoff_mask);
 466             velecsum         = _mm256_add_ps(velecsum,velec);
 467
 468             fscal            = felec;
 469
 470             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 471
 472             /* Calculate temporary vectorial force */
 473             tx               = _mm256_mul_ps(fscal,dx02);
 474             ty               = _mm256_mul_ps(fscal,dy02);
 475             tz               = _mm256_mul_ps(fscal,dz02);
 476
 477             /* Update vectorial force */
 478             fix0             = _mm256_add_ps(fix0,tx);
 479             fiy0             = _mm256_add_ps(fiy0,ty);
 480             fiz0             = _mm256_add_ps(fiz0,tz);
 481
 482             fjx2             = _mm256_add_ps(fjx2,tx);
 483             fjy2             = _mm256_add_ps(fjy2,ty);
 484             fjz2             = _mm256_add_ps(fjz2,tz);
 485
 486             }
 487
 488             /**************************
 489              * CALCULATE INTERACTIONS *
 490              **************************/
 491
 492             if (gmx_mm256_any_lt(rsq10,rcutoff2))
 493             {
 494
 495             r10              = _mm256_mul_ps(rsq10,rinv10);
 496
 497             /* EWALD ELECTROSTATICS */
 498
 499             /* Analytical PME correction */
 500             zeta2            = _mm256_mul_ps(beta2,rsq10);
 501             rinv3            = _mm256_mul_ps(rinvsq10,rinv10);
 502             pmecorrF         = gmx_mm256_pmecorrF_ps(zeta2);
 503             felec            = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
 504             felec            = _mm256_mul_ps(qq10,felec);
 505             pmecorrV         = gmx_mm256_pmecorrV_ps(zeta2);
 506             pmecorrV         = _mm256_mul_ps(pmecorrV,beta);
 507             velec            = _mm256_sub_ps(_mm256_sub_ps(rinv10,sh_ewald),pmecorrV);
 508             velec            = _mm256_mul_ps(qq10,velec);
 509
 510             cutoff_mask      = _mm256_cmp_ps(rsq10,rcutoff2,_CMP_LT_OQ);
 511
 512             /* Update potential sum for this i atom from the interaction with this j atom. */
 513             velec            = _mm256_and_ps(velec,cutoff_mask);
 514             velecsum         = _mm256_add_ps(velecsum,velec);
 515
 516             fscal            = felec;
 517
 518             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 519
 520             /* Calculate temporary vectorial force */
 521             tx               = _mm256_mul_ps(fscal,dx10);
 522             ty               = _mm256_mul_ps(fscal,dy10);
 523             tz               = _mm256_mul_ps(fscal,dz10);
 524
 525             /* Update vectorial force */
 526             fix1             = _mm256_add_ps(fix1,tx);
 527             fiy1             = _mm256_add_ps(fiy1,ty);
 528             fiz1             = _mm256_add_ps(fiz1,tz);
 529
 530             fjx0             = _mm256_add_ps(fjx0,tx);
 531             fjy0             = _mm256_add_ps(fjy0,ty);
 532             fjz0             = _mm256_add_ps(fjz0,tz);
 533
 534             }
 535
 536             /**************************
 537              * CALCULATE INTERACTIONS *
 538              **************************/
 539
 540             if (gmx_mm256_any_lt(rsq11,rcutoff2))
 541             {
 542
 543             r11              = _mm256_mul_ps(rsq11,rinv11);
 544
 545             /* EWALD ELECTROSTATICS */
 546
 547             /* Analytical PME correction */
 548             zeta2            = _mm256_mul_ps(beta2,rsq11);
 549             rinv3            = _mm256_mul_ps(rinvsq11,rinv11);
 550             pmecorrF         = gmx_mm256_pmecorrF_ps(zeta2);
 551             felec            = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
 552             felec            = _mm256_mul_ps(qq11,felec);
 553             pmecorrV         = gmx_mm256_pmecorrV_ps(zeta2);
 554             pmecorrV         = _mm256_mul_ps(pmecorrV,beta);
 555             velec            = _mm256_sub_ps(_mm256_sub_ps(rinv11,sh_ewald),pmecorrV);
 556             velec            = _mm256_mul_ps(qq11,velec);
 557
 558             cutoff_mask      = _mm256_cmp_ps(rsq11,rcutoff2,_CMP_LT_OQ);
 559
 560             /* Update potential sum for this i atom from the interaction with this j atom. */
 561             velec            = _mm256_and_ps(velec,cutoff_mask);
 562             velecsum         = _mm256_add_ps(velecsum,velec);
 563
 564             fscal            = felec;
 565
 566             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 567
 568             /* Calculate temporary vectorial force */
 569             tx               = _mm256_mul_ps(fscal,dx11);
 570             ty               = _mm256_mul_ps(fscal,dy11);
 571             tz               = _mm256_mul_ps(fscal,dz11);
 572
 573             /* Update vectorial force */
 574             fix1             = _mm256_add_ps(fix1,tx);
 575             fiy1             = _mm256_add_ps(fiy1,ty);
 576             fiz1             = _mm256_add_ps(fiz1,tz);
 577
 578             fjx1             = _mm256_add_ps(fjx1,tx);
 579             fjy1             = _mm256_add_ps(fjy1,ty);
 580             fjz1             = _mm256_add_ps(fjz1,tz);
 581
 582             }
 583
 584             /**************************
 585              * CALCULATE INTERACTIONS *
 586              **************************/
 587
 588             if (gmx_mm256_any_lt(rsq12,rcutoff2))
 589             {
 590
 591             r12              = _mm256_mul_ps(rsq12,rinv12);
 592
 593             /* EWALD ELECTROSTATICS */
 594
 595             /* Analytical PME correction */
 596             zeta2            = _mm256_mul_ps(beta2,rsq12);
 597             rinv3            = _mm256_mul_ps(rinvsq12,rinv12);
 598             pmecorrF         = gmx_mm256_pmecorrF_ps(zeta2);
 599             felec            = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
 600             felec            = _mm256_mul_ps(qq12,felec);
 601             pmecorrV         = gmx_mm256_pmecorrV_ps(zeta2);
 602             pmecorrV         = _mm256_mul_ps(pmecorrV,beta);
 603             velec            = _mm256_sub_ps(_mm256_sub_ps(rinv12,sh_ewald),pmecorrV);
 604             velec            = _mm256_mul_ps(qq12,velec);
 605
 606             cutoff_mask      = _mm256_cmp_ps(rsq12,rcutoff2,_CMP_LT_OQ);
 607
 608             /* Update potential sum for this i atom from the interaction with this j atom. */
 609             velec            = _mm256_and_ps(velec,cutoff_mask);
 610             velecsum         = _mm256_add_ps(velecsum,velec);
 611
 612             fscal            = felec;
 613
 614             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 615
 616             /* Calculate temporary vectorial force */
 617             tx               = _mm256_mul_ps(fscal,dx12);
 618             ty               = _mm256_mul_ps(fscal,dy12);
 619             tz               = _mm256_mul_ps(fscal,dz12);
 620
 621             /* Update vectorial force */
 622             fix1             = _mm256_add_ps(fix1,tx);
 623             fiy1             = _mm256_add_ps(fiy1,ty);
 624             fiz1             = _mm256_add_ps(fiz1,tz);
 625
 626             fjx2             = _mm256_add_ps(fjx2,tx);
 627             fjy2             = _mm256_add_ps(fjy2,ty);
 628             fjz2             = _mm256_add_ps(fjz2,tz);
 629
 630             }
 631
 632             /**************************
 633              * CALCULATE INTERACTIONS *
 634              **************************/
 635
 636             if (gmx_mm256_any_lt(rsq20,rcutoff2))
 637             {
 638
 639             r20              = _mm256_mul_ps(rsq20,rinv20);
 640
 641             /* EWALD ELECTROSTATICS */
 642
 643             /* Analytical PME correction */
 644             zeta2            = _mm256_mul_ps(beta2,rsq20);
 645             rinv3            = _mm256_mul_ps(rinvsq20,rinv20);
 646             pmecorrF         = gmx_mm256_pmecorrF_ps(zeta2);
 647             felec            = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
 648             felec            = _mm256_mul_ps(qq20,felec);
 649             pmecorrV         = gmx_mm256_pmecorrV_ps(zeta2);
 650             pmecorrV         = _mm256_mul_ps(pmecorrV,beta);
 651             velec            = _mm256_sub_ps(_mm256_sub_ps(rinv20,sh_ewald),pmecorrV);
 652             velec            = _mm256_mul_ps(qq20,velec);
 653
 654             cutoff_mask      = _mm256_cmp_ps(rsq20,rcutoff2,_CMP_LT_OQ);
 655
 656             /* Update potential sum for this i atom from the interaction with this j atom. */
 657             velec            = _mm256_and_ps(velec,cutoff_mask);
 658             velecsum         = _mm256_add_ps(velecsum,velec);
 659
 660             fscal            = felec;
 661
 662             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 663
 664             /* Calculate temporary vectorial force */
 665             tx               = _mm256_mul_ps(fscal,dx20);
 666             ty               = _mm256_mul_ps(fscal,dy20);
 667             tz               = _mm256_mul_ps(fscal,dz20);
 668
 669             /* Update vectorial force */
 670             fix2             = _mm256_add_ps(fix2,tx);
 671             fiy2             = _mm256_add_ps(fiy2,ty);
 672             fiz2             = _mm256_add_ps(fiz2,tz);
 673
 674             fjx0             = _mm256_add_ps(fjx0,tx);
 675             fjy0             = _mm256_add_ps(fjy0,ty);
 676             fjz0             = _mm256_add_ps(fjz0,tz);
 677
 678             }
 679
 680             /**************************
 681              * CALCULATE INTERACTIONS *
 682              **************************/
 683
 684             if (gmx_mm256_any_lt(rsq21,rcutoff2))
 685             {
 686
 687             r21              = _mm256_mul_ps(rsq21,rinv21);
 688
 689             /* EWALD ELECTROSTATICS */
 690
 691             /* Analytical PME correction */
 692             zeta2            = _mm256_mul_ps(beta2,rsq21);
 693             rinv3            = _mm256_mul_ps(rinvsq21,rinv21);
 694             pmecorrF         = gmx_mm256_pmecorrF_ps(zeta2);
 695             felec            = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
 696             felec            = _mm256_mul_ps(qq21,felec);
 697             pmecorrV         = gmx_mm256_pmecorrV_ps(zeta2);
 698             pmecorrV         = _mm256_mul_ps(pmecorrV,beta);
 699             velec            = _mm256_sub_ps(_mm256_sub_ps(rinv21,sh_ewald),pmecorrV);
 700             velec            = _mm256_mul_ps(qq21,velec);
 701
 702             cutoff_mask      = _mm256_cmp_ps(rsq21,rcutoff2,_CMP_LT_OQ);
 703
 704             /* Update potential sum for this i atom from the interaction with this j atom. */
 705             velec            = _mm256_and_ps(velec,cutoff_mask);
 706             velecsum         = _mm256_add_ps(velecsum,velec);
 707
 708             fscal            = felec;
 709
 710             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 711
 712             /* Calculate temporary vectorial force */
 713             tx               = _mm256_mul_ps(fscal,dx21);
 714             ty               = _mm256_mul_ps(fscal,dy21);
 715             tz               = _mm256_mul_ps(fscal,dz21);
 716
 717             /* Update vectorial force */
 718             fix2             = _mm256_add_ps(fix2,tx);
 719             fiy2             = _mm256_add_ps(fiy2,ty);
 720             fiz2             = _mm256_add_ps(fiz2,tz);
 721
 722             fjx1             = _mm256_add_ps(fjx1,tx);
 723             fjy1             = _mm256_add_ps(fjy1,ty);
 724             fjz1             = _mm256_add_ps(fjz1,tz);
 725
 726             }
 727
 728             /**************************
 729              * CALCULATE INTERACTIONS *
 730              **************************/
 731
 732             if (gmx_mm256_any_lt(rsq22,rcutoff2))
 733             {
 734
 735             r22              = _mm256_mul_ps(rsq22,rinv22);
 736
 737             /* EWALD ELECTROSTATICS */
 738
 739             /* Analytical PME correction */
 740             zeta2            = _mm256_mul_ps(beta2,rsq22);
 741             rinv3            = _mm256_mul_ps(rinvsq22,rinv22);
 742             pmecorrF         = gmx_mm256_pmecorrF_ps(zeta2);
 743             felec            = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
 744             felec            = _mm256_mul_ps(qq22,felec);
 745             pmecorrV         = gmx_mm256_pmecorrV_ps(zeta2);
 746             pmecorrV         = _mm256_mul_ps(pmecorrV,beta);
 747             velec            = _mm256_sub_ps(_mm256_sub_ps(rinv22,sh_ewald),pmecorrV);
 748             velec            = _mm256_mul_ps(qq22,velec);
 749
 750             cutoff_mask      = _mm256_cmp_ps(rsq22,rcutoff2,_CMP_LT_OQ);
 751
 752             /* Update potential sum for this i atom from the interaction with this j atom. */
 753             velec            = _mm256_and_ps(velec,cutoff_mask);
 754             velecsum         = _mm256_add_ps(velecsum,velec);
 755
 756             fscal            = felec;
 757
 758             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 759
 760             /* Calculate temporary vectorial force */
 761             tx               = _mm256_mul_ps(fscal,dx22);
 762             ty               = _mm256_mul_ps(fscal,dy22);
 763             tz               = _mm256_mul_ps(fscal,dz22);
 764
 765             /* Update vectorial force */
 766             fix2             = _mm256_add_ps(fix2,tx);
 767             fiy2             = _mm256_add_ps(fiy2,ty);
 768             fiz2             = _mm256_add_ps(fiz2,tz);
 769
 770             fjx2             = _mm256_add_ps(fjx2,tx);
 771             fjy2             = _mm256_add_ps(fjy2,ty);
 772             fjz2             = _mm256_add_ps(fjz2,tz);
 773
 774             }
 775
 776             fjptrA             = f+j_coord_offsetA;
 777             fjptrB             = f+j_coord_offsetB;
 778             fjptrC             = f+j_coord_offsetC;
 779             fjptrD             = f+j_coord_offsetD;
 780             fjptrE             = f+j_coord_offsetE;
 781             fjptrF             = f+j_coord_offsetF;
 782             fjptrG             = f+j_coord_offsetG;
 783             fjptrH             = f+j_coord_offsetH;
 784
 785             gmx_mm256_decrement_3rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
 786                                                       fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
 787
 788             /* Inner loop uses 999 flops */
 789         }
 790
 791         if(jidx<j_index_end)
 792         {
 793
 794             /* Get j neighbor index, and coordinate index */
 795             jnrlistA         = jjnr[jidx];
 796             jnrlistB         = jjnr[jidx+1];
 797             jnrlistC         = jjnr[jidx+2];
 798             jnrlistD         = jjnr[jidx+3];
 799             jnrlistE         = jjnr[jidx+4];
 800             jnrlistF         = jjnr[jidx+5];
 801             jnrlistG         = jjnr[jidx+6];
 802             jnrlistH         = jjnr[jidx+7];
 803             /* Sign of each element will be negative for non-real atoms.
 804              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 805              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 806              */
 807             dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
 808                                             gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
 809
 810             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 811             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 812             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 813             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 814             jnrE       = (jnrlistE>=0) ? jnrlistE : 0;
 815             jnrF       = (jnrlistF>=0) ? jnrlistF : 0;
 816             jnrG       = (jnrlistG>=0) ? jnrlistG : 0;
 817             jnrH       = (jnrlistH>=0) ? jnrlistH : 0;
 818             j_coord_offsetA  = DIM*jnrA;
 819             j_coord_offsetB  = DIM*jnrB;
 820             j_coord_offsetC  = DIM*jnrC;
 821             j_coord_offsetD  = DIM*jnrD;
 822             j_coord_offsetE  = DIM*jnrE;
 823             j_coord_offsetF  = DIM*jnrF;
 824             j_coord_offsetG  = DIM*jnrG;
 825             j_coord_offsetH  = DIM*jnrH;
 826
 827             /* load j atom coordinates */
 828             gmx_mm256_load_3rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 829                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 830                                                  x+j_coord_offsetE,x+j_coord_offsetF,
 831                                                  x+j_coord_offsetG,x+j_coord_offsetH,
 832                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
 833
 834             /* Calculate displacement vector */
 835             dx00             = _mm256_sub_ps(ix0,jx0);
 836             dy00             = _mm256_sub_ps(iy0,jy0);
 837             dz00             = _mm256_sub_ps(iz0,jz0);
 838             dx01             = _mm256_sub_ps(ix0,jx1);
 839             dy01             = _mm256_sub_ps(iy0,jy1);
 840             dz01             = _mm256_sub_ps(iz0,jz1);
 841             dx02             = _mm256_sub_ps(ix0,jx2);
 842             dy02             = _mm256_sub_ps(iy0,jy2);
 843             dz02             = _mm256_sub_ps(iz0,jz2);
 844             dx10             = _mm256_sub_ps(ix1,jx0);
 845             dy10             = _mm256_sub_ps(iy1,jy0);
 846             dz10             = _mm256_sub_ps(iz1,jz0);
 847             dx11             = _mm256_sub_ps(ix1,jx1);
 848             dy11             = _mm256_sub_ps(iy1,jy1);
 849             dz11             = _mm256_sub_ps(iz1,jz1);
 850             dx12             = _mm256_sub_ps(ix1,jx2);
 851             dy12             = _mm256_sub_ps(iy1,jy2);
 852             dz12             = _mm256_sub_ps(iz1,jz2);
 853             dx20             = _mm256_sub_ps(ix2,jx0);
 854             dy20             = _mm256_sub_ps(iy2,jy0);
 855             dz20             = _mm256_sub_ps(iz2,jz0);
 856             dx21             = _mm256_sub_ps(ix2,jx1);
 857             dy21             = _mm256_sub_ps(iy2,jy1);
 858             dz21             = _mm256_sub_ps(iz2,jz1);
 859             dx22             = _mm256_sub_ps(ix2,jx2);
 860             dy22             = _mm256_sub_ps(iy2,jy2);
 861             dz22             = _mm256_sub_ps(iz2,jz2);
 862
 863             /* Calculate squared distance and things based on it */
 864             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
 865             rsq01            = gmx_mm256_calc_rsq_ps(dx01,dy01,dz01);
 866             rsq02            = gmx_mm256_calc_rsq_ps(dx02,dy02,dz02);
 867             rsq10            = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
 868             rsq11            = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
 869             rsq12            = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
 870             rsq20            = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
 871             rsq21            = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
 872             rsq22            = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
 873
 874             rinv00           = gmx_mm256_invsqrt_ps(rsq00);
 875             rinv01           = gmx_mm256_invsqrt_ps(rsq01);
 876             rinv02           = gmx_mm256_invsqrt_ps(rsq02);
 877             rinv10           = gmx_mm256_invsqrt_ps(rsq10);
 878             rinv11           = gmx_mm256_invsqrt_ps(rsq11);
 879             rinv12           = gmx_mm256_invsqrt_ps(rsq12);
 880             rinv20           = gmx_mm256_invsqrt_ps(rsq20);
 881             rinv21           = gmx_mm256_invsqrt_ps(rsq21);
 882             rinv22           = gmx_mm256_invsqrt_ps(rsq22);
 883
 884             rinvsq00         = _mm256_mul_ps(rinv00,rinv00);
 885             rinvsq01         = _mm256_mul_ps(rinv01,rinv01);
 886             rinvsq02         = _mm256_mul_ps(rinv02,rinv02);
 887             rinvsq10         = _mm256_mul_ps(rinv10,rinv10);
 888             rinvsq11         = _mm256_mul_ps(rinv11,rinv11);
 889             rinvsq12         = _mm256_mul_ps(rinv12,rinv12);
 890             rinvsq20         = _mm256_mul_ps(rinv20,rinv20);
 891             rinvsq21         = _mm256_mul_ps(rinv21,rinv21);
 892             rinvsq22         = _mm256_mul_ps(rinv22,rinv22);
 893
 894             fjx0             = _mm256_setzero_ps();
 895             fjy0             = _mm256_setzero_ps();
 896             fjz0             = _mm256_setzero_ps();
 897             fjx1             = _mm256_setzero_ps();
 898             fjy1             = _mm256_setzero_ps();
 899             fjz1             = _mm256_setzero_ps();
 900             fjx2             = _mm256_setzero_ps();
 901             fjy2             = _mm256_setzero_ps();
 902             fjz2             = _mm256_setzero_ps();
 903
 904             /**************************
 905              * CALCULATE INTERACTIONS *
 906              **************************/
 907
 908             if (gmx_mm256_any_lt(rsq00,rcutoff2))
 909             {
 910
 911             r00              = _mm256_mul_ps(rsq00,rinv00);
 912             r00              = _mm256_andnot_ps(dummy_mask,r00);
 913
 914             /* EWALD ELECTROSTATICS */
 915
 916             /* Analytical PME correction */
 917             zeta2            = _mm256_mul_ps(beta2,rsq00);
 918             rinv3            = _mm256_mul_ps(rinvsq00,rinv00);
 919             pmecorrF         = gmx_mm256_pmecorrF_ps(zeta2);
 920             felec            = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
 921             felec            = _mm256_mul_ps(qq00,felec);
 922             pmecorrV         = gmx_mm256_pmecorrV_ps(zeta2);
 923             pmecorrV         = _mm256_mul_ps(pmecorrV,beta);
 924             velec            = _mm256_sub_ps(_mm256_sub_ps(rinv00,sh_ewald),pmecorrV);
 925             velec            = _mm256_mul_ps(qq00,velec);
 926
 927             /* LENNARD-JONES DISPERSION/REPULSION */
 928
 929             rinvsix          = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 930             vvdw6            = _mm256_mul_ps(c6_00,rinvsix);
 931             vvdw12           = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
 932             vvdw             = _mm256_sub_ps(_mm256_mul_ps( _mm256_sub_ps(vvdw12 , _mm256_mul_ps(c12_00,_mm256_mul_ps(sh_vdw_invrcut6,sh_vdw_invrcut6))), one_twelfth) ,
 933                                           _mm256_mul_ps( _mm256_sub_ps(vvdw6,_mm256_mul_ps(c6_00,sh_vdw_invrcut6)),one_sixth));
 934             fvdw             = _mm256_mul_ps(_mm256_sub_ps(vvdw12,vvdw6),rinvsq00);
 935
 936             cutoff_mask      = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
 937
 938             /* Update potential sum for this i atom from the interaction with this j atom. */
 939             velec            = _mm256_and_ps(velec,cutoff_mask);
 940             velec            = _mm256_andnot_ps(dummy_mask,velec);
 941             velecsum         = _mm256_add_ps(velecsum,velec);
 942             vvdw             = _mm256_and_ps(vvdw,cutoff_mask);
 943             vvdw             = _mm256_andnot_ps(dummy_mask,vvdw);
 944             vvdwsum          = _mm256_add_ps(vvdwsum,vvdw);
 945
 946             fscal            = _mm256_add_ps(felec,fvdw);
 947
 948             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 949
 950             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 951
 952             /* Calculate temporary vectorial force */
 953             tx               = _mm256_mul_ps(fscal,dx00);
 954             ty               = _mm256_mul_ps(fscal,dy00);
 955             tz               = _mm256_mul_ps(fscal,dz00);
 956
 957             /* Update vectorial force */
 958             fix0             = _mm256_add_ps(fix0,tx);
 959             fiy0             = _mm256_add_ps(fiy0,ty);
 960             fiz0             = _mm256_add_ps(fiz0,tz);
 961
 962             fjx0             = _mm256_add_ps(fjx0,tx);
 963             fjy0             = _mm256_add_ps(fjy0,ty);
 964             fjz0             = _mm256_add_ps(fjz0,tz);
 965
 966             }
 967
 968             /**************************
 969              * CALCULATE INTERACTIONS *
 970              **************************/
 971
 972             if (gmx_mm256_any_lt(rsq01,rcutoff2))
 973             {
 974
 975             r01              = _mm256_mul_ps(rsq01,rinv01);
 976             r01              = _mm256_andnot_ps(dummy_mask,r01);
 977
 978             /* EWALD ELECTROSTATICS */
 979
 980             /* Analytical PME correction */
 981             zeta2            = _mm256_mul_ps(beta2,rsq01);
 982             rinv3            = _mm256_mul_ps(rinvsq01,rinv01);
 983             pmecorrF         = gmx_mm256_pmecorrF_ps(zeta2);
 984             felec            = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
 985             felec            = _mm256_mul_ps(qq01,felec);
 986             pmecorrV         = gmx_mm256_pmecorrV_ps(zeta2);
 987             pmecorrV         = _mm256_mul_ps(pmecorrV,beta);
 988             velec            = _mm256_sub_ps(_mm256_sub_ps(rinv01,sh_ewald),pmecorrV);
 989             velec            = _mm256_mul_ps(qq01,velec);
 990
 991             cutoff_mask      = _mm256_cmp_ps(rsq01,rcutoff2,_CMP_LT_OQ);
 992
 993             /* Update potential sum for this i atom from the interaction with this j atom. */
 994             velec            = _mm256_and_ps(velec,cutoff_mask);
 995             velec            = _mm256_andnot_ps(dummy_mask,velec);
 996             velecsum         = _mm256_add_ps(velecsum,velec);
 997
 998             fscal            = felec;
 999
1000             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1001
1002             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1003
1004             /* Calculate temporary vectorial force */
1005             tx               = _mm256_mul_ps(fscal,dx01);
1006             ty               = _mm256_mul_ps(fscal,dy01);
1007             tz               = _mm256_mul_ps(fscal,dz01);
1008
1009             /* Update vectorial force */
1010             fix0             = _mm256_add_ps(fix0,tx);
1011             fiy0             = _mm256_add_ps(fiy0,ty);
1012             fiz0             = _mm256_add_ps(fiz0,tz);
1013
1014             fjx1             = _mm256_add_ps(fjx1,tx);
1015             fjy1             = _mm256_add_ps(fjy1,ty);
1016             fjz1             = _mm256_add_ps(fjz1,tz);
1017
1018             }
1019
1020             /**************************
1021              * CALCULATE INTERACTIONS *
1022              **************************/
1023
1024             if (gmx_mm256_any_lt(rsq02,rcutoff2))
1025             {
1026
1027             r02              = _mm256_mul_ps(rsq02,rinv02);
1028             r02              = _mm256_andnot_ps(dummy_mask,r02);
1029
1030             /* EWALD ELECTROSTATICS */
1031
1032             /* Analytical PME correction */
1033             zeta2            = _mm256_mul_ps(beta2,rsq02);
1034             rinv3            = _mm256_mul_ps(rinvsq02,rinv02);
1035             pmecorrF         = gmx_mm256_pmecorrF_ps(zeta2);
1036             felec            = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1037             felec            = _mm256_mul_ps(qq02,felec);
1038             pmecorrV         = gmx_mm256_pmecorrV_ps(zeta2);
1039             pmecorrV         = _mm256_mul_ps(pmecorrV,beta);
1040             velec            = _mm256_sub_ps(_mm256_sub_ps(rinv02,sh_ewald),pmecorrV);
1041             velec            = _mm256_mul_ps(qq02,velec);
1042
1043             cutoff_mask      = _mm256_cmp_ps(rsq02,rcutoff2,_CMP_LT_OQ);
1044
1045             /* Update potential sum for this i atom from the interaction with this j atom. */
1046             velec            = _mm256_and_ps(velec,cutoff_mask);
1047             velec            = _mm256_andnot_ps(dummy_mask,velec);
1048             velecsum         = _mm256_add_ps(velecsum,velec);
1049
1050             fscal            = felec;
1051
1052             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1053
1054             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1055
1056             /* Calculate temporary vectorial force */
1057             tx               = _mm256_mul_ps(fscal,dx02);
1058             ty               = _mm256_mul_ps(fscal,dy02);
1059             tz               = _mm256_mul_ps(fscal,dz02);
1060
1061             /* Update vectorial force */
1062             fix0             = _mm256_add_ps(fix0,tx);
1063             fiy0             = _mm256_add_ps(fiy0,ty);
1064             fiz0             = _mm256_add_ps(fiz0,tz);
1065
1066             fjx2             = _mm256_add_ps(fjx2,tx);
1067             fjy2             = _mm256_add_ps(fjy2,ty);
1068             fjz2             = _mm256_add_ps(fjz2,tz);
1069
1070             }
1071
1072             /**************************
1073              * CALCULATE INTERACTIONS *
1074              **************************/
1075
1076             if (gmx_mm256_any_lt(rsq10,rcutoff2))
1077             {
1078
1079             r10              = _mm256_mul_ps(rsq10,rinv10);
1080             r10              = _mm256_andnot_ps(dummy_mask,r10);
1081
1082             /* EWALD ELECTROSTATICS */
1083
1084             /* Analytical PME correction */
1085             zeta2            = _mm256_mul_ps(beta2,rsq10);
1086             rinv3            = _mm256_mul_ps(rinvsq10,rinv10);
1087             pmecorrF         = gmx_mm256_pmecorrF_ps(zeta2);
1088             felec            = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1089             felec            = _mm256_mul_ps(qq10,felec);
1090             pmecorrV         = gmx_mm256_pmecorrV_ps(zeta2);
1091             pmecorrV         = _mm256_mul_ps(pmecorrV,beta);
1092             velec            = _mm256_sub_ps(_mm256_sub_ps(rinv10,sh_ewald),pmecorrV);
1093             velec            = _mm256_mul_ps(qq10,velec);
1094
1095             cutoff_mask      = _mm256_cmp_ps(rsq10,rcutoff2,_CMP_LT_OQ);
1096
1097             /* Update potential sum for this i atom from the interaction with this j atom. */
1098             velec            = _mm256_and_ps(velec,cutoff_mask);
1099             velec            = _mm256_andnot_ps(dummy_mask,velec);
1100             velecsum         = _mm256_add_ps(velecsum,velec);
1101
1102             fscal            = felec;
1103
1104             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1105
1106             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1107
1108             /* Calculate temporary vectorial force */
1109             tx               = _mm256_mul_ps(fscal,dx10);
1110             ty               = _mm256_mul_ps(fscal,dy10);
1111             tz               = _mm256_mul_ps(fscal,dz10);
1112
1113             /* Update vectorial force */
1114             fix1             = _mm256_add_ps(fix1,tx);
1115             fiy1             = _mm256_add_ps(fiy1,ty);
1116             fiz1             = _mm256_add_ps(fiz1,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
1124             /**************************
1125              * CALCULATE INTERACTIONS *
1126              **************************/
1127
1128             if (gmx_mm256_any_lt(rsq11,rcutoff2))
1129             {
1130
1131             r11              = _mm256_mul_ps(rsq11,rinv11);
1132             r11              = _mm256_andnot_ps(dummy_mask,r11);
1133
1134             /* EWALD ELECTROSTATICS */
1135
1136             /* Analytical PME correction */
1137             zeta2            = _mm256_mul_ps(beta2,rsq11);
1138             rinv3            = _mm256_mul_ps(rinvsq11,rinv11);
1139             pmecorrF         = gmx_mm256_pmecorrF_ps(zeta2);
1140             felec            = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1141             felec            = _mm256_mul_ps(qq11,felec);
1142             pmecorrV         = gmx_mm256_pmecorrV_ps(zeta2);
1143             pmecorrV         = _mm256_mul_ps(pmecorrV,beta);
1144             velec            = _mm256_sub_ps(_mm256_sub_ps(rinv11,sh_ewald),pmecorrV);
1145             velec            = _mm256_mul_ps(qq11,velec);
1146
1147             cutoff_mask      = _mm256_cmp_ps(rsq11,rcutoff2,_CMP_LT_OQ);
1148
1149             /* Update potential sum for this i atom from the interaction with this j atom. */
1150             velec            = _mm256_and_ps(velec,cutoff_mask);
1151             velec            = _mm256_andnot_ps(dummy_mask,velec);
1152             velecsum         = _mm256_add_ps(velecsum,velec);
1153
1154             fscal            = felec;
1155
1156             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1157
1158             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1159
1160             /* Calculate temporary vectorial force */
1161             tx               = _mm256_mul_ps(fscal,dx11);
1162             ty               = _mm256_mul_ps(fscal,dy11);
1163             tz               = _mm256_mul_ps(fscal,dz11);
1164
1165             /* Update vectorial force */
1166             fix1             = _mm256_add_ps(fix1,tx);
1167             fiy1             = _mm256_add_ps(fiy1,ty);
1168             fiz1             = _mm256_add_ps(fiz1,tz);
1169
1170             fjx1             = _mm256_add_ps(fjx1,tx);
1171             fjy1             = _mm256_add_ps(fjy1,ty);
1172             fjz1             = _mm256_add_ps(fjz1,tz);
1173
1174             }
1175
1176             /**************************
1177              * CALCULATE INTERACTIONS *
1178              **************************/
1179
1180             if (gmx_mm256_any_lt(rsq12,rcutoff2))
1181             {
1182
1183             r12              = _mm256_mul_ps(rsq12,rinv12);
1184             r12              = _mm256_andnot_ps(dummy_mask,r12);
1185
1186             /* EWALD ELECTROSTATICS */
1187
1188             /* Analytical PME correction */
1189             zeta2            = _mm256_mul_ps(beta2,rsq12);
1190             rinv3            = _mm256_mul_ps(rinvsq12,rinv12);
1191             pmecorrF         = gmx_mm256_pmecorrF_ps(zeta2);
1192             felec            = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1193             felec            = _mm256_mul_ps(qq12,felec);
1194             pmecorrV         = gmx_mm256_pmecorrV_ps(zeta2);
1195             pmecorrV         = _mm256_mul_ps(pmecorrV,beta);
1196             velec            = _mm256_sub_ps(_mm256_sub_ps(rinv12,sh_ewald),pmecorrV);
1197             velec            = _mm256_mul_ps(qq12,velec);
1198
1199             cutoff_mask      = _mm256_cmp_ps(rsq12,rcutoff2,_CMP_LT_OQ);
1200
1201             /* Update potential sum for this i atom from the interaction with this j atom. */
1202             velec            = _mm256_and_ps(velec,cutoff_mask);
1203             velec            = _mm256_andnot_ps(dummy_mask,velec);
1204             velecsum         = _mm256_add_ps(velecsum,velec);
1205
1206             fscal            = felec;
1207
1208             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1209
1210             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1211
1212             /* Calculate temporary vectorial force */
1213             tx               = _mm256_mul_ps(fscal,dx12);
1214             ty               = _mm256_mul_ps(fscal,dy12);
1215             tz               = _mm256_mul_ps(fscal,dz12);
1216
1217             /* Update vectorial force */
1218             fix1             = _mm256_add_ps(fix1,tx);
1219             fiy1             = _mm256_add_ps(fiy1,ty);
1220             fiz1             = _mm256_add_ps(fiz1,tz);
1221
1222             fjx2             = _mm256_add_ps(fjx2,tx);
1223             fjy2             = _mm256_add_ps(fjy2,ty);
1224             fjz2             = _mm256_add_ps(fjz2,tz);
1225
1226             }
1227
1228             /**************************
1229              * CALCULATE INTERACTIONS *
1230              **************************/
1231
1232             if (gmx_mm256_any_lt(rsq20,rcutoff2))
1233             {
1234
1235             r20              = _mm256_mul_ps(rsq20,rinv20);
1236             r20              = _mm256_andnot_ps(dummy_mask,r20);
1237
1238             /* EWALD ELECTROSTATICS */
1239
1240             /* Analytical PME correction */
1241             zeta2            = _mm256_mul_ps(beta2,rsq20);
1242             rinv3            = _mm256_mul_ps(rinvsq20,rinv20);
1243             pmecorrF         = gmx_mm256_pmecorrF_ps(zeta2);
1244             felec            = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1245             felec            = _mm256_mul_ps(qq20,felec);
1246             pmecorrV         = gmx_mm256_pmecorrV_ps(zeta2);
1247             pmecorrV         = _mm256_mul_ps(pmecorrV,beta);
1248             velec            = _mm256_sub_ps(_mm256_sub_ps(rinv20,sh_ewald),pmecorrV);
1249             velec            = _mm256_mul_ps(qq20,velec);
1250
1251             cutoff_mask      = _mm256_cmp_ps(rsq20,rcutoff2,_CMP_LT_OQ);
1252
1253             /* Update potential sum for this i atom from the interaction with this j atom. */
1254             velec            = _mm256_and_ps(velec,cutoff_mask);
1255             velec            = _mm256_andnot_ps(dummy_mask,velec);
1256             velecsum         = _mm256_add_ps(velecsum,velec);
1257
1258             fscal            = felec;
1259
1260             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1261
1262             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1263
1264             /* Calculate temporary vectorial force */
1265             tx               = _mm256_mul_ps(fscal,dx20);
1266             ty               = _mm256_mul_ps(fscal,dy20);
1267             tz               = _mm256_mul_ps(fscal,dz20);
1268
1269             /* Update vectorial force */
1270             fix2             = _mm256_add_ps(fix2,tx);
1271             fiy2             = _mm256_add_ps(fiy2,ty);
1272             fiz2             = _mm256_add_ps(fiz2,tz);
1273
1274             fjx0             = _mm256_add_ps(fjx0,tx);
1275             fjy0             = _mm256_add_ps(fjy0,ty);
1276             fjz0             = _mm256_add_ps(fjz0,tz);
1277
1278             }
1279
1280             /**************************
1281              * CALCULATE INTERACTIONS *
1282              **************************/
1283
1284             if (gmx_mm256_any_lt(rsq21,rcutoff2))
1285             {
1286
1287             r21              = _mm256_mul_ps(rsq21,rinv21);
1288             r21              = _mm256_andnot_ps(dummy_mask,r21);
1289
1290             /* EWALD ELECTROSTATICS */
1291
1292             /* Analytical PME correction */
1293             zeta2            = _mm256_mul_ps(beta2,rsq21);
1294             rinv3            = _mm256_mul_ps(rinvsq21,rinv21);
1295             pmecorrF         = gmx_mm256_pmecorrF_ps(zeta2);
1296             felec            = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1297             felec            = _mm256_mul_ps(qq21,felec);
1298             pmecorrV         = gmx_mm256_pmecorrV_ps(zeta2);
1299             pmecorrV         = _mm256_mul_ps(pmecorrV,beta);
1300             velec            = _mm256_sub_ps(_mm256_sub_ps(rinv21,sh_ewald),pmecorrV);
1301             velec            = _mm256_mul_ps(qq21,velec);
1302
1303             cutoff_mask      = _mm256_cmp_ps(rsq21,rcutoff2,_CMP_LT_OQ);
1304
1305             /* Update potential sum for this i atom from the interaction with this j atom. */
1306             velec            = _mm256_and_ps(velec,cutoff_mask);
1307             velec            = _mm256_andnot_ps(dummy_mask,velec);
1308             velecsum         = _mm256_add_ps(velecsum,velec);
1309
1310             fscal            = felec;
1311
1312             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1313
1314             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1315
1316             /* Calculate temporary vectorial force */
1317             tx               = _mm256_mul_ps(fscal,dx21);
1318             ty               = _mm256_mul_ps(fscal,dy21);
1319             tz               = _mm256_mul_ps(fscal,dz21);
1320
1321             /* Update vectorial force */
1322             fix2             = _mm256_add_ps(fix2,tx);
1323             fiy2             = _mm256_add_ps(fiy2,ty);
1324             fiz2             = _mm256_add_ps(fiz2,tz);
1325
1326             fjx1             = _mm256_add_ps(fjx1,tx);
1327             fjy1             = _mm256_add_ps(fjy1,ty);
1328             fjz1             = _mm256_add_ps(fjz1,tz);
1329
1330             }
1331
1332             /**************************
1333              * CALCULATE INTERACTIONS *
1334              **************************/
1335
1336             if (gmx_mm256_any_lt(rsq22,rcutoff2))
1337             {
1338
1339             r22              = _mm256_mul_ps(rsq22,rinv22);
1340             r22              = _mm256_andnot_ps(dummy_mask,r22);
1341
1342             /* EWALD ELECTROSTATICS */
1343
1344             /* Analytical PME correction */
1345             zeta2            = _mm256_mul_ps(beta2,rsq22);
1346             rinv3            = _mm256_mul_ps(rinvsq22,rinv22);
1347             pmecorrF         = gmx_mm256_pmecorrF_ps(zeta2);
1348             felec            = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1349             felec            = _mm256_mul_ps(qq22,felec);
1350             pmecorrV         = gmx_mm256_pmecorrV_ps(zeta2);
1351             pmecorrV         = _mm256_mul_ps(pmecorrV,beta);
1352             velec            = _mm256_sub_ps(_mm256_sub_ps(rinv22,sh_ewald),pmecorrV);
1353             velec            = _mm256_mul_ps(qq22,velec);
1354
1355             cutoff_mask      = _mm256_cmp_ps(rsq22,rcutoff2,_CMP_LT_OQ);
1356
1357             /* Update potential sum for this i atom from the interaction with this j atom. */
1358             velec            = _mm256_and_ps(velec,cutoff_mask);
1359             velec            = _mm256_andnot_ps(dummy_mask,velec);
1360             velecsum         = _mm256_add_ps(velecsum,velec);
1361
1362             fscal            = felec;
1363
1364             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1365
1366             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1367
1368             /* Calculate temporary vectorial force */
1369             tx               = _mm256_mul_ps(fscal,dx22);
1370             ty               = _mm256_mul_ps(fscal,dy22);
1371             tz               = _mm256_mul_ps(fscal,dz22);
1372
1373             /* Update vectorial force */
1374             fix2             = _mm256_add_ps(fix2,tx);
1375             fiy2             = _mm256_add_ps(fiy2,ty);
1376             fiz2             = _mm256_add_ps(fiz2,tz);
1377
1378             fjx2             = _mm256_add_ps(fjx2,tx);
1379             fjy2             = _mm256_add_ps(fjy2,ty);
1380             fjz2             = _mm256_add_ps(fjz2,tz);
1381
1382             }
1383
1384             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1385             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1386             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1387             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1388             fjptrE             = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
1389             fjptrF             = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
1390             fjptrG             = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
1391             fjptrH             = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
1392
1393             gmx_mm256_decrement_3rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
1394                                                       fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1395
1396             /* Inner loop uses 1008 flops */
1397         }
1398
1399         /* End of innermost loop */
1400
1401         gmx_mm256_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1402                                                  f+i_coord_offset,fshift+i_shift_offset);
1403
1404         ggid                        = gid[iidx];
1405         /* Update potential energies */
1406         gmx_mm256_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
1407         gmx_mm256_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
1408
1409         /* Increment number of inner iterations */
1410         inneriter                  += j_index_end - j_index_start;
1411
1412         /* Outer loop uses 20 flops */
1413     }
1414
1415     /* Increment number of outer iterations */
1416     outeriter        += nri;
1417
1418     /* Update outer/inner flops */
1419
1420     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*20 + inneriter*1008);
1421 }
1422 /*
1423  * Gromacs nonbonded kernel:   nb_kernel_ElecEwSh_VdwLJSh_GeomW3W3_F_avx_256_single
1424  * Electrostatics interaction: Ewald
1425  * VdW interaction:            LennardJones
1426  * Geometry:                   Water3-Water3
1427  * Calculate force/pot:        Force
1428  */
1429 void
1430 nb_kernel_ElecEwSh_VdwLJSh_GeomW3W3_F_avx_256_single
1431                     (t_nblist                    * gmx_restrict       nlist,
1432                      rvec                        * gmx_restrict          xx,
1433                      rvec                        * gmx_restrict          ff,
1434                      t_forcerec                  * gmx_restrict          fr,
1435                      t_mdatoms                   * gmx_restrict     mdatoms,
1436                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1437                      t_nrnb                      * gmx_restrict        nrnb)
1438 {
1439     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1440      * just 0 for non-waters.
1441      * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
1442      * jnr indices corresponding to data put in the four positions in the SIMD register.
1443      */
1444     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
1445     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1446     int              jnrA,jnrB,jnrC,jnrD;
1447     int              jnrE,jnrF,jnrG,jnrH;
1448     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1449     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
1450     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1451     int              j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
1452     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
1453     real             rcutoff_scalar;
1454     real             *shiftvec,*fshift,*x,*f;
1455     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
1456     real             scratch[4*DIM];
1457     __m256           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1458     real *           vdwioffsetptr0;
1459     __m256           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1460     real *           vdwioffsetptr1;
1461     __m256           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1462     real *           vdwioffsetptr2;
1463     __m256           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1464     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
1465     __m256           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1466     int              vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D,vdwjidx1E,vdwjidx1F,vdwjidx1G,vdwjidx1H;
1467     __m256           jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1468     int              vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D,vdwjidx2E,vdwjidx2F,vdwjidx2G,vdwjidx2H;
1469     __m256           jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1470     __m256           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1471     __m256           dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
1472     __m256           dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
1473     __m256           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
1474     __m256           dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1475     __m256           dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1476     __m256           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1477     __m256           dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1478     __m256           dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1479     __m256           velec,felec,velecsum,facel,crf,krf,krf2;
1480     real             *charge;
1481     int              nvdwtype;
1482     __m256           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1483     int              *vdwtype;
1484     real             *vdwparam;
1485     __m256           one_sixth   = _mm256_set1_ps(1.0/6.0);
1486     __m256           one_twelfth = _mm256_set1_ps(1.0/12.0);
1487     __m256i          ewitab;
1488     __m128i          ewitab_lo,ewitab_hi;
1489     __m256           ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
1490     __m256           beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
1491     real             *ewtab;
1492     __m256           dummy_mask,cutoff_mask;
1493     __m256           signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
1494     __m256           one     = _mm256_set1_ps(1.0);
1495     __m256           two     = _mm256_set1_ps(2.0);
1496     x                = xx[0];
1497     f                = ff[0];
1498
1499     nri              = nlist->nri;
1500     iinr             = nlist->iinr;
1501     jindex           = nlist->jindex;
1502     jjnr             = nlist->jjnr;
1503     shiftidx         = nlist->shift;
1504     gid              = nlist->gid;
1505     shiftvec         = fr->shift_vec[0];
1506     fshift           = fr->fshift[0];
1507     facel            = _mm256_set1_ps(fr->epsfac);
1508     charge           = mdatoms->chargeA;
1509     nvdwtype         = fr->ntype;
1510     vdwparam         = fr->nbfp;
1511     vdwtype          = mdatoms->typeA;
1512
1513     sh_ewald         = _mm256_set1_ps(fr->ic->sh_ewald);
1514     beta             = _mm256_set1_ps(fr->ic->ewaldcoeff);
1515     beta2            = _mm256_mul_ps(beta,beta);
1516     beta3            = _mm256_mul_ps(beta,beta2);
1517
1518     ewtab            = fr->ic->tabq_coul_F;
1519     ewtabscale       = _mm256_set1_ps(fr->ic->tabq_scale);
1520     ewtabhalfspace   = _mm256_set1_ps(0.5/fr->ic->tabq_scale);
1521
1522     /* Setup water-specific parameters */
1523     inr              = nlist->iinr[0];
1524     iq0              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
1525     iq1              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
1526     iq2              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
1527     vdwioffsetptr0   = vdwparam+2*nvdwtype*vdwtype[inr+0];
1528
1529     jq0              = _mm256_set1_ps(charge[inr+0]);
1530     jq1              = _mm256_set1_ps(charge[inr+1]);
1531     jq2              = _mm256_set1_ps(charge[inr+2]);
1532     vdwjidx0A        = 2*vdwtype[inr+0];
1533     qq00             = _mm256_mul_ps(iq0,jq0);
1534     c6_00            = _mm256_set1_ps(vdwioffsetptr0[vdwjidx0A]);
1535     c12_00           = _mm256_set1_ps(vdwioffsetptr0[vdwjidx0A+1]);
1536     qq01             = _mm256_mul_ps(iq0,jq1);
1537     qq02             = _mm256_mul_ps(iq0,jq2);
1538     qq10             = _mm256_mul_ps(iq1,jq0);
1539     qq11             = _mm256_mul_ps(iq1,jq1);
1540     qq12             = _mm256_mul_ps(iq1,jq2);
1541     qq20             = _mm256_mul_ps(iq2,jq0);
1542     qq21             = _mm256_mul_ps(iq2,jq1);
1543     qq22             = _mm256_mul_ps(iq2,jq2);
1544
1545     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1546     rcutoff_scalar   = fr->rcoulomb;
1547     rcutoff          = _mm256_set1_ps(rcutoff_scalar);
1548     rcutoff2         = _mm256_mul_ps(rcutoff,rcutoff);
1549
1550     sh_vdw_invrcut6  = _mm256_set1_ps(fr->ic->sh_invrc6);
1551     rvdw             = _mm256_set1_ps(fr->rvdw);
1552
1553     /* Avoid stupid compiler warnings */
1554     jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
1555     j_coord_offsetA = 0;
1556     j_coord_offsetB = 0;
1557     j_coord_offsetC = 0;
1558     j_coord_offsetD = 0;
1559     j_coord_offsetE = 0;
1560     j_coord_offsetF = 0;
1561     j_coord_offsetG = 0;
1562     j_coord_offsetH = 0;
1563
1564     outeriter        = 0;
1565     inneriter        = 0;
1566
1567     for(iidx=0;iidx<4*DIM;iidx++)
1568     {
1569         scratch[iidx] = 0.0;
1570     }
1571
1572     /* Start outer loop over neighborlists */
1573     for(iidx=0; iidx<nri; iidx++)
1574     {
1575         /* Load shift vector for this list */
1576         i_shift_offset   = DIM*shiftidx[iidx];
1577
1578         /* Load limits for loop over neighbors */
1579         j_index_start    = jindex[iidx];
1580         j_index_end      = jindex[iidx+1];
1581
1582         /* Get outer coordinate index */
1583         inr              = iinr[iidx];
1584         i_coord_offset   = DIM*inr;
1585
1586         /* Load i particle coords and add shift vector */
1587         gmx_mm256_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1588                                                     &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1589
1590         fix0             = _mm256_setzero_ps();
1591         fiy0             = _mm256_setzero_ps();
1592         fiz0             = _mm256_setzero_ps();
1593         fix1             = _mm256_setzero_ps();
1594         fiy1             = _mm256_setzero_ps();
1595         fiz1             = _mm256_setzero_ps();
1596         fix2             = _mm256_setzero_ps();
1597         fiy2             = _mm256_setzero_ps();
1598         fiz2             = _mm256_setzero_ps();
1599
1600         /* Start inner kernel loop */
1601         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
1602         {
1603
1604             /* Get j neighbor index, and coordinate index */
1605             jnrA             = jjnr[jidx];
1606             jnrB             = jjnr[jidx+1];
1607             jnrC             = jjnr[jidx+2];
1608             jnrD             = jjnr[jidx+3];
1609             jnrE             = jjnr[jidx+4];
1610             jnrF             = jjnr[jidx+5];
1611             jnrG             = jjnr[jidx+6];
1612             jnrH             = jjnr[jidx+7];
1613             j_coord_offsetA  = DIM*jnrA;
1614             j_coord_offsetB  = DIM*jnrB;
1615             j_coord_offsetC  = DIM*jnrC;
1616             j_coord_offsetD  = DIM*jnrD;
1617             j_coord_offsetE  = DIM*jnrE;
1618             j_coord_offsetF  = DIM*jnrF;
1619             j_coord_offsetG  = DIM*jnrG;
1620             j_coord_offsetH  = DIM*jnrH;
1621
1622             /* load j atom coordinates */
1623             gmx_mm256_load_3rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1624                                                  x+j_coord_offsetC,x+j_coord_offsetD,
1625                                                  x+j_coord_offsetE,x+j_coord_offsetF,
1626                                                  x+j_coord_offsetG,x+j_coord_offsetH,
1627                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1628
1629             /* Calculate displacement vector */
1630             dx00             = _mm256_sub_ps(ix0,jx0);
1631             dy00             = _mm256_sub_ps(iy0,jy0);
1632             dz00             = _mm256_sub_ps(iz0,jz0);
1633             dx01             = _mm256_sub_ps(ix0,jx1);
1634             dy01             = _mm256_sub_ps(iy0,jy1);
1635             dz01             = _mm256_sub_ps(iz0,jz1);
1636             dx02             = _mm256_sub_ps(ix0,jx2);
1637             dy02             = _mm256_sub_ps(iy0,jy2);
1638             dz02             = _mm256_sub_ps(iz0,jz2);
1639             dx10             = _mm256_sub_ps(ix1,jx0);
1640             dy10             = _mm256_sub_ps(iy1,jy0);
1641             dz10             = _mm256_sub_ps(iz1,jz0);
1642             dx11             = _mm256_sub_ps(ix1,jx1);
1643             dy11             = _mm256_sub_ps(iy1,jy1);
1644             dz11             = _mm256_sub_ps(iz1,jz1);
1645             dx12             = _mm256_sub_ps(ix1,jx2);
1646             dy12             = _mm256_sub_ps(iy1,jy2);
1647             dz12             = _mm256_sub_ps(iz1,jz2);
1648             dx20             = _mm256_sub_ps(ix2,jx0);
1649             dy20             = _mm256_sub_ps(iy2,jy0);
1650             dz20             = _mm256_sub_ps(iz2,jz0);
1651             dx21             = _mm256_sub_ps(ix2,jx1);
1652             dy21             = _mm256_sub_ps(iy2,jy1);
1653             dz21             = _mm256_sub_ps(iz2,jz1);
1654             dx22             = _mm256_sub_ps(ix2,jx2);
1655             dy22             = _mm256_sub_ps(iy2,jy2);
1656             dz22             = _mm256_sub_ps(iz2,jz2);
1657
1658             /* Calculate squared distance and things based on it */
1659             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
1660             rsq01            = gmx_mm256_calc_rsq_ps(dx01,dy01,dz01);
1661             rsq02            = gmx_mm256_calc_rsq_ps(dx02,dy02,dz02);
1662             rsq10            = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
1663             rsq11            = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
1664             rsq12            = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
1665             rsq20            = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
1666             rsq21            = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
1667             rsq22            = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
1668
1669             rinv00           = gmx_mm256_invsqrt_ps(rsq00);
1670             rinv01           = gmx_mm256_invsqrt_ps(rsq01);
1671             rinv02           = gmx_mm256_invsqrt_ps(rsq02);
1672             rinv10           = gmx_mm256_invsqrt_ps(rsq10);
1673             rinv11           = gmx_mm256_invsqrt_ps(rsq11);
1674             rinv12           = gmx_mm256_invsqrt_ps(rsq12);
1675             rinv20           = gmx_mm256_invsqrt_ps(rsq20);
1676             rinv21           = gmx_mm256_invsqrt_ps(rsq21);
1677             rinv22           = gmx_mm256_invsqrt_ps(rsq22);
1678
1679             rinvsq00         = _mm256_mul_ps(rinv00,rinv00);
1680             rinvsq01         = _mm256_mul_ps(rinv01,rinv01);
1681             rinvsq02         = _mm256_mul_ps(rinv02,rinv02);
1682             rinvsq10         = _mm256_mul_ps(rinv10,rinv10);
1683             rinvsq11         = _mm256_mul_ps(rinv11,rinv11);
1684             rinvsq12         = _mm256_mul_ps(rinv12,rinv12);
1685             rinvsq20         = _mm256_mul_ps(rinv20,rinv20);
1686             rinvsq21         = _mm256_mul_ps(rinv21,rinv21);
1687             rinvsq22         = _mm256_mul_ps(rinv22,rinv22);
1688
1689             fjx0             = _mm256_setzero_ps();
1690             fjy0             = _mm256_setzero_ps();
1691             fjz0             = _mm256_setzero_ps();
1692             fjx1             = _mm256_setzero_ps();
1693             fjy1             = _mm256_setzero_ps();
1694             fjz1             = _mm256_setzero_ps();
1695             fjx2             = _mm256_setzero_ps();
1696             fjy2             = _mm256_setzero_ps();
1697             fjz2             = _mm256_setzero_ps();
1698
1699             /**************************
1700              * CALCULATE INTERACTIONS *
1701              **************************/
1702
1703             if (gmx_mm256_any_lt(rsq00,rcutoff2))
1704             {
1705
1706             r00              = _mm256_mul_ps(rsq00,rinv00);
1707
1708             /* EWALD ELECTROSTATICS */
1709
1710             /* Analytical PME correction */
1711             zeta2            = _mm256_mul_ps(beta2,rsq00);
1712             rinv3            = _mm256_mul_ps(rinvsq00,rinv00);
1713             pmecorrF         = gmx_mm256_pmecorrF_ps(zeta2);
1714             felec            = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1715             felec            = _mm256_mul_ps(qq00,felec);
1716
1717             /* LENNARD-JONES DISPERSION/REPULSION */
1718
1719             rinvsix          = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1720             fvdw             = _mm256_mul_ps(_mm256_sub_ps(_mm256_mul_ps(c12_00,rinvsix),c6_00),_mm256_mul_ps(rinvsix,rinvsq00));
1721
1722             cutoff_mask      = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
1723
1724             fscal            = _mm256_add_ps(felec,fvdw);
1725
1726             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1727
1728             /* Calculate temporary vectorial force */
1729             tx               = _mm256_mul_ps(fscal,dx00);
1730             ty               = _mm256_mul_ps(fscal,dy00);
1731             tz               = _mm256_mul_ps(fscal,dz00);
1732
1733             /* Update vectorial force */
1734             fix0             = _mm256_add_ps(fix0,tx);
1735             fiy0             = _mm256_add_ps(fiy0,ty);
1736             fiz0             = _mm256_add_ps(fiz0,tz);
1737
1738             fjx0             = _mm256_add_ps(fjx0,tx);
1739             fjy0             = _mm256_add_ps(fjy0,ty);
1740             fjz0             = _mm256_add_ps(fjz0,tz);
1741
1742             }
1743
1744             /**************************
1745              * CALCULATE INTERACTIONS *
1746              **************************/
1747
1748             if (gmx_mm256_any_lt(rsq01,rcutoff2))
1749             {
1750
1751             r01              = _mm256_mul_ps(rsq01,rinv01);
1752
1753             /* EWALD ELECTROSTATICS */
1754
1755             /* Analytical PME correction */
1756             zeta2            = _mm256_mul_ps(beta2,rsq01);
1757             rinv3            = _mm256_mul_ps(rinvsq01,rinv01);
1758             pmecorrF         = gmx_mm256_pmecorrF_ps(zeta2);
1759             felec            = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1760             felec            = _mm256_mul_ps(qq01,felec);
1761
1762             cutoff_mask      = _mm256_cmp_ps(rsq01,rcutoff2,_CMP_LT_OQ);
1763
1764             fscal            = felec;
1765
1766             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1767
1768             /* Calculate temporary vectorial force */
1769             tx               = _mm256_mul_ps(fscal,dx01);
1770             ty               = _mm256_mul_ps(fscal,dy01);
1771             tz               = _mm256_mul_ps(fscal,dz01);
1772
1773             /* Update vectorial force */
1774             fix0             = _mm256_add_ps(fix0,tx);
1775             fiy0             = _mm256_add_ps(fiy0,ty);
1776             fiz0             = _mm256_add_ps(fiz0,tz);
1777
1778             fjx1             = _mm256_add_ps(fjx1,tx);
1779             fjy1             = _mm256_add_ps(fjy1,ty);
1780             fjz1             = _mm256_add_ps(fjz1,tz);
1781
1782             }
1783
1784             /**************************
1785              * CALCULATE INTERACTIONS *
1786              **************************/
1787
1788             if (gmx_mm256_any_lt(rsq02,rcutoff2))
1789             {
1790
1791             r02              = _mm256_mul_ps(rsq02,rinv02);
1792
1793             /* EWALD ELECTROSTATICS */
1794
1795             /* Analytical PME correction */
1796             zeta2            = _mm256_mul_ps(beta2,rsq02);
1797             rinv3            = _mm256_mul_ps(rinvsq02,rinv02);
1798             pmecorrF         = gmx_mm256_pmecorrF_ps(zeta2);
1799             felec            = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1800             felec            = _mm256_mul_ps(qq02,felec);
1801
1802             cutoff_mask      = _mm256_cmp_ps(rsq02,rcutoff2,_CMP_LT_OQ);
1803
1804             fscal            = felec;
1805
1806             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1807
1808             /* Calculate temporary vectorial force */
1809             tx               = _mm256_mul_ps(fscal,dx02);
1810             ty               = _mm256_mul_ps(fscal,dy02);
1811             tz               = _mm256_mul_ps(fscal,dz02);
1812
1813             /* Update vectorial force */
1814             fix0             = _mm256_add_ps(fix0,tx);
1815             fiy0             = _mm256_add_ps(fiy0,ty);
1816             fiz0             = _mm256_add_ps(fiz0,tz);
1817
1818             fjx2             = _mm256_add_ps(fjx2,tx);
1819             fjy2             = _mm256_add_ps(fjy2,ty);
1820             fjz2             = _mm256_add_ps(fjz2,tz);
1821
1822             }
1823
1824             /**************************
1825              * CALCULATE INTERACTIONS *
1826              **************************/
1827
1828             if (gmx_mm256_any_lt(rsq10,rcutoff2))
1829             {
1830
1831             r10              = _mm256_mul_ps(rsq10,rinv10);
1832
1833             /* EWALD ELECTROSTATICS */
1834
1835             /* Analytical PME correction */
1836             zeta2            = _mm256_mul_ps(beta2,rsq10);
1837             rinv3            = _mm256_mul_ps(rinvsq10,rinv10);
1838             pmecorrF         = gmx_mm256_pmecorrF_ps(zeta2);
1839             felec            = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1840             felec            = _mm256_mul_ps(qq10,felec);
1841
1842             cutoff_mask      = _mm256_cmp_ps(rsq10,rcutoff2,_CMP_LT_OQ);
1843
1844             fscal            = felec;
1845
1846             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1847
1848             /* Calculate temporary vectorial force */
1849             tx               = _mm256_mul_ps(fscal,dx10);
1850             ty               = _mm256_mul_ps(fscal,dy10);
1851             tz               = _mm256_mul_ps(fscal,dz10);
1852
1853             /* Update vectorial force */
1854             fix1             = _mm256_add_ps(fix1,tx);
1855             fiy1             = _mm256_add_ps(fiy1,ty);
1856             fiz1             = _mm256_add_ps(fiz1,tz);
1857
1858             fjx0             = _mm256_add_ps(fjx0,tx);
1859             fjy0             = _mm256_add_ps(fjy0,ty);
1860             fjz0             = _mm256_add_ps(fjz0,tz);
1861
1862             }
1863
1864             /**************************
1865              * CALCULATE INTERACTIONS *
1866              **************************/
1867
1868             if (gmx_mm256_any_lt(rsq11,rcutoff2))
1869             {
1870
1871             r11              = _mm256_mul_ps(rsq11,rinv11);
1872
1873             /* EWALD ELECTROSTATICS */
1874
1875             /* Analytical PME correction */
1876             zeta2            = _mm256_mul_ps(beta2,rsq11);
1877             rinv3            = _mm256_mul_ps(rinvsq11,rinv11);
1878             pmecorrF         = gmx_mm256_pmecorrF_ps(zeta2);
1879             felec            = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1880             felec            = _mm256_mul_ps(qq11,felec);
1881
1882             cutoff_mask      = _mm256_cmp_ps(rsq11,rcutoff2,_CMP_LT_OQ);
1883
1884             fscal            = felec;
1885
1886             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1887
1888             /* Calculate temporary vectorial force */
1889             tx               = _mm256_mul_ps(fscal,dx11);
1890             ty               = _mm256_mul_ps(fscal,dy11);
1891             tz               = _mm256_mul_ps(fscal,dz11);
1892
1893             /* Update vectorial force */
1894             fix1             = _mm256_add_ps(fix1,tx);
1895             fiy1             = _mm256_add_ps(fiy1,ty);
1896             fiz1             = _mm256_add_ps(fiz1,tz);
1897
1898             fjx1             = _mm256_add_ps(fjx1,tx);
1899             fjy1             = _mm256_add_ps(fjy1,ty);
1900             fjz1             = _mm256_add_ps(fjz1,tz);
1901
1902             }
1903
1904             /**************************
1905              * CALCULATE INTERACTIONS *
1906              **************************/
1907
1908             if (gmx_mm256_any_lt(rsq12,rcutoff2))
1909             {
1910
1911             r12              = _mm256_mul_ps(rsq12,rinv12);
1912
1913             /* EWALD ELECTROSTATICS */
1914
1915             /* Analytical PME correction */
1916             zeta2            = _mm256_mul_ps(beta2,rsq12);
1917             rinv3            = _mm256_mul_ps(rinvsq12,rinv12);
1918             pmecorrF         = gmx_mm256_pmecorrF_ps(zeta2);
1919             felec            = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1920             felec            = _mm256_mul_ps(qq12,felec);
1921
1922             cutoff_mask      = _mm256_cmp_ps(rsq12,rcutoff2,_CMP_LT_OQ);
1923
1924             fscal            = felec;
1925
1926             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1927
1928             /* Calculate temporary vectorial force */
1929             tx               = _mm256_mul_ps(fscal,dx12);
1930             ty               = _mm256_mul_ps(fscal,dy12);
1931             tz               = _mm256_mul_ps(fscal,dz12);
1932
1933             /* Update vectorial force */
1934             fix1             = _mm256_add_ps(fix1,tx);
1935             fiy1             = _mm256_add_ps(fiy1,ty);
1936             fiz1             = _mm256_add_ps(fiz1,tz);
1937
1938             fjx2             = _mm256_add_ps(fjx2,tx);
1939             fjy2             = _mm256_add_ps(fjy2,ty);
1940             fjz2             = _mm256_add_ps(fjz2,tz);
1941
1942             }
1943
1944             /**************************
1945              * CALCULATE INTERACTIONS *
1946              **************************/
1947
1948             if (gmx_mm256_any_lt(rsq20,rcutoff2))
1949             {
1950
1951             r20              = _mm256_mul_ps(rsq20,rinv20);
1952
1953             /* EWALD ELECTROSTATICS */
1954
1955             /* Analytical PME correction */
1956             zeta2            = _mm256_mul_ps(beta2,rsq20);
1957             rinv3            = _mm256_mul_ps(rinvsq20,rinv20);
1958             pmecorrF         = gmx_mm256_pmecorrF_ps(zeta2);
1959             felec            = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1960             felec            = _mm256_mul_ps(qq20,felec);
1961
1962             cutoff_mask      = _mm256_cmp_ps(rsq20,rcutoff2,_CMP_LT_OQ);
1963
1964             fscal            = felec;
1965
1966             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1967
1968             /* Calculate temporary vectorial force */
1969             tx               = _mm256_mul_ps(fscal,dx20);
1970             ty               = _mm256_mul_ps(fscal,dy20);
1971             tz               = _mm256_mul_ps(fscal,dz20);
1972
1973             /* Update vectorial force */
1974             fix2             = _mm256_add_ps(fix2,tx);
1975             fiy2             = _mm256_add_ps(fiy2,ty);
1976             fiz2             = _mm256_add_ps(fiz2,tz);
1977
1978             fjx0             = _mm256_add_ps(fjx0,tx);
1979             fjy0             = _mm256_add_ps(fjy0,ty);
1980             fjz0             = _mm256_add_ps(fjz0,tz);
1981
1982             }
1983
1984             /**************************
1985              * CALCULATE INTERACTIONS *
1986              **************************/
1987
1988             if (gmx_mm256_any_lt(rsq21,rcutoff2))
1989             {
1990
1991             r21              = _mm256_mul_ps(rsq21,rinv21);
1992
1993             /* EWALD ELECTROSTATICS */
1994
1995             /* Analytical PME correction */
1996             zeta2            = _mm256_mul_ps(beta2,rsq21);
1997             rinv3            = _mm256_mul_ps(rinvsq21,rinv21);
1998             pmecorrF         = gmx_mm256_pmecorrF_ps(zeta2);
1999             felec            = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
2000             felec            = _mm256_mul_ps(qq21,felec);
2001
2002             cutoff_mask      = _mm256_cmp_ps(rsq21,rcutoff2,_CMP_LT_OQ);
2003
2004             fscal            = felec;
2005
2006             fscal            = _mm256_and_ps(fscal,cutoff_mask);
2007
2008             /* Calculate temporary vectorial force */
2009             tx               = _mm256_mul_ps(fscal,dx21);
2010             ty               = _mm256_mul_ps(fscal,dy21);
2011             tz               = _mm256_mul_ps(fscal,dz21);
2012
2013             /* Update vectorial force */
2014             fix2             = _mm256_add_ps(fix2,tx);
2015             fiy2             = _mm256_add_ps(fiy2,ty);
2016             fiz2             = _mm256_add_ps(fiz2,tz);
2017
2018             fjx1             = _mm256_add_ps(fjx1,tx);
2019             fjy1             = _mm256_add_ps(fjy1,ty);
2020             fjz1             = _mm256_add_ps(fjz1,tz);
2021
2022             }
2023
2024             /**************************
2025              * CALCULATE INTERACTIONS *
2026              **************************/
2027
2028             if (gmx_mm256_any_lt(rsq22,rcutoff2))
2029             {
2030
2031             r22              = _mm256_mul_ps(rsq22,rinv22);
2032
2033             /* EWALD ELECTROSTATICS */
2034
2035             /* Analytical PME correction */
2036             zeta2            = _mm256_mul_ps(beta2,rsq22);
2037             rinv3            = _mm256_mul_ps(rinvsq22,rinv22);
2038             pmecorrF         = gmx_mm256_pmecorrF_ps(zeta2);
2039             felec            = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
2040             felec            = _mm256_mul_ps(qq22,felec);
2041
2042             cutoff_mask      = _mm256_cmp_ps(rsq22,rcutoff2,_CMP_LT_OQ);
2043
2044             fscal            = felec;
2045
2046             fscal            = _mm256_and_ps(fscal,cutoff_mask);
2047
2048             /* Calculate temporary vectorial force */
2049             tx               = _mm256_mul_ps(fscal,dx22);
2050             ty               = _mm256_mul_ps(fscal,dy22);
2051             tz               = _mm256_mul_ps(fscal,dz22);
2052
2053             /* Update vectorial force */
2054             fix2             = _mm256_add_ps(fix2,tx);
2055             fiy2             = _mm256_add_ps(fiy2,ty);
2056             fiz2             = _mm256_add_ps(fiz2,tz);
2057
2058             fjx2             = _mm256_add_ps(fjx2,tx);
2059             fjy2             = _mm256_add_ps(fjy2,ty);
2060             fjz2             = _mm256_add_ps(fjz2,tz);
2061
2062             }
2063
2064             fjptrA             = f+j_coord_offsetA;
2065             fjptrB             = f+j_coord_offsetB;
2066             fjptrC             = f+j_coord_offsetC;
2067             fjptrD             = f+j_coord_offsetD;
2068             fjptrE             = f+j_coord_offsetE;
2069             fjptrF             = f+j_coord_offsetF;
2070             fjptrG             = f+j_coord_offsetG;
2071             fjptrH             = f+j_coord_offsetH;
2072
2073             gmx_mm256_decrement_3rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
2074                                                       fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
2075
2076             /* Inner loop uses 538 flops */
2077         }
2078
2079         if(jidx<j_index_end)
2080         {
2081
2082             /* Get j neighbor index, and coordinate index */
2083             jnrlistA         = jjnr[jidx];
2084             jnrlistB         = jjnr[jidx+1];
2085             jnrlistC         = jjnr[jidx+2];
2086             jnrlistD         = jjnr[jidx+3];
2087             jnrlistE         = jjnr[jidx+4];
2088             jnrlistF         = jjnr[jidx+5];
2089             jnrlistG         = jjnr[jidx+6];
2090             jnrlistH         = jjnr[jidx+7];
2091             /* Sign of each element will be negative for non-real atoms.
2092              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
2093              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
2094              */
2095             dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
2096                                             gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
2097
2098             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
2099             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
2100             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
2101             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
2102             jnrE       = (jnrlistE>=0) ? jnrlistE : 0;
2103             jnrF       = (jnrlistF>=0) ? jnrlistF : 0;
2104             jnrG       = (jnrlistG>=0) ? jnrlistG : 0;
2105             jnrH       = (jnrlistH>=0) ? jnrlistH : 0;
2106             j_coord_offsetA  = DIM*jnrA;
2107             j_coord_offsetB  = DIM*jnrB;
2108             j_coord_offsetC  = DIM*jnrC;
2109             j_coord_offsetD  = DIM*jnrD;
2110             j_coord_offsetE  = DIM*jnrE;
2111             j_coord_offsetF  = DIM*jnrF;
2112             j_coord_offsetG  = DIM*jnrG;
2113             j_coord_offsetH  = DIM*jnrH;
2114
2115             /* load j atom coordinates */
2116             gmx_mm256_load_3rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
2117                                                  x+j_coord_offsetC,x+j_coord_offsetD,
2118                                                  x+j_coord_offsetE,x+j_coord_offsetF,
2119                                                  x+j_coord_offsetG,x+j_coord_offsetH,
2120                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
2121
2122             /* Calculate displacement vector */
2123             dx00             = _mm256_sub_ps(ix0,jx0);
2124             dy00             = _mm256_sub_ps(iy0,jy0);
2125             dz00             = _mm256_sub_ps(iz0,jz0);
2126             dx01             = _mm256_sub_ps(ix0,jx1);
2127             dy01             = _mm256_sub_ps(iy0,jy1);
2128             dz01             = _mm256_sub_ps(iz0,jz1);
2129             dx02             = _mm256_sub_ps(ix0,jx2);
2130             dy02             = _mm256_sub_ps(iy0,jy2);
2131             dz02             = _mm256_sub_ps(iz0,jz2);
2132             dx10             = _mm256_sub_ps(ix1,jx0);
2133             dy10             = _mm256_sub_ps(iy1,jy0);
2134             dz10             = _mm256_sub_ps(iz1,jz0);
2135             dx11             = _mm256_sub_ps(ix1,jx1);
2136             dy11             = _mm256_sub_ps(iy1,jy1);
2137             dz11             = _mm256_sub_ps(iz1,jz1);
2138             dx12             = _mm256_sub_ps(ix1,jx2);
2139             dy12             = _mm256_sub_ps(iy1,jy2);
2140             dz12             = _mm256_sub_ps(iz1,jz2);
2141             dx20             = _mm256_sub_ps(ix2,jx0);
2142             dy20             = _mm256_sub_ps(iy2,jy0);
2143             dz20             = _mm256_sub_ps(iz2,jz0);
2144             dx21             = _mm256_sub_ps(ix2,jx1);
2145             dy21             = _mm256_sub_ps(iy2,jy1);
2146             dz21             = _mm256_sub_ps(iz2,jz1);
2147             dx22             = _mm256_sub_ps(ix2,jx2);
2148             dy22             = _mm256_sub_ps(iy2,jy2);
2149             dz22             = _mm256_sub_ps(iz2,jz2);
2150
2151             /* Calculate squared distance and things based on it */
2152             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
2153             rsq01            = gmx_mm256_calc_rsq_ps(dx01,dy01,dz01);
2154             rsq02            = gmx_mm256_calc_rsq_ps(dx02,dy02,dz02);
2155             rsq10            = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
2156             rsq11            = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
2157             rsq12            = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
2158             rsq20            = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
2159             rsq21            = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
2160             rsq22            = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
2161
2162             rinv00           = gmx_mm256_invsqrt_ps(rsq00);
2163             rinv01           = gmx_mm256_invsqrt_ps(rsq01);
2164             rinv02           = gmx_mm256_invsqrt_ps(rsq02);
2165             rinv10           = gmx_mm256_invsqrt_ps(rsq10);
2166             rinv11           = gmx_mm256_invsqrt_ps(rsq11);
2167             rinv12           = gmx_mm256_invsqrt_ps(rsq12);
2168             rinv20           = gmx_mm256_invsqrt_ps(rsq20);
2169             rinv21           = gmx_mm256_invsqrt_ps(rsq21);
2170             rinv22           = gmx_mm256_invsqrt_ps(rsq22);
2171
2172             rinvsq00         = _mm256_mul_ps(rinv00,rinv00);
2173             rinvsq01         = _mm256_mul_ps(rinv01,rinv01);
2174             rinvsq02         = _mm256_mul_ps(rinv02,rinv02);
2175             rinvsq10         = _mm256_mul_ps(rinv10,rinv10);
2176             rinvsq11         = _mm256_mul_ps(rinv11,rinv11);
2177             rinvsq12         = _mm256_mul_ps(rinv12,rinv12);
2178             rinvsq20         = _mm256_mul_ps(rinv20,rinv20);
2179             rinvsq21         = _mm256_mul_ps(rinv21,rinv21);
2180             rinvsq22         = _mm256_mul_ps(rinv22,rinv22);
2181
2182             fjx0             = _mm256_setzero_ps();
2183             fjy0             = _mm256_setzero_ps();
2184             fjz0             = _mm256_setzero_ps();
2185             fjx1             = _mm256_setzero_ps();
2186             fjy1             = _mm256_setzero_ps();
2187             fjz1             = _mm256_setzero_ps();
2188             fjx2             = _mm256_setzero_ps();
2189             fjy2             = _mm256_setzero_ps();
2190             fjz2             = _mm256_setzero_ps();
2191
2192             /**************************
2193              * CALCULATE INTERACTIONS *
2194              **************************/
2195
2196             if (gmx_mm256_any_lt(rsq00,rcutoff2))
2197             {
2198
2199             r00              = _mm256_mul_ps(rsq00,rinv00);
2200             r00              = _mm256_andnot_ps(dummy_mask,r00);
2201
2202             /* EWALD ELECTROSTATICS */
2203
2204             /* Analytical PME correction */
2205             zeta2            = _mm256_mul_ps(beta2,rsq00);
2206             rinv3            = _mm256_mul_ps(rinvsq00,rinv00);
2207             pmecorrF         = gmx_mm256_pmecorrF_ps(zeta2);
2208             felec            = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
2209             felec            = _mm256_mul_ps(qq00,felec);
2210
2211             /* LENNARD-JONES DISPERSION/REPULSION */
2212
2213             rinvsix          = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
2214             fvdw             = _mm256_mul_ps(_mm256_sub_ps(_mm256_mul_ps(c12_00,rinvsix),c6_00),_mm256_mul_ps(rinvsix,rinvsq00));
2215
2216             cutoff_mask      = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
2217
2218             fscal            = _mm256_add_ps(felec,fvdw);
2219
2220             fscal            = _mm256_and_ps(fscal,cutoff_mask);
2221
2222             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
2223
2224             /* Calculate temporary vectorial force */
2225             tx               = _mm256_mul_ps(fscal,dx00);
2226             ty               = _mm256_mul_ps(fscal,dy00);
2227             tz               = _mm256_mul_ps(fscal,dz00);
2228
2229             /* Update vectorial force */
2230             fix0             = _mm256_add_ps(fix0,tx);
2231             fiy0             = _mm256_add_ps(fiy0,ty);
2232             fiz0             = _mm256_add_ps(fiz0,tz);
2233
2234             fjx0             = _mm256_add_ps(fjx0,tx);
2235             fjy0             = _mm256_add_ps(fjy0,ty);
2236             fjz0             = _mm256_add_ps(fjz0,tz);
2237
2238             }
2239
2240             /**************************
2241              * CALCULATE INTERACTIONS *
2242              **************************/
2243
2244             if (gmx_mm256_any_lt(rsq01,rcutoff2))
2245             {
2246
2247             r01              = _mm256_mul_ps(rsq01,rinv01);
2248             r01              = _mm256_andnot_ps(dummy_mask,r01);
2249
2250             /* EWALD ELECTROSTATICS */
2251
2252             /* Analytical PME correction */
2253             zeta2            = _mm256_mul_ps(beta2,rsq01);
2254             rinv3            = _mm256_mul_ps(rinvsq01,rinv01);
2255             pmecorrF         = gmx_mm256_pmecorrF_ps(zeta2);
2256             felec            = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
2257             felec            = _mm256_mul_ps(qq01,felec);
2258
2259             cutoff_mask      = _mm256_cmp_ps(rsq01,rcutoff2,_CMP_LT_OQ);
2260
2261             fscal            = felec;
2262
2263             fscal            = _mm256_and_ps(fscal,cutoff_mask);
2264
2265             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
2266
2267             /* Calculate temporary vectorial force */
2268             tx               = _mm256_mul_ps(fscal,dx01);
2269             ty               = _mm256_mul_ps(fscal,dy01);
2270             tz               = _mm256_mul_ps(fscal,dz01);
2271
2272             /* Update vectorial force */
2273             fix0             = _mm256_add_ps(fix0,tx);
2274             fiy0             = _mm256_add_ps(fiy0,ty);
2275             fiz0             = _mm256_add_ps(fiz0,tz);
2276
2277             fjx1             = _mm256_add_ps(fjx1,tx);
2278             fjy1             = _mm256_add_ps(fjy1,ty);
2279             fjz1             = _mm256_add_ps(fjz1,tz);
2280
2281             }
2282
2283             /**************************
2284              * CALCULATE INTERACTIONS *
2285              **************************/
2286
2287             if (gmx_mm256_any_lt(rsq02,rcutoff2))
2288             {
2289
2290             r02              = _mm256_mul_ps(rsq02,rinv02);
2291             r02              = _mm256_andnot_ps(dummy_mask,r02);
2292
2293             /* EWALD ELECTROSTATICS */
2294
2295             /* Analytical PME correction */
2296             zeta2            = _mm256_mul_ps(beta2,rsq02);
2297             rinv3            = _mm256_mul_ps(rinvsq02,rinv02);
2298             pmecorrF         = gmx_mm256_pmecorrF_ps(zeta2);
2299             felec            = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
2300             felec            = _mm256_mul_ps(qq02,felec);
2301
2302             cutoff_mask      = _mm256_cmp_ps(rsq02,rcutoff2,_CMP_LT_OQ);
2303
2304             fscal            = felec;
2305
2306             fscal            = _mm256_and_ps(fscal,cutoff_mask);
2307
2308             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
2309
2310             /* Calculate temporary vectorial force */
2311             tx               = _mm256_mul_ps(fscal,dx02);
2312             ty               = _mm256_mul_ps(fscal,dy02);
2313             tz               = _mm256_mul_ps(fscal,dz02);
2314
2315             /* Update vectorial force */
2316             fix0             = _mm256_add_ps(fix0,tx);
2317             fiy0             = _mm256_add_ps(fiy0,ty);
2318             fiz0             = _mm256_add_ps(fiz0,tz);
2319
2320             fjx2             = _mm256_add_ps(fjx2,tx);
2321             fjy2             = _mm256_add_ps(fjy2,ty);
2322             fjz2             = _mm256_add_ps(fjz2,tz);
2323
2324             }
2325
2326             /**************************
2327              * CALCULATE INTERACTIONS *
2328              **************************/
2329
2330             if (gmx_mm256_any_lt(rsq10,rcutoff2))
2331             {
2332
2333             r10              = _mm256_mul_ps(rsq10,rinv10);
2334             r10              = _mm256_andnot_ps(dummy_mask,r10);
2335
2336             /* EWALD ELECTROSTATICS */
2337
2338             /* Analytical PME correction */
2339             zeta2            = _mm256_mul_ps(beta2,rsq10);
2340             rinv3            = _mm256_mul_ps(rinvsq10,rinv10);
2341             pmecorrF         = gmx_mm256_pmecorrF_ps(zeta2);
2342             felec            = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
2343             felec            = _mm256_mul_ps(qq10,felec);
2344
2345             cutoff_mask      = _mm256_cmp_ps(rsq10,rcutoff2,_CMP_LT_OQ);
2346
2347             fscal            = felec;
2348
2349             fscal            = _mm256_and_ps(fscal,cutoff_mask);
2350
2351             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
2352
2353             /* Calculate temporary vectorial force */
2354             tx               = _mm256_mul_ps(fscal,dx10);
2355             ty               = _mm256_mul_ps(fscal,dy10);
2356             tz               = _mm256_mul_ps(fscal,dz10);
2357
2358             /* Update vectorial force */
2359             fix1             = _mm256_add_ps(fix1,tx);
2360             fiy1             = _mm256_add_ps(fiy1,ty);
2361             fiz1             = _mm256_add_ps(fiz1,tz);
2362
2363             fjx0             = _mm256_add_ps(fjx0,tx);
2364             fjy0             = _mm256_add_ps(fjy0,ty);
2365             fjz0             = _mm256_add_ps(fjz0,tz);
2366
2367             }
2368
2369             /**************************
2370              * CALCULATE INTERACTIONS *
2371              **************************/
2372
2373             if (gmx_mm256_any_lt(rsq11,rcutoff2))
2374             {
2375
2376             r11              = _mm256_mul_ps(rsq11,rinv11);
2377             r11              = _mm256_andnot_ps(dummy_mask,r11);
2378
2379             /* EWALD ELECTROSTATICS */
2380
2381             /* Analytical PME correction */
2382             zeta2            = _mm256_mul_ps(beta2,rsq11);
2383             rinv3            = _mm256_mul_ps(rinvsq11,rinv11);
2384             pmecorrF         = gmx_mm256_pmecorrF_ps(zeta2);
2385             felec            = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
2386             felec            = _mm256_mul_ps(qq11,felec);
2387
2388             cutoff_mask      = _mm256_cmp_ps(rsq11,rcutoff2,_CMP_LT_OQ);
2389
2390             fscal            = felec;
2391
2392             fscal            = _mm256_and_ps(fscal,cutoff_mask);
2393
2394             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
2395
2396             /* Calculate temporary vectorial force */
2397             tx               = _mm256_mul_ps(fscal,dx11);
2398             ty               = _mm256_mul_ps(fscal,dy11);
2399             tz               = _mm256_mul_ps(fscal,dz11);
2400
2401             /* Update vectorial force */
2402             fix1             = _mm256_add_ps(fix1,tx);
2403             fiy1             = _mm256_add_ps(fiy1,ty);
2404             fiz1             = _mm256_add_ps(fiz1,tz);
2405
2406             fjx1             = _mm256_add_ps(fjx1,tx);
2407             fjy1             = _mm256_add_ps(fjy1,ty);
2408             fjz1             = _mm256_add_ps(fjz1,tz);
2409
2410             }
2411
2412             /**************************
2413              * CALCULATE INTERACTIONS *
2414              **************************/
2415
2416             if (gmx_mm256_any_lt(rsq12,rcutoff2))
2417             {
2418
2419             r12              = _mm256_mul_ps(rsq12,rinv12);
2420             r12              = _mm256_andnot_ps(dummy_mask,r12);
2421
2422             /* EWALD ELECTROSTATICS */
2423
2424             /* Analytical PME correction */
2425             zeta2            = _mm256_mul_ps(beta2,rsq12);
2426             rinv3            = _mm256_mul_ps(rinvsq12,rinv12);
2427             pmecorrF         = gmx_mm256_pmecorrF_ps(zeta2);
2428             felec            = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
2429             felec            = _mm256_mul_ps(qq12,felec);
2430
2431             cutoff_mask      = _mm256_cmp_ps(rsq12,rcutoff2,_CMP_LT_OQ);
2432
2433             fscal            = felec;
2434
2435             fscal            = _mm256_and_ps(fscal,cutoff_mask);
2436
2437             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
2438
2439             /* Calculate temporary vectorial force */
2440             tx               = _mm256_mul_ps(fscal,dx12);
2441             ty               = _mm256_mul_ps(fscal,dy12);
2442             tz               = _mm256_mul_ps(fscal,dz12);
2443
2444             /* Update vectorial force */
2445             fix1             = _mm256_add_ps(fix1,tx);
2446             fiy1             = _mm256_add_ps(fiy1,ty);
2447             fiz1             = _mm256_add_ps(fiz1,tz);
2448
2449             fjx2             = _mm256_add_ps(fjx2,tx);
2450             fjy2             = _mm256_add_ps(fjy2,ty);
2451             fjz2             = _mm256_add_ps(fjz2,tz);
2452
2453             }
2454
2455             /**************************
2456              * CALCULATE INTERACTIONS *
2457              **************************/
2458
2459             if (gmx_mm256_any_lt(rsq20,rcutoff2))
2460             {
2461
2462             r20              = _mm256_mul_ps(rsq20,rinv20);
2463             r20              = _mm256_andnot_ps(dummy_mask,r20);
2464
2465             /* EWALD ELECTROSTATICS */
2466
2467             /* Analytical PME correction */
2468             zeta2            = _mm256_mul_ps(beta2,rsq20);
2469             rinv3            = _mm256_mul_ps(rinvsq20,rinv20);
2470             pmecorrF         = gmx_mm256_pmecorrF_ps(zeta2);
2471             felec            = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
2472             felec            = _mm256_mul_ps(qq20,felec);
2473
2474             cutoff_mask      = _mm256_cmp_ps(rsq20,rcutoff2,_CMP_LT_OQ);
2475
2476             fscal            = felec;
2477
2478             fscal            = _mm256_and_ps(fscal,cutoff_mask);
2479
2480             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
2481
2482             /* Calculate temporary vectorial force */
2483             tx               = _mm256_mul_ps(fscal,dx20);
2484             ty               = _mm256_mul_ps(fscal,dy20);
2485             tz               = _mm256_mul_ps(fscal,dz20);
2486
2487             /* Update vectorial force */
2488             fix2             = _mm256_add_ps(fix2,tx);
2489             fiy2             = _mm256_add_ps(fiy2,ty);
2490             fiz2             = _mm256_add_ps(fiz2,tz);
2491
2492             fjx0             = _mm256_add_ps(fjx0,tx);
2493             fjy0             = _mm256_add_ps(fjy0,ty);
2494             fjz0             = _mm256_add_ps(fjz0,tz);
2495
2496             }
2497
2498             /**************************
2499              * CALCULATE INTERACTIONS *
2500              **************************/
2501
2502             if (gmx_mm256_any_lt(rsq21,rcutoff2))
2503             {
2504
2505             r21              = _mm256_mul_ps(rsq21,rinv21);
2506             r21              = _mm256_andnot_ps(dummy_mask,r21);
2507
2508             /* EWALD ELECTROSTATICS */
2509
2510             /* Analytical PME correction */
2511             zeta2            = _mm256_mul_ps(beta2,rsq21);
2512             rinv3            = _mm256_mul_ps(rinvsq21,rinv21);
2513             pmecorrF         = gmx_mm256_pmecorrF_ps(zeta2);
2514             felec            = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
2515             felec            = _mm256_mul_ps(qq21,felec);
2516
2517             cutoff_mask      = _mm256_cmp_ps(rsq21,rcutoff2,_CMP_LT_OQ);
2518
2519             fscal            = felec;
2520
2521             fscal            = _mm256_and_ps(fscal,cutoff_mask);
2522
2523             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
2524
2525             /* Calculate temporary vectorial force */
2526             tx               = _mm256_mul_ps(fscal,dx21);
2527             ty               = _mm256_mul_ps(fscal,dy21);
2528             tz               = _mm256_mul_ps(fscal,dz21);
2529
2530             /* Update vectorial force */
2531             fix2             = _mm256_add_ps(fix2,tx);
2532             fiy2             = _mm256_add_ps(fiy2,ty);
2533             fiz2             = _mm256_add_ps(fiz2,tz);
2534
2535             fjx1             = _mm256_add_ps(fjx1,tx);
2536             fjy1             = _mm256_add_ps(fjy1,ty);
2537             fjz1             = _mm256_add_ps(fjz1,tz);
2538
2539             }
2540
2541             /**************************
2542              * CALCULATE INTERACTIONS *
2543              **************************/
2544
2545             if (gmx_mm256_any_lt(rsq22,rcutoff2))
2546             {
2547
2548             r22              = _mm256_mul_ps(rsq22,rinv22);
2549             r22              = _mm256_andnot_ps(dummy_mask,r22);
2550
2551             /* EWALD ELECTROSTATICS */
2552
2553             /* Analytical PME correction */
2554             zeta2            = _mm256_mul_ps(beta2,rsq22);
2555             rinv3            = _mm256_mul_ps(rinvsq22,rinv22);
2556             pmecorrF         = gmx_mm256_pmecorrF_ps(zeta2);
2557             felec            = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
2558             felec            = _mm256_mul_ps(qq22,felec);
2559
2560             cutoff_mask      = _mm256_cmp_ps(rsq22,rcutoff2,_CMP_LT_OQ);
2561
2562             fscal            = felec;
2563
2564             fscal            = _mm256_and_ps(fscal,cutoff_mask);
2565
2566             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
2567
2568             /* Calculate temporary vectorial force */
2569             tx               = _mm256_mul_ps(fscal,dx22);
2570             ty               = _mm256_mul_ps(fscal,dy22);
2571             tz               = _mm256_mul_ps(fscal,dz22);
2572
2573             /* Update vectorial force */
2574             fix2             = _mm256_add_ps(fix2,tx);
2575             fiy2             = _mm256_add_ps(fiy2,ty);
2576             fiz2             = _mm256_add_ps(fiz2,tz);
2577
2578             fjx2             = _mm256_add_ps(fjx2,tx);
2579             fjy2             = _mm256_add_ps(fjy2,ty);
2580             fjz2             = _mm256_add_ps(fjz2,tz);
2581
2582             }
2583
2584             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
2585             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
2586             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
2587             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
2588             fjptrE             = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
2589             fjptrF             = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
2590             fjptrG             = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
2591             fjptrH             = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
2592
2593             gmx_mm256_decrement_3rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
2594                                                       fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
2595
2596             /* Inner loop uses 547 flops */
2597         }
2598
2599         /* End of innermost loop */
2600
2601         gmx_mm256_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
2602                                                  f+i_coord_offset,fshift+i_shift_offset);
2603
2604         /* Increment number of inner iterations */
2605         inneriter                  += j_index_end - j_index_start;
2606
2607         /* Outer loop uses 18 flops */
2608     }
2609
2610     /* Increment number of outer iterations */
2611     outeriter        += nri;
2612
2613     /* Update outer/inner flops */
2614
2615     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*18 + inneriter*547);
2616 }