src/gromacs/gmxlib/nonbonded/nb_kernel_avx_256_single/nb_kernel_ElecEw_VdwNone_GeomW4W4_avx_256_single.c

   1 /*
   2  * Note: this file was generated by the Gromacs avx_256_single kernel generator.
   3  *
   4  *                This source code is part of
   5  *
   6  *                 G   R   O   M   A   C   S
   7  *
   8  * Copyright (c) 2001-2012, The GROMACS Development Team
   9  *
  10  * Gromacs is a library for molecular simulation and trajectory analysis,
  11  * written by Erik Lindahl, David van der Spoel, Berk Hess, and others - for
  12  * a full list of developers and information, check out http://www.gromacs.org
  13  *
  14  * This program is free software; you can redistribute it and/or modify it under
  15  * the terms of the GNU Lesser General Public License as published by the Free
  16  * Software Foundation; either version 2 of the License, or (at your option) any
  17  * later version.
  18  *
  19  * To help fund GROMACS development, we humbly ask that you cite
  20  * the papers people have written on it - you can find them on the website.
  21  */
  22 #ifdef HAVE_CONFIG_H
  23 #include <config.h>
  24 #endif
  25
  26 #include <math.h>
  27
  28 #include "../nb_kernel.h"
  29 #include "types/simple.h"
  30 #include "vec.h"
  31 #include "nrnb.h"
  32
  33 #include "gmx_math_x86_avx_256_single.h"
  34 #include "kernelutil_x86_avx_256_single.h"
  35
  36 /*
  37  * Gromacs nonbonded kernel:   nb_kernel_ElecEw_VdwNone_GeomW4W4_VF_avx_256_single
  38  * Electrostatics interaction: Ewald
  39  * VdW interaction:            None
  40  * Geometry:                   Water4-Water4
  41  * Calculate force/pot:        PotentialAndForce
  42  */
  43 void
  44 nb_kernel_ElecEw_VdwNone_GeomW4W4_VF_avx_256_single
  45                     (t_nblist * gmx_restrict                nlist,
  46                      rvec * gmx_restrict                    xx,
  47                      rvec * gmx_restrict                    ff,
  48                      t_forcerec * gmx_restrict              fr,
  49                      t_mdatoms * gmx_restrict               mdatoms,
  50                      nb_kernel_data_t * gmx_restrict        kernel_data,
  51                      t_nrnb * gmx_restrict                  nrnb)
  52 {
  53     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  54      * just 0 for non-waters.
  55      * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
  56      * jnr indices corresponding to data put in the four positions in the SIMD register.
  57      */
  58     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  59     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  60     int              jnrA,jnrB,jnrC,jnrD;
  61     int              jnrE,jnrF,jnrG,jnrH;
  62     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
  63     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
  64     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  65     int              j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
  66     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  67     real             rcutoff_scalar;
  68     real             *shiftvec,*fshift,*x,*f;
  69     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
  70     real             scratch[4*DIM];
  71     __m256           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  72     real *           vdwioffsetptr1;
  73     __m256           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  74     real *           vdwioffsetptr2;
  75     __m256           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  76     real *           vdwioffsetptr3;
  77     __m256           ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  78     int              vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D,vdwjidx1E,vdwjidx1F,vdwjidx1G,vdwjidx1H;
  79     __m256           jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  80     int              vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D,vdwjidx2E,vdwjidx2F,vdwjidx2G,vdwjidx2H;
  81     __m256           jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  82     int              vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D,vdwjidx3E,vdwjidx3F,vdwjidx3G,vdwjidx3H;
  83     __m256           jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
  84     __m256           dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
  85     __m256           dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
  86     __m256           dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
  87     __m256           dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
  88     __m256           dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
  89     __m256           dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
  90     __m256           dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
  91     __m256           dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
  92     __m256           dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
  93     __m256           velec,felec,velecsum,facel,crf,krf,krf2;
  94     real             *charge;
  95     __m256i          ewitab;
  96     __m128i          ewitab_lo,ewitab_hi;
  97     __m256           ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
  98     __m256           beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
  99     real             *ewtab;
 100     __m256           dummy_mask,cutoff_mask;
 101     __m256           signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
 102     __m256           one     = _mm256_set1_ps(1.0);
 103     __m256           two     = _mm256_set1_ps(2.0);
 104     x                = xx[0];
 105     f                = ff[0];
 106
 107     nri              = nlist->nri;
 108     iinr             = nlist->iinr;
 109     jindex           = nlist->jindex;
 110     jjnr             = nlist->jjnr;
 111     shiftidx         = nlist->shift;
 112     gid              = nlist->gid;
 113     shiftvec         = fr->shift_vec[0];
 114     fshift           = fr->fshift[0];
 115     facel            = _mm256_set1_ps(fr->epsfac);
 116     charge           = mdatoms->chargeA;
 117
 118     sh_ewald         = _mm256_set1_ps(fr->ic->sh_ewald);
 119     beta             = _mm256_set1_ps(fr->ic->ewaldcoeff);
 120     beta2            = _mm256_mul_ps(beta,beta);
 121     beta3            = _mm256_mul_ps(beta,beta2);
 122
 123     ewtab            = fr->ic->tabq_coul_FDV0;
 124     ewtabscale       = _mm256_set1_ps(fr->ic->tabq_scale);
 125     ewtabhalfspace   = _mm256_set1_ps(0.5/fr->ic->tabq_scale);
 126
 127     /* Setup water-specific parameters */
 128     inr              = nlist->iinr[0];
 129     iq1              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
 130     iq2              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
 131     iq3              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+3]));
 132
 133     jq1              = _mm256_set1_ps(charge[inr+1]);
 134     jq2              = _mm256_set1_ps(charge[inr+2]);
 135     jq3              = _mm256_set1_ps(charge[inr+3]);
 136     qq11             = _mm256_mul_ps(iq1,jq1);
 137     qq12             = _mm256_mul_ps(iq1,jq2);
 138     qq13             = _mm256_mul_ps(iq1,jq3);
 139     qq21             = _mm256_mul_ps(iq2,jq1);
 140     qq22             = _mm256_mul_ps(iq2,jq2);
 141     qq23             = _mm256_mul_ps(iq2,jq3);
 142     qq31             = _mm256_mul_ps(iq3,jq1);
 143     qq32             = _mm256_mul_ps(iq3,jq2);
 144     qq33             = _mm256_mul_ps(iq3,jq3);
 145
 146     /* Avoid stupid compiler warnings */
 147     jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
 148     j_coord_offsetA = 0;
 149     j_coord_offsetB = 0;
 150     j_coord_offsetC = 0;
 151     j_coord_offsetD = 0;
 152     j_coord_offsetE = 0;
 153     j_coord_offsetF = 0;
 154     j_coord_offsetG = 0;
 155     j_coord_offsetH = 0;
 156
 157     outeriter        = 0;
 158     inneriter        = 0;
 159
 160     for(iidx=0;iidx<4*DIM;iidx++)
 161     {
 162         scratch[iidx] = 0.0;
 163     }
 164
 165     /* Start outer loop over neighborlists */
 166     for(iidx=0; iidx<nri; iidx++)
 167     {
 168         /* Load shift vector for this list */
 169         i_shift_offset   = DIM*shiftidx[iidx];
 170
 171         /* Load limits for loop over neighbors */
 172         j_index_start    = jindex[iidx];
 173         j_index_end      = jindex[iidx+1];
 174
 175         /* Get outer coordinate index */
 176         inr              = iinr[iidx];
 177         i_coord_offset   = DIM*inr;
 178
 179         /* Load i particle coords and add shift vector */
 180         gmx_mm256_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
 181                                                     &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 182
 183         fix1             = _mm256_setzero_ps();
 184         fiy1             = _mm256_setzero_ps();
 185         fiz1             = _mm256_setzero_ps();
 186         fix2             = _mm256_setzero_ps();
 187         fiy2             = _mm256_setzero_ps();
 188         fiz2             = _mm256_setzero_ps();
 189         fix3             = _mm256_setzero_ps();
 190         fiy3             = _mm256_setzero_ps();
 191         fiz3             = _mm256_setzero_ps();
 192
 193         /* Reset potential sums */
 194         velecsum         = _mm256_setzero_ps();
 195
 196         /* Start inner kernel loop */
 197         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
 198         {
 199
 200             /* Get j neighbor index, and coordinate index */
 201             jnrA             = jjnr[jidx];
 202             jnrB             = jjnr[jidx+1];
 203             jnrC             = jjnr[jidx+2];
 204             jnrD             = jjnr[jidx+3];
 205             jnrE             = jjnr[jidx+4];
 206             jnrF             = jjnr[jidx+5];
 207             jnrG             = jjnr[jidx+6];
 208             jnrH             = jjnr[jidx+7];
 209             j_coord_offsetA  = DIM*jnrA;
 210             j_coord_offsetB  = DIM*jnrB;
 211             j_coord_offsetC  = DIM*jnrC;
 212             j_coord_offsetD  = DIM*jnrD;
 213             j_coord_offsetE  = DIM*jnrE;
 214             j_coord_offsetF  = DIM*jnrF;
 215             j_coord_offsetG  = DIM*jnrG;
 216             j_coord_offsetH  = DIM*jnrH;
 217
 218             /* load j atom coordinates */
 219             gmx_mm256_load_3rvec_8ptr_swizzle_ps(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
 220                                                  x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
 221                                                  x+j_coord_offsetE+DIM,x+j_coord_offsetF+DIM,
 222                                                  x+j_coord_offsetG+DIM,x+j_coord_offsetH+DIM,
 223                                                  &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
 224
 225             /* Calculate displacement vector */
 226             dx11             = _mm256_sub_ps(ix1,jx1);
 227             dy11             = _mm256_sub_ps(iy1,jy1);
 228             dz11             = _mm256_sub_ps(iz1,jz1);
 229             dx12             = _mm256_sub_ps(ix1,jx2);
 230             dy12             = _mm256_sub_ps(iy1,jy2);
 231             dz12             = _mm256_sub_ps(iz1,jz2);
 232             dx13             = _mm256_sub_ps(ix1,jx3);
 233             dy13             = _mm256_sub_ps(iy1,jy3);
 234             dz13             = _mm256_sub_ps(iz1,jz3);
 235             dx21             = _mm256_sub_ps(ix2,jx1);
 236             dy21             = _mm256_sub_ps(iy2,jy1);
 237             dz21             = _mm256_sub_ps(iz2,jz1);
 238             dx22             = _mm256_sub_ps(ix2,jx2);
 239             dy22             = _mm256_sub_ps(iy2,jy2);
 240             dz22             = _mm256_sub_ps(iz2,jz2);
 241             dx23             = _mm256_sub_ps(ix2,jx3);
 242             dy23             = _mm256_sub_ps(iy2,jy3);
 243             dz23             = _mm256_sub_ps(iz2,jz3);
 244             dx31             = _mm256_sub_ps(ix3,jx1);
 245             dy31             = _mm256_sub_ps(iy3,jy1);
 246             dz31             = _mm256_sub_ps(iz3,jz1);
 247             dx32             = _mm256_sub_ps(ix3,jx2);
 248             dy32             = _mm256_sub_ps(iy3,jy2);
 249             dz32             = _mm256_sub_ps(iz3,jz2);
 250             dx33             = _mm256_sub_ps(ix3,jx3);
 251             dy33             = _mm256_sub_ps(iy3,jy3);
 252             dz33             = _mm256_sub_ps(iz3,jz3);
 253
 254             /* Calculate squared distance and things based on it */
 255             rsq11            = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
 256             rsq12            = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
 257             rsq13            = gmx_mm256_calc_rsq_ps(dx13,dy13,dz13);
 258             rsq21            = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
 259             rsq22            = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
 260             rsq23            = gmx_mm256_calc_rsq_ps(dx23,dy23,dz23);
 261             rsq31            = gmx_mm256_calc_rsq_ps(dx31,dy31,dz31);
 262             rsq32            = gmx_mm256_calc_rsq_ps(dx32,dy32,dz32);
 263             rsq33            = gmx_mm256_calc_rsq_ps(dx33,dy33,dz33);
 264
 265             rinv11           = gmx_mm256_invsqrt_ps(rsq11);
 266             rinv12           = gmx_mm256_invsqrt_ps(rsq12);
 267             rinv13           = gmx_mm256_invsqrt_ps(rsq13);
 268             rinv21           = gmx_mm256_invsqrt_ps(rsq21);
 269             rinv22           = gmx_mm256_invsqrt_ps(rsq22);
 270             rinv23           = gmx_mm256_invsqrt_ps(rsq23);
 271             rinv31           = gmx_mm256_invsqrt_ps(rsq31);
 272             rinv32           = gmx_mm256_invsqrt_ps(rsq32);
 273             rinv33           = gmx_mm256_invsqrt_ps(rsq33);
 274
 275             rinvsq11         = _mm256_mul_ps(rinv11,rinv11);
 276             rinvsq12         = _mm256_mul_ps(rinv12,rinv12);
 277             rinvsq13         = _mm256_mul_ps(rinv13,rinv13);
 278             rinvsq21         = _mm256_mul_ps(rinv21,rinv21);
 279             rinvsq22         = _mm256_mul_ps(rinv22,rinv22);
 280             rinvsq23         = _mm256_mul_ps(rinv23,rinv23);
 281             rinvsq31         = _mm256_mul_ps(rinv31,rinv31);
 282             rinvsq32         = _mm256_mul_ps(rinv32,rinv32);
 283             rinvsq33         = _mm256_mul_ps(rinv33,rinv33);
 284
 285             fjx1             = _mm256_setzero_ps();
 286             fjy1             = _mm256_setzero_ps();
 287             fjz1             = _mm256_setzero_ps();
 288             fjx2             = _mm256_setzero_ps();
 289             fjy2             = _mm256_setzero_ps();
 290             fjz2             = _mm256_setzero_ps();
 291             fjx3             = _mm256_setzero_ps();
 292             fjy3             = _mm256_setzero_ps();
 293             fjz3             = _mm256_setzero_ps();
 294
 295             /**************************
 296              * CALCULATE INTERACTIONS *
 297              **************************/
 298
 299             r11              = _mm256_mul_ps(rsq11,rinv11);
 300
 301             /* EWALD ELECTROSTATICS */
 302
 303             /* Analytical PME correction */
 304             zeta2            = _mm256_mul_ps(beta2,rsq11);
 305             rinv3            = _mm256_mul_ps(rinvsq11,rinv11);
 306             pmecorrF         = gmx_mm256_pmecorrF_ps(zeta2);
 307             felec            = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
 308             felec            = _mm256_mul_ps(qq11,felec);
 309             pmecorrV         = gmx_mm256_pmecorrV_ps(zeta2);
 310             pmecorrV         = _mm256_mul_ps(pmecorrV,beta);
 311             velec            = _mm256_sub_ps(rinv11,pmecorrV);
 312             velec            = _mm256_mul_ps(qq11,velec);
 313
 314             /* Update potential sum for this i atom from the interaction with this j atom. */
 315             velecsum         = _mm256_add_ps(velecsum,velec);
 316
 317             fscal            = felec;
 318
 319             /* Calculate temporary vectorial force */
 320             tx               = _mm256_mul_ps(fscal,dx11);
 321             ty               = _mm256_mul_ps(fscal,dy11);
 322             tz               = _mm256_mul_ps(fscal,dz11);
 323
 324             /* Update vectorial force */
 325             fix1             = _mm256_add_ps(fix1,tx);
 326             fiy1             = _mm256_add_ps(fiy1,ty);
 327             fiz1             = _mm256_add_ps(fiz1,tz);
 328
 329             fjx1             = _mm256_add_ps(fjx1,tx);
 330             fjy1             = _mm256_add_ps(fjy1,ty);
 331             fjz1             = _mm256_add_ps(fjz1,tz);
 332
 333             /**************************
 334              * CALCULATE INTERACTIONS *
 335              **************************/
 336
 337             r12              = _mm256_mul_ps(rsq12,rinv12);
 338
 339             /* EWALD ELECTROSTATICS */
 340
 341             /* Analytical PME correction */
 342             zeta2            = _mm256_mul_ps(beta2,rsq12);
 343             rinv3            = _mm256_mul_ps(rinvsq12,rinv12);
 344             pmecorrF         = gmx_mm256_pmecorrF_ps(zeta2);
 345             felec            = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
 346             felec            = _mm256_mul_ps(qq12,felec);
 347             pmecorrV         = gmx_mm256_pmecorrV_ps(zeta2);
 348             pmecorrV         = _mm256_mul_ps(pmecorrV,beta);
 349             velec            = _mm256_sub_ps(rinv12,pmecorrV);
 350             velec            = _mm256_mul_ps(qq12,velec);
 351
 352             /* Update potential sum for this i atom from the interaction with this j atom. */
 353             velecsum         = _mm256_add_ps(velecsum,velec);
 354
 355             fscal            = felec;
 356
 357             /* Calculate temporary vectorial force */
 358             tx               = _mm256_mul_ps(fscal,dx12);
 359             ty               = _mm256_mul_ps(fscal,dy12);
 360             tz               = _mm256_mul_ps(fscal,dz12);
 361
 362             /* Update vectorial force */
 363             fix1             = _mm256_add_ps(fix1,tx);
 364             fiy1             = _mm256_add_ps(fiy1,ty);
 365             fiz1             = _mm256_add_ps(fiz1,tz);
 366
 367             fjx2             = _mm256_add_ps(fjx2,tx);
 368             fjy2             = _mm256_add_ps(fjy2,ty);
 369             fjz2             = _mm256_add_ps(fjz2,tz);
 370
 371             /**************************
 372              * CALCULATE INTERACTIONS *
 373              **************************/
 374
 375             r13              = _mm256_mul_ps(rsq13,rinv13);
 376
 377             /* EWALD ELECTROSTATICS */
 378
 379             /* Analytical PME correction */
 380             zeta2            = _mm256_mul_ps(beta2,rsq13);
 381             rinv3            = _mm256_mul_ps(rinvsq13,rinv13);
 382             pmecorrF         = gmx_mm256_pmecorrF_ps(zeta2);
 383             felec            = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
 384             felec            = _mm256_mul_ps(qq13,felec);
 385             pmecorrV         = gmx_mm256_pmecorrV_ps(zeta2);
 386             pmecorrV         = _mm256_mul_ps(pmecorrV,beta);
 387             velec            = _mm256_sub_ps(rinv13,pmecorrV);
 388             velec            = _mm256_mul_ps(qq13,velec);
 389
 390             /* Update potential sum for this i atom from the interaction with this j atom. */
 391             velecsum         = _mm256_add_ps(velecsum,velec);
 392
 393             fscal            = felec;
 394
 395             /* Calculate temporary vectorial force */
 396             tx               = _mm256_mul_ps(fscal,dx13);
 397             ty               = _mm256_mul_ps(fscal,dy13);
 398             tz               = _mm256_mul_ps(fscal,dz13);
 399
 400             /* Update vectorial force */
 401             fix1             = _mm256_add_ps(fix1,tx);
 402             fiy1             = _mm256_add_ps(fiy1,ty);
 403             fiz1             = _mm256_add_ps(fiz1,tz);
 404
 405             fjx3             = _mm256_add_ps(fjx3,tx);
 406             fjy3             = _mm256_add_ps(fjy3,ty);
 407             fjz3             = _mm256_add_ps(fjz3,tz);
 408
 409             /**************************
 410              * CALCULATE INTERACTIONS *
 411              **************************/
 412
 413             r21              = _mm256_mul_ps(rsq21,rinv21);
 414
 415             /* EWALD ELECTROSTATICS */
 416
 417             /* Analytical PME correction */
 418             zeta2            = _mm256_mul_ps(beta2,rsq21);
 419             rinv3            = _mm256_mul_ps(rinvsq21,rinv21);
 420             pmecorrF         = gmx_mm256_pmecorrF_ps(zeta2);
 421             felec            = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
 422             felec            = _mm256_mul_ps(qq21,felec);
 423             pmecorrV         = gmx_mm256_pmecorrV_ps(zeta2);
 424             pmecorrV         = _mm256_mul_ps(pmecorrV,beta);
 425             velec            = _mm256_sub_ps(rinv21,pmecorrV);
 426             velec            = _mm256_mul_ps(qq21,velec);
 427
 428             /* Update potential sum for this i atom from the interaction with this j atom. */
 429             velecsum         = _mm256_add_ps(velecsum,velec);
 430
 431             fscal            = felec;
 432
 433             /* Calculate temporary vectorial force */
 434             tx               = _mm256_mul_ps(fscal,dx21);
 435             ty               = _mm256_mul_ps(fscal,dy21);
 436             tz               = _mm256_mul_ps(fscal,dz21);
 437
 438             /* Update vectorial force */
 439             fix2             = _mm256_add_ps(fix2,tx);
 440             fiy2             = _mm256_add_ps(fiy2,ty);
 441             fiz2             = _mm256_add_ps(fiz2,tz);
 442
 443             fjx1             = _mm256_add_ps(fjx1,tx);
 444             fjy1             = _mm256_add_ps(fjy1,ty);
 445             fjz1             = _mm256_add_ps(fjz1,tz);
 446
 447             /**************************
 448              * CALCULATE INTERACTIONS *
 449              **************************/
 450
 451             r22              = _mm256_mul_ps(rsq22,rinv22);
 452
 453             /* EWALD ELECTROSTATICS */
 454
 455             /* Analytical PME correction */
 456             zeta2            = _mm256_mul_ps(beta2,rsq22);
 457             rinv3            = _mm256_mul_ps(rinvsq22,rinv22);
 458             pmecorrF         = gmx_mm256_pmecorrF_ps(zeta2);
 459             felec            = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
 460             felec            = _mm256_mul_ps(qq22,felec);
 461             pmecorrV         = gmx_mm256_pmecorrV_ps(zeta2);
 462             pmecorrV         = _mm256_mul_ps(pmecorrV,beta);
 463             velec            = _mm256_sub_ps(rinv22,pmecorrV);
 464             velec            = _mm256_mul_ps(qq22,velec);
 465
 466             /* Update potential sum for this i atom from the interaction with this j atom. */
 467             velecsum         = _mm256_add_ps(velecsum,velec);
 468
 469             fscal            = felec;
 470
 471             /* Calculate temporary vectorial force */
 472             tx               = _mm256_mul_ps(fscal,dx22);
 473             ty               = _mm256_mul_ps(fscal,dy22);
 474             tz               = _mm256_mul_ps(fscal,dz22);
 475
 476             /* Update vectorial force */
 477             fix2             = _mm256_add_ps(fix2,tx);
 478             fiy2             = _mm256_add_ps(fiy2,ty);
 479             fiz2             = _mm256_add_ps(fiz2,tz);
 480
 481             fjx2             = _mm256_add_ps(fjx2,tx);
 482             fjy2             = _mm256_add_ps(fjy2,ty);
 483             fjz2             = _mm256_add_ps(fjz2,tz);
 484
 485             /**************************
 486              * CALCULATE INTERACTIONS *
 487              **************************/
 488
 489             r23              = _mm256_mul_ps(rsq23,rinv23);
 490
 491             /* EWALD ELECTROSTATICS */
 492
 493             /* Analytical PME correction */
 494             zeta2            = _mm256_mul_ps(beta2,rsq23);
 495             rinv3            = _mm256_mul_ps(rinvsq23,rinv23);
 496             pmecorrF         = gmx_mm256_pmecorrF_ps(zeta2);
 497             felec            = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
 498             felec            = _mm256_mul_ps(qq23,felec);
 499             pmecorrV         = gmx_mm256_pmecorrV_ps(zeta2);
 500             pmecorrV         = _mm256_mul_ps(pmecorrV,beta);
 501             velec            = _mm256_sub_ps(rinv23,pmecorrV);
 502             velec            = _mm256_mul_ps(qq23,velec);
 503
 504             /* Update potential sum for this i atom from the interaction with this j atom. */
 505             velecsum         = _mm256_add_ps(velecsum,velec);
 506
 507             fscal            = felec;
 508
 509             /* Calculate temporary vectorial force */
 510             tx               = _mm256_mul_ps(fscal,dx23);
 511             ty               = _mm256_mul_ps(fscal,dy23);
 512             tz               = _mm256_mul_ps(fscal,dz23);
 513
 514             /* Update vectorial force */
 515             fix2             = _mm256_add_ps(fix2,tx);
 516             fiy2             = _mm256_add_ps(fiy2,ty);
 517             fiz2             = _mm256_add_ps(fiz2,tz);
 518
 519             fjx3             = _mm256_add_ps(fjx3,tx);
 520             fjy3             = _mm256_add_ps(fjy3,ty);
 521             fjz3             = _mm256_add_ps(fjz3,tz);
 522
 523             /**************************
 524              * CALCULATE INTERACTIONS *
 525              **************************/
 526
 527             r31              = _mm256_mul_ps(rsq31,rinv31);
 528
 529             /* EWALD ELECTROSTATICS */
 530
 531             /* Analytical PME correction */
 532             zeta2            = _mm256_mul_ps(beta2,rsq31);
 533             rinv3            = _mm256_mul_ps(rinvsq31,rinv31);
 534             pmecorrF         = gmx_mm256_pmecorrF_ps(zeta2);
 535             felec            = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
 536             felec            = _mm256_mul_ps(qq31,felec);
 537             pmecorrV         = gmx_mm256_pmecorrV_ps(zeta2);
 538             pmecorrV         = _mm256_mul_ps(pmecorrV,beta);
 539             velec            = _mm256_sub_ps(rinv31,pmecorrV);
 540             velec            = _mm256_mul_ps(qq31,velec);
 541
 542             /* Update potential sum for this i atom from the interaction with this j atom. */
 543             velecsum         = _mm256_add_ps(velecsum,velec);
 544
 545             fscal            = felec;
 546
 547             /* Calculate temporary vectorial force */
 548             tx               = _mm256_mul_ps(fscal,dx31);
 549             ty               = _mm256_mul_ps(fscal,dy31);
 550             tz               = _mm256_mul_ps(fscal,dz31);
 551
 552             /* Update vectorial force */
 553             fix3             = _mm256_add_ps(fix3,tx);
 554             fiy3             = _mm256_add_ps(fiy3,ty);
 555             fiz3             = _mm256_add_ps(fiz3,tz);
 556
 557             fjx1             = _mm256_add_ps(fjx1,tx);
 558             fjy1             = _mm256_add_ps(fjy1,ty);
 559             fjz1             = _mm256_add_ps(fjz1,tz);
 560
 561             /**************************
 562              * CALCULATE INTERACTIONS *
 563              **************************/
 564
 565             r32              = _mm256_mul_ps(rsq32,rinv32);
 566
 567             /* EWALD ELECTROSTATICS */
 568
 569             /* Analytical PME correction */
 570             zeta2            = _mm256_mul_ps(beta2,rsq32);
 571             rinv3            = _mm256_mul_ps(rinvsq32,rinv32);
 572             pmecorrF         = gmx_mm256_pmecorrF_ps(zeta2);
 573             felec            = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
 574             felec            = _mm256_mul_ps(qq32,felec);
 575             pmecorrV         = gmx_mm256_pmecorrV_ps(zeta2);
 576             pmecorrV         = _mm256_mul_ps(pmecorrV,beta);
 577             velec            = _mm256_sub_ps(rinv32,pmecorrV);
 578             velec            = _mm256_mul_ps(qq32,velec);
 579
 580             /* Update potential sum for this i atom from the interaction with this j atom. */
 581             velecsum         = _mm256_add_ps(velecsum,velec);
 582
 583             fscal            = felec;
 584
 585             /* Calculate temporary vectorial force */
 586             tx               = _mm256_mul_ps(fscal,dx32);
 587             ty               = _mm256_mul_ps(fscal,dy32);
 588             tz               = _mm256_mul_ps(fscal,dz32);
 589
 590             /* Update vectorial force */
 591             fix3             = _mm256_add_ps(fix3,tx);
 592             fiy3             = _mm256_add_ps(fiy3,ty);
 593             fiz3             = _mm256_add_ps(fiz3,tz);
 594
 595             fjx2             = _mm256_add_ps(fjx2,tx);
 596             fjy2             = _mm256_add_ps(fjy2,ty);
 597             fjz2             = _mm256_add_ps(fjz2,tz);
 598
 599             /**************************
 600              * CALCULATE INTERACTIONS *
 601              **************************/
 602
 603             r33              = _mm256_mul_ps(rsq33,rinv33);
 604
 605             /* EWALD ELECTROSTATICS */
 606
 607             /* Analytical PME correction */
 608             zeta2            = _mm256_mul_ps(beta2,rsq33);
 609             rinv3            = _mm256_mul_ps(rinvsq33,rinv33);
 610             pmecorrF         = gmx_mm256_pmecorrF_ps(zeta2);
 611             felec            = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
 612             felec            = _mm256_mul_ps(qq33,felec);
 613             pmecorrV         = gmx_mm256_pmecorrV_ps(zeta2);
 614             pmecorrV         = _mm256_mul_ps(pmecorrV,beta);
 615             velec            = _mm256_sub_ps(rinv33,pmecorrV);
 616             velec            = _mm256_mul_ps(qq33,velec);
 617
 618             /* Update potential sum for this i atom from the interaction with this j atom. */
 619             velecsum         = _mm256_add_ps(velecsum,velec);
 620
 621             fscal            = felec;
 622
 623             /* Calculate temporary vectorial force */
 624             tx               = _mm256_mul_ps(fscal,dx33);
 625             ty               = _mm256_mul_ps(fscal,dy33);
 626             tz               = _mm256_mul_ps(fscal,dz33);
 627
 628             /* Update vectorial force */
 629             fix3             = _mm256_add_ps(fix3,tx);
 630             fiy3             = _mm256_add_ps(fiy3,ty);
 631             fiz3             = _mm256_add_ps(fiz3,tz);
 632
 633             fjx3             = _mm256_add_ps(fjx3,tx);
 634             fjy3             = _mm256_add_ps(fjy3,ty);
 635             fjz3             = _mm256_add_ps(fjz3,tz);
 636
 637             fjptrA             = f+j_coord_offsetA;
 638             fjptrB             = f+j_coord_offsetB;
 639             fjptrC             = f+j_coord_offsetC;
 640             fjptrD             = f+j_coord_offsetD;
 641             fjptrE             = f+j_coord_offsetE;
 642             fjptrF             = f+j_coord_offsetF;
 643             fjptrG             = f+j_coord_offsetG;
 644             fjptrH             = f+j_coord_offsetH;
 645
 646             gmx_mm256_decrement_3rvec_8ptr_swizzle_ps(fjptrA+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
 647                                                       fjptrE+DIM,fjptrF+DIM,fjptrG+DIM,fjptrH+DIM,
 648                                                       fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
 649
 650             /* Inner loop uses 756 flops */
 651         }
 652
 653         if(jidx<j_index_end)
 654         {
 655
 656             /* Get j neighbor index, and coordinate index */
 657             jnrlistA         = jjnr[jidx];
 658             jnrlistB         = jjnr[jidx+1];
 659             jnrlistC         = jjnr[jidx+2];
 660             jnrlistD         = jjnr[jidx+3];
 661             jnrlistE         = jjnr[jidx+4];
 662             jnrlistF         = jjnr[jidx+5];
 663             jnrlistG         = jjnr[jidx+6];
 664             jnrlistH         = jjnr[jidx+7];
 665             /* Sign of each element will be negative for non-real atoms.
 666              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 667              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 668              */
 669             dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
 670                                             gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
 671
 672             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 673             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 674             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 675             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 676             jnrE       = (jnrlistE>=0) ? jnrlistE : 0;
 677             jnrF       = (jnrlistF>=0) ? jnrlistF : 0;
 678             jnrG       = (jnrlistG>=0) ? jnrlistG : 0;
 679             jnrH       = (jnrlistH>=0) ? jnrlistH : 0;
 680             j_coord_offsetA  = DIM*jnrA;
 681             j_coord_offsetB  = DIM*jnrB;
 682             j_coord_offsetC  = DIM*jnrC;
 683             j_coord_offsetD  = DIM*jnrD;
 684             j_coord_offsetE  = DIM*jnrE;
 685             j_coord_offsetF  = DIM*jnrF;
 686             j_coord_offsetG  = DIM*jnrG;
 687             j_coord_offsetH  = DIM*jnrH;
 688
 689             /* load j atom coordinates */
 690             gmx_mm256_load_3rvec_8ptr_swizzle_ps(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
 691                                                  x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
 692                                                  x+j_coord_offsetE+DIM,x+j_coord_offsetF+DIM,
 693                                                  x+j_coord_offsetG+DIM,x+j_coord_offsetH+DIM,
 694                                                  &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
 695
 696             /* Calculate displacement vector */
 697             dx11             = _mm256_sub_ps(ix1,jx1);
 698             dy11             = _mm256_sub_ps(iy1,jy1);
 699             dz11             = _mm256_sub_ps(iz1,jz1);
 700             dx12             = _mm256_sub_ps(ix1,jx2);
 701             dy12             = _mm256_sub_ps(iy1,jy2);
 702             dz12             = _mm256_sub_ps(iz1,jz2);
 703             dx13             = _mm256_sub_ps(ix1,jx3);
 704             dy13             = _mm256_sub_ps(iy1,jy3);
 705             dz13             = _mm256_sub_ps(iz1,jz3);
 706             dx21             = _mm256_sub_ps(ix2,jx1);
 707             dy21             = _mm256_sub_ps(iy2,jy1);
 708             dz21             = _mm256_sub_ps(iz2,jz1);
 709             dx22             = _mm256_sub_ps(ix2,jx2);
 710             dy22             = _mm256_sub_ps(iy2,jy2);
 711             dz22             = _mm256_sub_ps(iz2,jz2);
 712             dx23             = _mm256_sub_ps(ix2,jx3);
 713             dy23             = _mm256_sub_ps(iy2,jy3);
 714             dz23             = _mm256_sub_ps(iz2,jz3);
 715             dx31             = _mm256_sub_ps(ix3,jx1);
 716             dy31             = _mm256_sub_ps(iy3,jy1);
 717             dz31             = _mm256_sub_ps(iz3,jz1);
 718             dx32             = _mm256_sub_ps(ix3,jx2);
 719             dy32             = _mm256_sub_ps(iy3,jy2);
 720             dz32             = _mm256_sub_ps(iz3,jz2);
 721             dx33             = _mm256_sub_ps(ix3,jx3);
 722             dy33             = _mm256_sub_ps(iy3,jy3);
 723             dz33             = _mm256_sub_ps(iz3,jz3);
 724
 725             /* Calculate squared distance and things based on it */
 726             rsq11            = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
 727             rsq12            = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
 728             rsq13            = gmx_mm256_calc_rsq_ps(dx13,dy13,dz13);
 729             rsq21            = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
 730             rsq22            = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
 731             rsq23            = gmx_mm256_calc_rsq_ps(dx23,dy23,dz23);
 732             rsq31            = gmx_mm256_calc_rsq_ps(dx31,dy31,dz31);
 733             rsq32            = gmx_mm256_calc_rsq_ps(dx32,dy32,dz32);
 734             rsq33            = gmx_mm256_calc_rsq_ps(dx33,dy33,dz33);
 735
 736             rinv11           = gmx_mm256_invsqrt_ps(rsq11);
 737             rinv12           = gmx_mm256_invsqrt_ps(rsq12);
 738             rinv13           = gmx_mm256_invsqrt_ps(rsq13);
 739             rinv21           = gmx_mm256_invsqrt_ps(rsq21);
 740             rinv22           = gmx_mm256_invsqrt_ps(rsq22);
 741             rinv23           = gmx_mm256_invsqrt_ps(rsq23);
 742             rinv31           = gmx_mm256_invsqrt_ps(rsq31);
 743             rinv32           = gmx_mm256_invsqrt_ps(rsq32);
 744             rinv33           = gmx_mm256_invsqrt_ps(rsq33);
 745
 746             rinvsq11         = _mm256_mul_ps(rinv11,rinv11);
 747             rinvsq12         = _mm256_mul_ps(rinv12,rinv12);
 748             rinvsq13         = _mm256_mul_ps(rinv13,rinv13);
 749             rinvsq21         = _mm256_mul_ps(rinv21,rinv21);
 750             rinvsq22         = _mm256_mul_ps(rinv22,rinv22);
 751             rinvsq23         = _mm256_mul_ps(rinv23,rinv23);
 752             rinvsq31         = _mm256_mul_ps(rinv31,rinv31);
 753             rinvsq32         = _mm256_mul_ps(rinv32,rinv32);
 754             rinvsq33         = _mm256_mul_ps(rinv33,rinv33);
 755
 756             fjx1             = _mm256_setzero_ps();
 757             fjy1             = _mm256_setzero_ps();
 758             fjz1             = _mm256_setzero_ps();
 759             fjx2             = _mm256_setzero_ps();
 760             fjy2             = _mm256_setzero_ps();
 761             fjz2             = _mm256_setzero_ps();
 762             fjx3             = _mm256_setzero_ps();
 763             fjy3             = _mm256_setzero_ps();
 764             fjz3             = _mm256_setzero_ps();
 765
 766             /**************************
 767              * CALCULATE INTERACTIONS *
 768              **************************/
 769
 770             r11              = _mm256_mul_ps(rsq11,rinv11);
 771             r11              = _mm256_andnot_ps(dummy_mask,r11);
 772
 773             /* EWALD ELECTROSTATICS */
 774
 775             /* Analytical PME correction */
 776             zeta2            = _mm256_mul_ps(beta2,rsq11);
 777             rinv3            = _mm256_mul_ps(rinvsq11,rinv11);
 778             pmecorrF         = gmx_mm256_pmecorrF_ps(zeta2);
 779             felec            = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
 780             felec            = _mm256_mul_ps(qq11,felec);
 781             pmecorrV         = gmx_mm256_pmecorrV_ps(zeta2);
 782             pmecorrV         = _mm256_mul_ps(pmecorrV,beta);
 783             velec            = _mm256_sub_ps(rinv11,pmecorrV);
 784             velec            = _mm256_mul_ps(qq11,velec);
 785
 786             /* Update potential sum for this i atom from the interaction with this j atom. */
 787             velec            = _mm256_andnot_ps(dummy_mask,velec);
 788             velecsum         = _mm256_add_ps(velecsum,velec);
 789
 790             fscal            = felec;
 791
 792             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 793
 794             /* Calculate temporary vectorial force */
 795             tx               = _mm256_mul_ps(fscal,dx11);
 796             ty               = _mm256_mul_ps(fscal,dy11);
 797             tz               = _mm256_mul_ps(fscal,dz11);
 798
 799             /* Update vectorial force */
 800             fix1             = _mm256_add_ps(fix1,tx);
 801             fiy1             = _mm256_add_ps(fiy1,ty);
 802             fiz1             = _mm256_add_ps(fiz1,tz);
 803
 804             fjx1             = _mm256_add_ps(fjx1,tx);
 805             fjy1             = _mm256_add_ps(fjy1,ty);
 806             fjz1             = _mm256_add_ps(fjz1,tz);
 807
 808             /**************************
 809              * CALCULATE INTERACTIONS *
 810              **************************/
 811
 812             r12              = _mm256_mul_ps(rsq12,rinv12);
 813             r12              = _mm256_andnot_ps(dummy_mask,r12);
 814
 815             /* EWALD ELECTROSTATICS */
 816
 817             /* Analytical PME correction */
 818             zeta2            = _mm256_mul_ps(beta2,rsq12);
 819             rinv3            = _mm256_mul_ps(rinvsq12,rinv12);
 820             pmecorrF         = gmx_mm256_pmecorrF_ps(zeta2);
 821             felec            = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
 822             felec            = _mm256_mul_ps(qq12,felec);
 823             pmecorrV         = gmx_mm256_pmecorrV_ps(zeta2);
 824             pmecorrV         = _mm256_mul_ps(pmecorrV,beta);
 825             velec            = _mm256_sub_ps(rinv12,pmecorrV);
 826             velec            = _mm256_mul_ps(qq12,velec);
 827
 828             /* Update potential sum for this i atom from the interaction with this j atom. */
 829             velec            = _mm256_andnot_ps(dummy_mask,velec);
 830             velecsum         = _mm256_add_ps(velecsum,velec);
 831
 832             fscal            = felec;
 833
 834             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 835
 836             /* Calculate temporary vectorial force */
 837             tx               = _mm256_mul_ps(fscal,dx12);
 838             ty               = _mm256_mul_ps(fscal,dy12);
 839             tz               = _mm256_mul_ps(fscal,dz12);
 840
 841             /* Update vectorial force */
 842             fix1             = _mm256_add_ps(fix1,tx);
 843             fiy1             = _mm256_add_ps(fiy1,ty);
 844             fiz1             = _mm256_add_ps(fiz1,tz);
 845
 846             fjx2             = _mm256_add_ps(fjx2,tx);
 847             fjy2             = _mm256_add_ps(fjy2,ty);
 848             fjz2             = _mm256_add_ps(fjz2,tz);
 849
 850             /**************************
 851              * CALCULATE INTERACTIONS *
 852              **************************/
 853
 854             r13              = _mm256_mul_ps(rsq13,rinv13);
 855             r13              = _mm256_andnot_ps(dummy_mask,r13);
 856
 857             /* EWALD ELECTROSTATICS */
 858
 859             /* Analytical PME correction */
 860             zeta2            = _mm256_mul_ps(beta2,rsq13);
 861             rinv3            = _mm256_mul_ps(rinvsq13,rinv13);
 862             pmecorrF         = gmx_mm256_pmecorrF_ps(zeta2);
 863             felec            = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
 864             felec            = _mm256_mul_ps(qq13,felec);
 865             pmecorrV         = gmx_mm256_pmecorrV_ps(zeta2);
 866             pmecorrV         = _mm256_mul_ps(pmecorrV,beta);
 867             velec            = _mm256_sub_ps(rinv13,pmecorrV);
 868             velec            = _mm256_mul_ps(qq13,velec);
 869
 870             /* Update potential sum for this i atom from the interaction with this j atom. */
 871             velec            = _mm256_andnot_ps(dummy_mask,velec);
 872             velecsum         = _mm256_add_ps(velecsum,velec);
 873
 874             fscal            = felec;
 875
 876             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 877
 878             /* Calculate temporary vectorial force */
 879             tx               = _mm256_mul_ps(fscal,dx13);
 880             ty               = _mm256_mul_ps(fscal,dy13);
 881             tz               = _mm256_mul_ps(fscal,dz13);
 882
 883             /* Update vectorial force */
 884             fix1             = _mm256_add_ps(fix1,tx);
 885             fiy1             = _mm256_add_ps(fiy1,ty);
 886             fiz1             = _mm256_add_ps(fiz1,tz);
 887
 888             fjx3             = _mm256_add_ps(fjx3,tx);
 889             fjy3             = _mm256_add_ps(fjy3,ty);
 890             fjz3             = _mm256_add_ps(fjz3,tz);
 891
 892             /**************************
 893              * CALCULATE INTERACTIONS *
 894              **************************/
 895
 896             r21              = _mm256_mul_ps(rsq21,rinv21);
 897             r21              = _mm256_andnot_ps(dummy_mask,r21);
 898
 899             /* EWALD ELECTROSTATICS */
 900
 901             /* Analytical PME correction */
 902             zeta2            = _mm256_mul_ps(beta2,rsq21);
 903             rinv3            = _mm256_mul_ps(rinvsq21,rinv21);
 904             pmecorrF         = gmx_mm256_pmecorrF_ps(zeta2);
 905             felec            = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
 906             felec            = _mm256_mul_ps(qq21,felec);
 907             pmecorrV         = gmx_mm256_pmecorrV_ps(zeta2);
 908             pmecorrV         = _mm256_mul_ps(pmecorrV,beta);
 909             velec            = _mm256_sub_ps(rinv21,pmecorrV);
 910             velec            = _mm256_mul_ps(qq21,velec);
 911
 912             /* Update potential sum for this i atom from the interaction with this j atom. */
 913             velec            = _mm256_andnot_ps(dummy_mask,velec);
 914             velecsum         = _mm256_add_ps(velecsum,velec);
 915
 916             fscal            = felec;
 917
 918             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 919
 920             /* Calculate temporary vectorial force */
 921             tx               = _mm256_mul_ps(fscal,dx21);
 922             ty               = _mm256_mul_ps(fscal,dy21);
 923             tz               = _mm256_mul_ps(fscal,dz21);
 924
 925             /* Update vectorial force */
 926             fix2             = _mm256_add_ps(fix2,tx);
 927             fiy2             = _mm256_add_ps(fiy2,ty);
 928             fiz2             = _mm256_add_ps(fiz2,tz);
 929
 930             fjx1             = _mm256_add_ps(fjx1,tx);
 931             fjy1             = _mm256_add_ps(fjy1,ty);
 932             fjz1             = _mm256_add_ps(fjz1,tz);
 933
 934             /**************************
 935              * CALCULATE INTERACTIONS *
 936              **************************/
 937
 938             r22              = _mm256_mul_ps(rsq22,rinv22);
 939             r22              = _mm256_andnot_ps(dummy_mask,r22);
 940
 941             /* EWALD ELECTROSTATICS */
 942
 943             /* Analytical PME correction */
 944             zeta2            = _mm256_mul_ps(beta2,rsq22);
 945             rinv3            = _mm256_mul_ps(rinvsq22,rinv22);
 946             pmecorrF         = gmx_mm256_pmecorrF_ps(zeta2);
 947             felec            = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
 948             felec            = _mm256_mul_ps(qq22,felec);
 949             pmecorrV         = gmx_mm256_pmecorrV_ps(zeta2);
 950             pmecorrV         = _mm256_mul_ps(pmecorrV,beta);
 951             velec            = _mm256_sub_ps(rinv22,pmecorrV);
 952             velec            = _mm256_mul_ps(qq22,velec);
 953
 954             /* Update potential sum for this i atom from the interaction with this j atom. */
 955             velec            = _mm256_andnot_ps(dummy_mask,velec);
 956             velecsum         = _mm256_add_ps(velecsum,velec);
 957
 958             fscal            = felec;
 959
 960             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 961
 962             /* Calculate temporary vectorial force */
 963             tx               = _mm256_mul_ps(fscal,dx22);
 964             ty               = _mm256_mul_ps(fscal,dy22);
 965             tz               = _mm256_mul_ps(fscal,dz22);
 966
 967             /* Update vectorial force */
 968             fix2             = _mm256_add_ps(fix2,tx);
 969             fiy2             = _mm256_add_ps(fiy2,ty);
 970             fiz2             = _mm256_add_ps(fiz2,tz);
 971
 972             fjx2             = _mm256_add_ps(fjx2,tx);
 973             fjy2             = _mm256_add_ps(fjy2,ty);
 974             fjz2             = _mm256_add_ps(fjz2,tz);
 975
 976             /**************************
 977              * CALCULATE INTERACTIONS *
 978              **************************/
 979
 980             r23              = _mm256_mul_ps(rsq23,rinv23);
 981             r23              = _mm256_andnot_ps(dummy_mask,r23);
 982
 983             /* EWALD ELECTROSTATICS */
 984
 985             /* Analytical PME correction */
 986             zeta2            = _mm256_mul_ps(beta2,rsq23);
 987             rinv3            = _mm256_mul_ps(rinvsq23,rinv23);
 988             pmecorrF         = gmx_mm256_pmecorrF_ps(zeta2);
 989             felec            = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
 990             felec            = _mm256_mul_ps(qq23,felec);
 991             pmecorrV         = gmx_mm256_pmecorrV_ps(zeta2);
 992             pmecorrV         = _mm256_mul_ps(pmecorrV,beta);
 993             velec            = _mm256_sub_ps(rinv23,pmecorrV);
 994             velec            = _mm256_mul_ps(qq23,velec);
 995
 996             /* Update potential sum for this i atom from the interaction with this j atom. */
 997             velec            = _mm256_andnot_ps(dummy_mask,velec);
 998             velecsum         = _mm256_add_ps(velecsum,velec);
 999
1000             fscal            = felec;
1001
1002             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1003
1004             /* Calculate temporary vectorial force */
1005             tx               = _mm256_mul_ps(fscal,dx23);
1006             ty               = _mm256_mul_ps(fscal,dy23);
1007             tz               = _mm256_mul_ps(fscal,dz23);
1008
1009             /* Update vectorial force */
1010             fix2             = _mm256_add_ps(fix2,tx);
1011             fiy2             = _mm256_add_ps(fiy2,ty);
1012             fiz2             = _mm256_add_ps(fiz2,tz);
1013
1014             fjx3             = _mm256_add_ps(fjx3,tx);
1015             fjy3             = _mm256_add_ps(fjy3,ty);
1016             fjz3             = _mm256_add_ps(fjz3,tz);
1017
1018             /**************************
1019              * CALCULATE INTERACTIONS *
1020              **************************/
1021
1022             r31              = _mm256_mul_ps(rsq31,rinv31);
1023             r31              = _mm256_andnot_ps(dummy_mask,r31);
1024
1025             /* EWALD ELECTROSTATICS */
1026
1027             /* Analytical PME correction */
1028             zeta2            = _mm256_mul_ps(beta2,rsq31);
1029             rinv3            = _mm256_mul_ps(rinvsq31,rinv31);
1030             pmecorrF         = gmx_mm256_pmecorrF_ps(zeta2);
1031             felec            = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1032             felec            = _mm256_mul_ps(qq31,felec);
1033             pmecorrV         = gmx_mm256_pmecorrV_ps(zeta2);
1034             pmecorrV         = _mm256_mul_ps(pmecorrV,beta);
1035             velec            = _mm256_sub_ps(rinv31,pmecorrV);
1036             velec            = _mm256_mul_ps(qq31,velec);
1037
1038             /* Update potential sum for this i atom from the interaction with this j atom. */
1039             velec            = _mm256_andnot_ps(dummy_mask,velec);
1040             velecsum         = _mm256_add_ps(velecsum,velec);
1041
1042             fscal            = felec;
1043
1044             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1045
1046             /* Calculate temporary vectorial force */
1047             tx               = _mm256_mul_ps(fscal,dx31);
1048             ty               = _mm256_mul_ps(fscal,dy31);
1049             tz               = _mm256_mul_ps(fscal,dz31);
1050
1051             /* Update vectorial force */
1052             fix3             = _mm256_add_ps(fix3,tx);
1053             fiy3             = _mm256_add_ps(fiy3,ty);
1054             fiz3             = _mm256_add_ps(fiz3,tz);
1055
1056             fjx1             = _mm256_add_ps(fjx1,tx);
1057             fjy1             = _mm256_add_ps(fjy1,ty);
1058             fjz1             = _mm256_add_ps(fjz1,tz);
1059
1060             /**************************
1061              * CALCULATE INTERACTIONS *
1062              **************************/
1063
1064             r32              = _mm256_mul_ps(rsq32,rinv32);
1065             r32              = _mm256_andnot_ps(dummy_mask,r32);
1066
1067             /* EWALD ELECTROSTATICS */
1068
1069             /* Analytical PME correction */
1070             zeta2            = _mm256_mul_ps(beta2,rsq32);
1071             rinv3            = _mm256_mul_ps(rinvsq32,rinv32);
1072             pmecorrF         = gmx_mm256_pmecorrF_ps(zeta2);
1073             felec            = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1074             felec            = _mm256_mul_ps(qq32,felec);
1075             pmecorrV         = gmx_mm256_pmecorrV_ps(zeta2);
1076             pmecorrV         = _mm256_mul_ps(pmecorrV,beta);
1077             velec            = _mm256_sub_ps(rinv32,pmecorrV);
1078             velec            = _mm256_mul_ps(qq32,velec);
1079
1080             /* Update potential sum for this i atom from the interaction with this j atom. */
1081             velec            = _mm256_andnot_ps(dummy_mask,velec);
1082             velecsum         = _mm256_add_ps(velecsum,velec);
1083
1084             fscal            = felec;
1085
1086             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1087
1088             /* Calculate temporary vectorial force */
1089             tx               = _mm256_mul_ps(fscal,dx32);
1090             ty               = _mm256_mul_ps(fscal,dy32);
1091             tz               = _mm256_mul_ps(fscal,dz32);
1092
1093             /* Update vectorial force */
1094             fix3             = _mm256_add_ps(fix3,tx);
1095             fiy3             = _mm256_add_ps(fiy3,ty);
1096             fiz3             = _mm256_add_ps(fiz3,tz);
1097
1098             fjx2             = _mm256_add_ps(fjx2,tx);
1099             fjy2             = _mm256_add_ps(fjy2,ty);
1100             fjz2             = _mm256_add_ps(fjz2,tz);
1101
1102             /**************************
1103              * CALCULATE INTERACTIONS *
1104              **************************/
1105
1106             r33              = _mm256_mul_ps(rsq33,rinv33);
1107             r33              = _mm256_andnot_ps(dummy_mask,r33);
1108
1109             /* EWALD ELECTROSTATICS */
1110
1111             /* Analytical PME correction */
1112             zeta2            = _mm256_mul_ps(beta2,rsq33);
1113             rinv3            = _mm256_mul_ps(rinvsq33,rinv33);
1114             pmecorrF         = gmx_mm256_pmecorrF_ps(zeta2);
1115             felec            = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1116             felec            = _mm256_mul_ps(qq33,felec);
1117             pmecorrV         = gmx_mm256_pmecorrV_ps(zeta2);
1118             pmecorrV         = _mm256_mul_ps(pmecorrV,beta);
1119             velec            = _mm256_sub_ps(rinv33,pmecorrV);
1120             velec            = _mm256_mul_ps(qq33,velec);
1121
1122             /* Update potential sum for this i atom from the interaction with this j atom. */
1123             velec            = _mm256_andnot_ps(dummy_mask,velec);
1124             velecsum         = _mm256_add_ps(velecsum,velec);
1125
1126             fscal            = felec;
1127
1128             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1129
1130             /* Calculate temporary vectorial force */
1131             tx               = _mm256_mul_ps(fscal,dx33);
1132             ty               = _mm256_mul_ps(fscal,dy33);
1133             tz               = _mm256_mul_ps(fscal,dz33);
1134
1135             /* Update vectorial force */
1136             fix3             = _mm256_add_ps(fix3,tx);
1137             fiy3             = _mm256_add_ps(fiy3,ty);
1138             fiz3             = _mm256_add_ps(fiz3,tz);
1139
1140             fjx3             = _mm256_add_ps(fjx3,tx);
1141             fjy3             = _mm256_add_ps(fjy3,ty);
1142             fjz3             = _mm256_add_ps(fjz3,tz);
1143
1144             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1145             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1146             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1147             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1148             fjptrE             = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
1149             fjptrF             = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
1150             fjptrG             = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
1151             fjptrH             = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
1152
1153             gmx_mm256_decrement_3rvec_8ptr_swizzle_ps(fjptrA+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
1154                                                       fjptrE+DIM,fjptrF+DIM,fjptrG+DIM,fjptrH+DIM,
1155                                                       fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1156
1157             /* Inner loop uses 765 flops */
1158         }
1159
1160         /* End of innermost loop */
1161
1162         gmx_mm256_update_iforce_3atom_swizzle_ps(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1163                                                  f+i_coord_offset+DIM,fshift+i_shift_offset);
1164
1165         ggid                        = gid[iidx];
1166         /* Update potential energies */
1167         gmx_mm256_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
1168
1169         /* Increment number of inner iterations */
1170         inneriter                  += j_index_end - j_index_start;
1171
1172         /* Outer loop uses 19 flops */
1173     }
1174
1175     /* Increment number of outer iterations */
1176     outeriter        += nri;
1177
1178     /* Update outer/inner flops */
1179
1180     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4W4_VF,outeriter*19 + inneriter*765);
1181 }
1182 /*
1183  * Gromacs nonbonded kernel:   nb_kernel_ElecEw_VdwNone_GeomW4W4_F_avx_256_single
1184  * Electrostatics interaction: Ewald
1185  * VdW interaction:            None
1186  * Geometry:                   Water4-Water4
1187  * Calculate force/pot:        Force
1188  */
1189 void
1190 nb_kernel_ElecEw_VdwNone_GeomW4W4_F_avx_256_single
1191                     (t_nblist * gmx_restrict                nlist,
1192                      rvec * gmx_restrict                    xx,
1193                      rvec * gmx_restrict                    ff,
1194                      t_forcerec * gmx_restrict              fr,
1195                      t_mdatoms * gmx_restrict               mdatoms,
1196                      nb_kernel_data_t * gmx_restrict        kernel_data,
1197                      t_nrnb * gmx_restrict                  nrnb)
1198 {
1199     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1200      * just 0 for non-waters.
1201      * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
1202      * jnr indices corresponding to data put in the four positions in the SIMD register.
1203      */
1204     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
1205     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1206     int              jnrA,jnrB,jnrC,jnrD;
1207     int              jnrE,jnrF,jnrG,jnrH;
1208     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1209     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
1210     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1211     int              j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
1212     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
1213     real             rcutoff_scalar;
1214     real             *shiftvec,*fshift,*x,*f;
1215     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
1216     real             scratch[4*DIM];
1217     __m256           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1218     real *           vdwioffsetptr1;
1219     __m256           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1220     real *           vdwioffsetptr2;
1221     __m256           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1222     real *           vdwioffsetptr3;
1223     __m256           ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1224     int              vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D,vdwjidx1E,vdwjidx1F,vdwjidx1G,vdwjidx1H;
1225     __m256           jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1226     int              vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D,vdwjidx2E,vdwjidx2F,vdwjidx2G,vdwjidx2H;
1227     __m256           jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1228     int              vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D,vdwjidx3E,vdwjidx3F,vdwjidx3G,vdwjidx3H;
1229     __m256           jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1230     __m256           dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1231     __m256           dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1232     __m256           dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1233     __m256           dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1234     __m256           dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1235     __m256           dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1236     __m256           dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1237     __m256           dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1238     __m256           dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1239     __m256           velec,felec,velecsum,facel,crf,krf,krf2;
1240     real             *charge;
1241     __m256i          ewitab;
1242     __m128i          ewitab_lo,ewitab_hi;
1243     __m256           ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
1244     __m256           beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
1245     real             *ewtab;
1246     __m256           dummy_mask,cutoff_mask;
1247     __m256           signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
1248     __m256           one     = _mm256_set1_ps(1.0);
1249     __m256           two     = _mm256_set1_ps(2.0);
1250     x                = xx[0];
1251     f                = ff[0];
1252
1253     nri              = nlist->nri;
1254     iinr             = nlist->iinr;
1255     jindex           = nlist->jindex;
1256     jjnr             = nlist->jjnr;
1257     shiftidx         = nlist->shift;
1258     gid              = nlist->gid;
1259     shiftvec         = fr->shift_vec[0];
1260     fshift           = fr->fshift[0];
1261     facel            = _mm256_set1_ps(fr->epsfac);
1262     charge           = mdatoms->chargeA;
1263
1264     sh_ewald         = _mm256_set1_ps(fr->ic->sh_ewald);
1265     beta             = _mm256_set1_ps(fr->ic->ewaldcoeff);
1266     beta2            = _mm256_mul_ps(beta,beta);
1267     beta3            = _mm256_mul_ps(beta,beta2);
1268
1269     ewtab            = fr->ic->tabq_coul_F;
1270     ewtabscale       = _mm256_set1_ps(fr->ic->tabq_scale);
1271     ewtabhalfspace   = _mm256_set1_ps(0.5/fr->ic->tabq_scale);
1272
1273     /* Setup water-specific parameters */
1274     inr              = nlist->iinr[0];
1275     iq1              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
1276     iq2              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
1277     iq3              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+3]));
1278
1279     jq1              = _mm256_set1_ps(charge[inr+1]);
1280     jq2              = _mm256_set1_ps(charge[inr+2]);
1281     jq3              = _mm256_set1_ps(charge[inr+3]);
1282     qq11             = _mm256_mul_ps(iq1,jq1);
1283     qq12             = _mm256_mul_ps(iq1,jq2);
1284     qq13             = _mm256_mul_ps(iq1,jq3);
1285     qq21             = _mm256_mul_ps(iq2,jq1);
1286     qq22             = _mm256_mul_ps(iq2,jq2);
1287     qq23             = _mm256_mul_ps(iq2,jq3);
1288     qq31             = _mm256_mul_ps(iq3,jq1);
1289     qq32             = _mm256_mul_ps(iq3,jq2);
1290     qq33             = _mm256_mul_ps(iq3,jq3);
1291
1292     /* Avoid stupid compiler warnings */
1293     jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
1294     j_coord_offsetA = 0;
1295     j_coord_offsetB = 0;
1296     j_coord_offsetC = 0;
1297     j_coord_offsetD = 0;
1298     j_coord_offsetE = 0;
1299     j_coord_offsetF = 0;
1300     j_coord_offsetG = 0;
1301     j_coord_offsetH = 0;
1302
1303     outeriter        = 0;
1304     inneriter        = 0;
1305
1306     for(iidx=0;iidx<4*DIM;iidx++)
1307     {
1308         scratch[iidx] = 0.0;
1309     }
1310
1311     /* Start outer loop over neighborlists */
1312     for(iidx=0; iidx<nri; iidx++)
1313     {
1314         /* Load shift vector for this list */
1315         i_shift_offset   = DIM*shiftidx[iidx];
1316
1317         /* Load limits for loop over neighbors */
1318         j_index_start    = jindex[iidx];
1319         j_index_end      = jindex[iidx+1];
1320
1321         /* Get outer coordinate index */
1322         inr              = iinr[iidx];
1323         i_coord_offset   = DIM*inr;
1324
1325         /* Load i particle coords and add shift vector */
1326         gmx_mm256_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
1327                                                     &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1328
1329         fix1             = _mm256_setzero_ps();
1330         fiy1             = _mm256_setzero_ps();
1331         fiz1             = _mm256_setzero_ps();
1332         fix2             = _mm256_setzero_ps();
1333         fiy2             = _mm256_setzero_ps();
1334         fiz2             = _mm256_setzero_ps();
1335         fix3             = _mm256_setzero_ps();
1336         fiy3             = _mm256_setzero_ps();
1337         fiz3             = _mm256_setzero_ps();
1338
1339         /* Start inner kernel loop */
1340         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
1341         {
1342
1343             /* Get j neighbor index, and coordinate index */
1344             jnrA             = jjnr[jidx];
1345             jnrB             = jjnr[jidx+1];
1346             jnrC             = jjnr[jidx+2];
1347             jnrD             = jjnr[jidx+3];
1348             jnrE             = jjnr[jidx+4];
1349             jnrF             = jjnr[jidx+5];
1350             jnrG             = jjnr[jidx+6];
1351             jnrH             = jjnr[jidx+7];
1352             j_coord_offsetA  = DIM*jnrA;
1353             j_coord_offsetB  = DIM*jnrB;
1354             j_coord_offsetC  = DIM*jnrC;
1355             j_coord_offsetD  = DIM*jnrD;
1356             j_coord_offsetE  = DIM*jnrE;
1357             j_coord_offsetF  = DIM*jnrF;
1358             j_coord_offsetG  = DIM*jnrG;
1359             j_coord_offsetH  = DIM*jnrH;
1360
1361             /* load j atom coordinates */
1362             gmx_mm256_load_3rvec_8ptr_swizzle_ps(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
1363                                                  x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
1364                                                  x+j_coord_offsetE+DIM,x+j_coord_offsetF+DIM,
1365                                                  x+j_coord_offsetG+DIM,x+j_coord_offsetH+DIM,
1366                                                  &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
1367
1368             /* Calculate displacement vector */
1369             dx11             = _mm256_sub_ps(ix1,jx1);
1370             dy11             = _mm256_sub_ps(iy1,jy1);
1371             dz11             = _mm256_sub_ps(iz1,jz1);
1372             dx12             = _mm256_sub_ps(ix1,jx2);
1373             dy12             = _mm256_sub_ps(iy1,jy2);
1374             dz12             = _mm256_sub_ps(iz1,jz2);
1375             dx13             = _mm256_sub_ps(ix1,jx3);
1376             dy13             = _mm256_sub_ps(iy1,jy3);
1377             dz13             = _mm256_sub_ps(iz1,jz3);
1378             dx21             = _mm256_sub_ps(ix2,jx1);
1379             dy21             = _mm256_sub_ps(iy2,jy1);
1380             dz21             = _mm256_sub_ps(iz2,jz1);
1381             dx22             = _mm256_sub_ps(ix2,jx2);
1382             dy22             = _mm256_sub_ps(iy2,jy2);
1383             dz22             = _mm256_sub_ps(iz2,jz2);
1384             dx23             = _mm256_sub_ps(ix2,jx3);
1385             dy23             = _mm256_sub_ps(iy2,jy3);
1386             dz23             = _mm256_sub_ps(iz2,jz3);
1387             dx31             = _mm256_sub_ps(ix3,jx1);
1388             dy31             = _mm256_sub_ps(iy3,jy1);
1389             dz31             = _mm256_sub_ps(iz3,jz1);
1390             dx32             = _mm256_sub_ps(ix3,jx2);
1391             dy32             = _mm256_sub_ps(iy3,jy2);
1392             dz32             = _mm256_sub_ps(iz3,jz2);
1393             dx33             = _mm256_sub_ps(ix3,jx3);
1394             dy33             = _mm256_sub_ps(iy3,jy3);
1395             dz33             = _mm256_sub_ps(iz3,jz3);
1396
1397             /* Calculate squared distance and things based on it */
1398             rsq11            = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
1399             rsq12            = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
1400             rsq13            = gmx_mm256_calc_rsq_ps(dx13,dy13,dz13);
1401             rsq21            = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
1402             rsq22            = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
1403             rsq23            = gmx_mm256_calc_rsq_ps(dx23,dy23,dz23);
1404             rsq31            = gmx_mm256_calc_rsq_ps(dx31,dy31,dz31);
1405             rsq32            = gmx_mm256_calc_rsq_ps(dx32,dy32,dz32);
1406             rsq33            = gmx_mm256_calc_rsq_ps(dx33,dy33,dz33);
1407
1408             rinv11           = gmx_mm256_invsqrt_ps(rsq11);
1409             rinv12           = gmx_mm256_invsqrt_ps(rsq12);
1410             rinv13           = gmx_mm256_invsqrt_ps(rsq13);
1411             rinv21           = gmx_mm256_invsqrt_ps(rsq21);
1412             rinv22           = gmx_mm256_invsqrt_ps(rsq22);
1413             rinv23           = gmx_mm256_invsqrt_ps(rsq23);
1414             rinv31           = gmx_mm256_invsqrt_ps(rsq31);
1415             rinv32           = gmx_mm256_invsqrt_ps(rsq32);
1416             rinv33           = gmx_mm256_invsqrt_ps(rsq33);
1417
1418             rinvsq11         = _mm256_mul_ps(rinv11,rinv11);
1419             rinvsq12         = _mm256_mul_ps(rinv12,rinv12);
1420             rinvsq13         = _mm256_mul_ps(rinv13,rinv13);
1421             rinvsq21         = _mm256_mul_ps(rinv21,rinv21);
1422             rinvsq22         = _mm256_mul_ps(rinv22,rinv22);
1423             rinvsq23         = _mm256_mul_ps(rinv23,rinv23);
1424             rinvsq31         = _mm256_mul_ps(rinv31,rinv31);
1425             rinvsq32         = _mm256_mul_ps(rinv32,rinv32);
1426             rinvsq33         = _mm256_mul_ps(rinv33,rinv33);
1427
1428             fjx1             = _mm256_setzero_ps();
1429             fjy1             = _mm256_setzero_ps();
1430             fjz1             = _mm256_setzero_ps();
1431             fjx2             = _mm256_setzero_ps();
1432             fjy2             = _mm256_setzero_ps();
1433             fjz2             = _mm256_setzero_ps();
1434             fjx3             = _mm256_setzero_ps();
1435             fjy3             = _mm256_setzero_ps();
1436             fjz3             = _mm256_setzero_ps();
1437
1438             /**************************
1439              * CALCULATE INTERACTIONS *
1440              **************************/
1441
1442             r11              = _mm256_mul_ps(rsq11,rinv11);
1443
1444             /* EWALD ELECTROSTATICS */
1445
1446             /* Analytical PME correction */
1447             zeta2            = _mm256_mul_ps(beta2,rsq11);
1448             rinv3            = _mm256_mul_ps(rinvsq11,rinv11);
1449             pmecorrF         = gmx_mm256_pmecorrF_ps(zeta2);
1450             felec            = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1451             felec            = _mm256_mul_ps(qq11,felec);
1452
1453             fscal            = felec;
1454
1455             /* Calculate temporary vectorial force */
1456             tx               = _mm256_mul_ps(fscal,dx11);
1457             ty               = _mm256_mul_ps(fscal,dy11);
1458             tz               = _mm256_mul_ps(fscal,dz11);
1459
1460             /* Update vectorial force */
1461             fix1             = _mm256_add_ps(fix1,tx);
1462             fiy1             = _mm256_add_ps(fiy1,ty);
1463             fiz1             = _mm256_add_ps(fiz1,tz);
1464
1465             fjx1             = _mm256_add_ps(fjx1,tx);
1466             fjy1             = _mm256_add_ps(fjy1,ty);
1467             fjz1             = _mm256_add_ps(fjz1,tz);
1468
1469             /**************************
1470              * CALCULATE INTERACTIONS *
1471              **************************/
1472
1473             r12              = _mm256_mul_ps(rsq12,rinv12);
1474
1475             /* EWALD ELECTROSTATICS */
1476
1477             /* Analytical PME correction */
1478             zeta2            = _mm256_mul_ps(beta2,rsq12);
1479             rinv3            = _mm256_mul_ps(rinvsq12,rinv12);
1480             pmecorrF         = gmx_mm256_pmecorrF_ps(zeta2);
1481             felec            = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1482             felec            = _mm256_mul_ps(qq12,felec);
1483
1484             fscal            = felec;
1485
1486             /* Calculate temporary vectorial force */
1487             tx               = _mm256_mul_ps(fscal,dx12);
1488             ty               = _mm256_mul_ps(fscal,dy12);
1489             tz               = _mm256_mul_ps(fscal,dz12);
1490
1491             /* Update vectorial force */
1492             fix1             = _mm256_add_ps(fix1,tx);
1493             fiy1             = _mm256_add_ps(fiy1,ty);
1494             fiz1             = _mm256_add_ps(fiz1,tz);
1495
1496             fjx2             = _mm256_add_ps(fjx2,tx);
1497             fjy2             = _mm256_add_ps(fjy2,ty);
1498             fjz2             = _mm256_add_ps(fjz2,tz);
1499
1500             /**************************
1501              * CALCULATE INTERACTIONS *
1502              **************************/
1503
1504             r13              = _mm256_mul_ps(rsq13,rinv13);
1505
1506             /* EWALD ELECTROSTATICS */
1507
1508             /* Analytical PME correction */
1509             zeta2            = _mm256_mul_ps(beta2,rsq13);
1510             rinv3            = _mm256_mul_ps(rinvsq13,rinv13);
1511             pmecorrF         = gmx_mm256_pmecorrF_ps(zeta2);
1512             felec            = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1513             felec            = _mm256_mul_ps(qq13,felec);
1514
1515             fscal            = felec;
1516
1517             /* Calculate temporary vectorial force */
1518             tx               = _mm256_mul_ps(fscal,dx13);
1519             ty               = _mm256_mul_ps(fscal,dy13);
1520             tz               = _mm256_mul_ps(fscal,dz13);
1521
1522             /* Update vectorial force */
1523             fix1             = _mm256_add_ps(fix1,tx);
1524             fiy1             = _mm256_add_ps(fiy1,ty);
1525             fiz1             = _mm256_add_ps(fiz1,tz);
1526
1527             fjx3             = _mm256_add_ps(fjx3,tx);
1528             fjy3             = _mm256_add_ps(fjy3,ty);
1529             fjz3             = _mm256_add_ps(fjz3,tz);
1530
1531             /**************************
1532              * CALCULATE INTERACTIONS *
1533              **************************/
1534
1535             r21              = _mm256_mul_ps(rsq21,rinv21);
1536
1537             /* EWALD ELECTROSTATICS */
1538
1539             /* Analytical PME correction */
1540             zeta2            = _mm256_mul_ps(beta2,rsq21);
1541             rinv3            = _mm256_mul_ps(rinvsq21,rinv21);
1542             pmecorrF         = gmx_mm256_pmecorrF_ps(zeta2);
1543             felec            = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1544             felec            = _mm256_mul_ps(qq21,felec);
1545
1546             fscal            = felec;
1547
1548             /* Calculate temporary vectorial force */
1549             tx               = _mm256_mul_ps(fscal,dx21);
1550             ty               = _mm256_mul_ps(fscal,dy21);
1551             tz               = _mm256_mul_ps(fscal,dz21);
1552
1553             /* Update vectorial force */
1554             fix2             = _mm256_add_ps(fix2,tx);
1555             fiy2             = _mm256_add_ps(fiy2,ty);
1556             fiz2             = _mm256_add_ps(fiz2,tz);
1557
1558             fjx1             = _mm256_add_ps(fjx1,tx);
1559             fjy1             = _mm256_add_ps(fjy1,ty);
1560             fjz1             = _mm256_add_ps(fjz1,tz);
1561
1562             /**************************
1563              * CALCULATE INTERACTIONS *
1564              **************************/
1565
1566             r22              = _mm256_mul_ps(rsq22,rinv22);
1567
1568             /* EWALD ELECTROSTATICS */
1569
1570             /* Analytical PME correction */
1571             zeta2            = _mm256_mul_ps(beta2,rsq22);
1572             rinv3            = _mm256_mul_ps(rinvsq22,rinv22);
1573             pmecorrF         = gmx_mm256_pmecorrF_ps(zeta2);
1574             felec            = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1575             felec            = _mm256_mul_ps(qq22,felec);
1576
1577             fscal            = felec;
1578
1579             /* Calculate temporary vectorial force */
1580             tx               = _mm256_mul_ps(fscal,dx22);
1581             ty               = _mm256_mul_ps(fscal,dy22);
1582             tz               = _mm256_mul_ps(fscal,dz22);
1583
1584             /* Update vectorial force */
1585             fix2             = _mm256_add_ps(fix2,tx);
1586             fiy2             = _mm256_add_ps(fiy2,ty);
1587             fiz2             = _mm256_add_ps(fiz2,tz);
1588
1589             fjx2             = _mm256_add_ps(fjx2,tx);
1590             fjy2             = _mm256_add_ps(fjy2,ty);
1591             fjz2             = _mm256_add_ps(fjz2,tz);
1592
1593             /**************************
1594              * CALCULATE INTERACTIONS *
1595              **************************/
1596
1597             r23              = _mm256_mul_ps(rsq23,rinv23);
1598
1599             /* EWALD ELECTROSTATICS */
1600
1601             /* Analytical PME correction */
1602             zeta2            = _mm256_mul_ps(beta2,rsq23);
1603             rinv3            = _mm256_mul_ps(rinvsq23,rinv23);
1604             pmecorrF         = gmx_mm256_pmecorrF_ps(zeta2);
1605             felec            = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1606             felec            = _mm256_mul_ps(qq23,felec);
1607
1608             fscal            = felec;
1609
1610             /* Calculate temporary vectorial force */
1611             tx               = _mm256_mul_ps(fscal,dx23);
1612             ty               = _mm256_mul_ps(fscal,dy23);
1613             tz               = _mm256_mul_ps(fscal,dz23);
1614
1615             /* Update vectorial force */
1616             fix2             = _mm256_add_ps(fix2,tx);
1617             fiy2             = _mm256_add_ps(fiy2,ty);
1618             fiz2             = _mm256_add_ps(fiz2,tz);
1619
1620             fjx3             = _mm256_add_ps(fjx3,tx);
1621             fjy3             = _mm256_add_ps(fjy3,ty);
1622             fjz3             = _mm256_add_ps(fjz3,tz);
1623
1624             /**************************
1625              * CALCULATE INTERACTIONS *
1626              **************************/
1627
1628             r31              = _mm256_mul_ps(rsq31,rinv31);
1629
1630             /* EWALD ELECTROSTATICS */
1631
1632             /* Analytical PME correction */
1633             zeta2            = _mm256_mul_ps(beta2,rsq31);
1634             rinv3            = _mm256_mul_ps(rinvsq31,rinv31);
1635             pmecorrF         = gmx_mm256_pmecorrF_ps(zeta2);
1636             felec            = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1637             felec            = _mm256_mul_ps(qq31,felec);
1638
1639             fscal            = felec;
1640
1641             /* Calculate temporary vectorial force */
1642             tx               = _mm256_mul_ps(fscal,dx31);
1643             ty               = _mm256_mul_ps(fscal,dy31);
1644             tz               = _mm256_mul_ps(fscal,dz31);
1645
1646             /* Update vectorial force */
1647             fix3             = _mm256_add_ps(fix3,tx);
1648             fiy3             = _mm256_add_ps(fiy3,ty);
1649             fiz3             = _mm256_add_ps(fiz3,tz);
1650
1651             fjx1             = _mm256_add_ps(fjx1,tx);
1652             fjy1             = _mm256_add_ps(fjy1,ty);
1653             fjz1             = _mm256_add_ps(fjz1,tz);
1654
1655             /**************************
1656              * CALCULATE INTERACTIONS *
1657              **************************/
1658
1659             r32              = _mm256_mul_ps(rsq32,rinv32);
1660
1661             /* EWALD ELECTROSTATICS */
1662
1663             /* Analytical PME correction */
1664             zeta2            = _mm256_mul_ps(beta2,rsq32);
1665             rinv3            = _mm256_mul_ps(rinvsq32,rinv32);
1666             pmecorrF         = gmx_mm256_pmecorrF_ps(zeta2);
1667             felec            = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1668             felec            = _mm256_mul_ps(qq32,felec);
1669
1670             fscal            = felec;
1671
1672             /* Calculate temporary vectorial force */
1673             tx               = _mm256_mul_ps(fscal,dx32);
1674             ty               = _mm256_mul_ps(fscal,dy32);
1675             tz               = _mm256_mul_ps(fscal,dz32);
1676
1677             /* Update vectorial force */
1678             fix3             = _mm256_add_ps(fix3,tx);
1679             fiy3             = _mm256_add_ps(fiy3,ty);
1680             fiz3             = _mm256_add_ps(fiz3,tz);
1681
1682             fjx2             = _mm256_add_ps(fjx2,tx);
1683             fjy2             = _mm256_add_ps(fjy2,ty);
1684             fjz2             = _mm256_add_ps(fjz2,tz);
1685
1686             /**************************
1687              * CALCULATE INTERACTIONS *
1688              **************************/
1689
1690             r33              = _mm256_mul_ps(rsq33,rinv33);
1691
1692             /* EWALD ELECTROSTATICS */
1693
1694             /* Analytical PME correction */
1695             zeta2            = _mm256_mul_ps(beta2,rsq33);
1696             rinv3            = _mm256_mul_ps(rinvsq33,rinv33);
1697             pmecorrF         = gmx_mm256_pmecorrF_ps(zeta2);
1698             felec            = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1699             felec            = _mm256_mul_ps(qq33,felec);
1700
1701             fscal            = felec;
1702
1703             /* Calculate temporary vectorial force */
1704             tx               = _mm256_mul_ps(fscal,dx33);
1705             ty               = _mm256_mul_ps(fscal,dy33);
1706             tz               = _mm256_mul_ps(fscal,dz33);
1707
1708             /* Update vectorial force */
1709             fix3             = _mm256_add_ps(fix3,tx);
1710             fiy3             = _mm256_add_ps(fiy3,ty);
1711             fiz3             = _mm256_add_ps(fiz3,tz);
1712
1713             fjx3             = _mm256_add_ps(fjx3,tx);
1714             fjy3             = _mm256_add_ps(fjy3,ty);
1715             fjz3             = _mm256_add_ps(fjz3,tz);
1716
1717             fjptrA             = f+j_coord_offsetA;
1718             fjptrB             = f+j_coord_offsetB;
1719             fjptrC             = f+j_coord_offsetC;
1720             fjptrD             = f+j_coord_offsetD;
1721             fjptrE             = f+j_coord_offsetE;
1722             fjptrF             = f+j_coord_offsetF;
1723             fjptrG             = f+j_coord_offsetG;
1724             fjptrH             = f+j_coord_offsetH;
1725
1726             gmx_mm256_decrement_3rvec_8ptr_swizzle_ps(fjptrA+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
1727                                                       fjptrE+DIM,fjptrF+DIM,fjptrG+DIM,fjptrH+DIM,
1728                                                       fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1729
1730             /* Inner loop uses 504 flops */
1731         }
1732
1733         if(jidx<j_index_end)
1734         {
1735
1736             /* Get j neighbor index, and coordinate index */
1737             jnrlistA         = jjnr[jidx];
1738             jnrlistB         = jjnr[jidx+1];
1739             jnrlistC         = jjnr[jidx+2];
1740             jnrlistD         = jjnr[jidx+3];
1741             jnrlistE         = jjnr[jidx+4];
1742             jnrlistF         = jjnr[jidx+5];
1743             jnrlistG         = jjnr[jidx+6];
1744             jnrlistH         = jjnr[jidx+7];
1745             /* Sign of each element will be negative for non-real atoms.
1746              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1747              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1748              */
1749             dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
1750                                             gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
1751
1752             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
1753             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
1754             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
1755             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
1756             jnrE       = (jnrlistE>=0) ? jnrlistE : 0;
1757             jnrF       = (jnrlistF>=0) ? jnrlistF : 0;
1758             jnrG       = (jnrlistG>=0) ? jnrlistG : 0;
1759             jnrH       = (jnrlistH>=0) ? jnrlistH : 0;
1760             j_coord_offsetA  = DIM*jnrA;
1761             j_coord_offsetB  = DIM*jnrB;
1762             j_coord_offsetC  = DIM*jnrC;
1763             j_coord_offsetD  = DIM*jnrD;
1764             j_coord_offsetE  = DIM*jnrE;
1765             j_coord_offsetF  = DIM*jnrF;
1766             j_coord_offsetG  = DIM*jnrG;
1767             j_coord_offsetH  = DIM*jnrH;
1768
1769             /* load j atom coordinates */
1770             gmx_mm256_load_3rvec_8ptr_swizzle_ps(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
1771                                                  x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
1772                                                  x+j_coord_offsetE+DIM,x+j_coord_offsetF+DIM,
1773                                                  x+j_coord_offsetG+DIM,x+j_coord_offsetH+DIM,
1774                                                  &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
1775
1776             /* Calculate displacement vector */
1777             dx11             = _mm256_sub_ps(ix1,jx1);
1778             dy11             = _mm256_sub_ps(iy1,jy1);
1779             dz11             = _mm256_sub_ps(iz1,jz1);
1780             dx12             = _mm256_sub_ps(ix1,jx2);
1781             dy12             = _mm256_sub_ps(iy1,jy2);
1782             dz12             = _mm256_sub_ps(iz1,jz2);
1783             dx13             = _mm256_sub_ps(ix1,jx3);
1784             dy13             = _mm256_sub_ps(iy1,jy3);
1785             dz13             = _mm256_sub_ps(iz1,jz3);
1786             dx21             = _mm256_sub_ps(ix2,jx1);
1787             dy21             = _mm256_sub_ps(iy2,jy1);
1788             dz21             = _mm256_sub_ps(iz2,jz1);
1789             dx22             = _mm256_sub_ps(ix2,jx2);
1790             dy22             = _mm256_sub_ps(iy2,jy2);
1791             dz22             = _mm256_sub_ps(iz2,jz2);
1792             dx23             = _mm256_sub_ps(ix2,jx3);
1793             dy23             = _mm256_sub_ps(iy2,jy3);
1794             dz23             = _mm256_sub_ps(iz2,jz3);
1795             dx31             = _mm256_sub_ps(ix3,jx1);
1796             dy31             = _mm256_sub_ps(iy3,jy1);
1797             dz31             = _mm256_sub_ps(iz3,jz1);
1798             dx32             = _mm256_sub_ps(ix3,jx2);
1799             dy32             = _mm256_sub_ps(iy3,jy2);
1800             dz32             = _mm256_sub_ps(iz3,jz2);
1801             dx33             = _mm256_sub_ps(ix3,jx3);
1802             dy33             = _mm256_sub_ps(iy3,jy3);
1803             dz33             = _mm256_sub_ps(iz3,jz3);
1804
1805             /* Calculate squared distance and things based on it */
1806             rsq11            = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
1807             rsq12            = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
1808             rsq13            = gmx_mm256_calc_rsq_ps(dx13,dy13,dz13);
1809             rsq21            = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
1810             rsq22            = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
1811             rsq23            = gmx_mm256_calc_rsq_ps(dx23,dy23,dz23);
1812             rsq31            = gmx_mm256_calc_rsq_ps(dx31,dy31,dz31);
1813             rsq32            = gmx_mm256_calc_rsq_ps(dx32,dy32,dz32);
1814             rsq33            = gmx_mm256_calc_rsq_ps(dx33,dy33,dz33);
1815
1816             rinv11           = gmx_mm256_invsqrt_ps(rsq11);
1817             rinv12           = gmx_mm256_invsqrt_ps(rsq12);
1818             rinv13           = gmx_mm256_invsqrt_ps(rsq13);
1819             rinv21           = gmx_mm256_invsqrt_ps(rsq21);
1820             rinv22           = gmx_mm256_invsqrt_ps(rsq22);
1821             rinv23           = gmx_mm256_invsqrt_ps(rsq23);
1822             rinv31           = gmx_mm256_invsqrt_ps(rsq31);
1823             rinv32           = gmx_mm256_invsqrt_ps(rsq32);
1824             rinv33           = gmx_mm256_invsqrt_ps(rsq33);
1825
1826             rinvsq11         = _mm256_mul_ps(rinv11,rinv11);
1827             rinvsq12         = _mm256_mul_ps(rinv12,rinv12);
1828             rinvsq13         = _mm256_mul_ps(rinv13,rinv13);
1829             rinvsq21         = _mm256_mul_ps(rinv21,rinv21);
1830             rinvsq22         = _mm256_mul_ps(rinv22,rinv22);
1831             rinvsq23         = _mm256_mul_ps(rinv23,rinv23);
1832             rinvsq31         = _mm256_mul_ps(rinv31,rinv31);
1833             rinvsq32         = _mm256_mul_ps(rinv32,rinv32);
1834             rinvsq33         = _mm256_mul_ps(rinv33,rinv33);
1835
1836             fjx1             = _mm256_setzero_ps();
1837             fjy1             = _mm256_setzero_ps();
1838             fjz1             = _mm256_setzero_ps();
1839             fjx2             = _mm256_setzero_ps();
1840             fjy2             = _mm256_setzero_ps();
1841             fjz2             = _mm256_setzero_ps();
1842             fjx3             = _mm256_setzero_ps();
1843             fjy3             = _mm256_setzero_ps();
1844             fjz3             = _mm256_setzero_ps();
1845
1846             /**************************
1847              * CALCULATE INTERACTIONS *
1848              **************************/
1849
1850             r11              = _mm256_mul_ps(rsq11,rinv11);
1851             r11              = _mm256_andnot_ps(dummy_mask,r11);
1852
1853             /* EWALD ELECTROSTATICS */
1854
1855             /* Analytical PME correction */
1856             zeta2            = _mm256_mul_ps(beta2,rsq11);
1857             rinv3            = _mm256_mul_ps(rinvsq11,rinv11);
1858             pmecorrF         = gmx_mm256_pmecorrF_ps(zeta2);
1859             felec            = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1860             felec            = _mm256_mul_ps(qq11,felec);
1861
1862             fscal            = felec;
1863
1864             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1865
1866             /* Calculate temporary vectorial force */
1867             tx               = _mm256_mul_ps(fscal,dx11);
1868             ty               = _mm256_mul_ps(fscal,dy11);
1869             tz               = _mm256_mul_ps(fscal,dz11);
1870
1871             /* Update vectorial force */
1872             fix1             = _mm256_add_ps(fix1,tx);
1873             fiy1             = _mm256_add_ps(fiy1,ty);
1874             fiz1             = _mm256_add_ps(fiz1,tz);
1875
1876             fjx1             = _mm256_add_ps(fjx1,tx);
1877             fjy1             = _mm256_add_ps(fjy1,ty);
1878             fjz1             = _mm256_add_ps(fjz1,tz);
1879
1880             /**************************
1881              * CALCULATE INTERACTIONS *
1882              **************************/
1883
1884             r12              = _mm256_mul_ps(rsq12,rinv12);
1885             r12              = _mm256_andnot_ps(dummy_mask,r12);
1886
1887             /* EWALD ELECTROSTATICS */
1888
1889             /* Analytical PME correction */
1890             zeta2            = _mm256_mul_ps(beta2,rsq12);
1891             rinv3            = _mm256_mul_ps(rinvsq12,rinv12);
1892             pmecorrF         = gmx_mm256_pmecorrF_ps(zeta2);
1893             felec            = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1894             felec            = _mm256_mul_ps(qq12,felec);
1895
1896             fscal            = felec;
1897
1898             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1899
1900             /* Calculate temporary vectorial force */
1901             tx               = _mm256_mul_ps(fscal,dx12);
1902             ty               = _mm256_mul_ps(fscal,dy12);
1903             tz               = _mm256_mul_ps(fscal,dz12);
1904
1905             /* Update vectorial force */
1906             fix1             = _mm256_add_ps(fix1,tx);
1907             fiy1             = _mm256_add_ps(fiy1,ty);
1908             fiz1             = _mm256_add_ps(fiz1,tz);
1909
1910             fjx2             = _mm256_add_ps(fjx2,tx);
1911             fjy2             = _mm256_add_ps(fjy2,ty);
1912             fjz2             = _mm256_add_ps(fjz2,tz);
1913
1914             /**************************
1915              * CALCULATE INTERACTIONS *
1916              **************************/
1917
1918             r13              = _mm256_mul_ps(rsq13,rinv13);
1919             r13              = _mm256_andnot_ps(dummy_mask,r13);
1920
1921             /* EWALD ELECTROSTATICS */
1922
1923             /* Analytical PME correction */
1924             zeta2            = _mm256_mul_ps(beta2,rsq13);
1925             rinv3            = _mm256_mul_ps(rinvsq13,rinv13);
1926             pmecorrF         = gmx_mm256_pmecorrF_ps(zeta2);
1927             felec            = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1928             felec            = _mm256_mul_ps(qq13,felec);
1929
1930             fscal            = felec;
1931
1932             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1933
1934             /* Calculate temporary vectorial force */
1935             tx               = _mm256_mul_ps(fscal,dx13);
1936             ty               = _mm256_mul_ps(fscal,dy13);
1937             tz               = _mm256_mul_ps(fscal,dz13);
1938
1939             /* Update vectorial force */
1940             fix1             = _mm256_add_ps(fix1,tx);
1941             fiy1             = _mm256_add_ps(fiy1,ty);
1942             fiz1             = _mm256_add_ps(fiz1,tz);
1943
1944             fjx3             = _mm256_add_ps(fjx3,tx);
1945             fjy3             = _mm256_add_ps(fjy3,ty);
1946             fjz3             = _mm256_add_ps(fjz3,tz);
1947
1948             /**************************
1949              * CALCULATE INTERACTIONS *
1950              **************************/
1951
1952             r21              = _mm256_mul_ps(rsq21,rinv21);
1953             r21              = _mm256_andnot_ps(dummy_mask,r21);
1954
1955             /* EWALD ELECTROSTATICS */
1956
1957             /* Analytical PME correction */
1958             zeta2            = _mm256_mul_ps(beta2,rsq21);
1959             rinv3            = _mm256_mul_ps(rinvsq21,rinv21);
1960             pmecorrF         = gmx_mm256_pmecorrF_ps(zeta2);
1961             felec            = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1962             felec            = _mm256_mul_ps(qq21,felec);
1963
1964             fscal            = felec;
1965
1966             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1967
1968             /* Calculate temporary vectorial force */
1969             tx               = _mm256_mul_ps(fscal,dx21);
1970             ty               = _mm256_mul_ps(fscal,dy21);
1971             tz               = _mm256_mul_ps(fscal,dz21);
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             fjx1             = _mm256_add_ps(fjx1,tx);
1979             fjy1             = _mm256_add_ps(fjy1,ty);
1980             fjz1             = _mm256_add_ps(fjz1,tz);
1981
1982             /**************************
1983              * CALCULATE INTERACTIONS *
1984              **************************/
1985
1986             r22              = _mm256_mul_ps(rsq22,rinv22);
1987             r22              = _mm256_andnot_ps(dummy_mask,r22);
1988
1989             /* EWALD ELECTROSTATICS */
1990
1991             /* Analytical PME correction */
1992             zeta2            = _mm256_mul_ps(beta2,rsq22);
1993             rinv3            = _mm256_mul_ps(rinvsq22,rinv22);
1994             pmecorrF         = gmx_mm256_pmecorrF_ps(zeta2);
1995             felec            = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1996             felec            = _mm256_mul_ps(qq22,felec);
1997
1998             fscal            = felec;
1999
2000             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
2001
2002             /* Calculate temporary vectorial force */
2003             tx               = _mm256_mul_ps(fscal,dx22);
2004             ty               = _mm256_mul_ps(fscal,dy22);
2005             tz               = _mm256_mul_ps(fscal,dz22);
2006
2007             /* Update vectorial force */
2008             fix2             = _mm256_add_ps(fix2,tx);
2009             fiy2             = _mm256_add_ps(fiy2,ty);
2010             fiz2             = _mm256_add_ps(fiz2,tz);
2011
2012             fjx2             = _mm256_add_ps(fjx2,tx);
2013             fjy2             = _mm256_add_ps(fjy2,ty);
2014             fjz2             = _mm256_add_ps(fjz2,tz);
2015
2016             /**************************
2017              * CALCULATE INTERACTIONS *
2018              **************************/
2019
2020             r23              = _mm256_mul_ps(rsq23,rinv23);
2021             r23              = _mm256_andnot_ps(dummy_mask,r23);
2022
2023             /* EWALD ELECTROSTATICS */
2024
2025             /* Analytical PME correction */
2026             zeta2            = _mm256_mul_ps(beta2,rsq23);
2027             rinv3            = _mm256_mul_ps(rinvsq23,rinv23);
2028             pmecorrF         = gmx_mm256_pmecorrF_ps(zeta2);
2029             felec            = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
2030             felec            = _mm256_mul_ps(qq23,felec);
2031
2032             fscal            = felec;
2033
2034             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
2035
2036             /* Calculate temporary vectorial force */
2037             tx               = _mm256_mul_ps(fscal,dx23);
2038             ty               = _mm256_mul_ps(fscal,dy23);
2039             tz               = _mm256_mul_ps(fscal,dz23);
2040
2041             /* Update vectorial force */
2042             fix2             = _mm256_add_ps(fix2,tx);
2043             fiy2             = _mm256_add_ps(fiy2,ty);
2044             fiz2             = _mm256_add_ps(fiz2,tz);
2045
2046             fjx3             = _mm256_add_ps(fjx3,tx);
2047             fjy3             = _mm256_add_ps(fjy3,ty);
2048             fjz3             = _mm256_add_ps(fjz3,tz);
2049
2050             /**************************
2051              * CALCULATE INTERACTIONS *
2052              **************************/
2053
2054             r31              = _mm256_mul_ps(rsq31,rinv31);
2055             r31              = _mm256_andnot_ps(dummy_mask,r31);
2056
2057             /* EWALD ELECTROSTATICS */
2058
2059             /* Analytical PME correction */
2060             zeta2            = _mm256_mul_ps(beta2,rsq31);
2061             rinv3            = _mm256_mul_ps(rinvsq31,rinv31);
2062             pmecorrF         = gmx_mm256_pmecorrF_ps(zeta2);
2063             felec            = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
2064             felec            = _mm256_mul_ps(qq31,felec);
2065
2066             fscal            = felec;
2067
2068             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
2069
2070             /* Calculate temporary vectorial force */
2071             tx               = _mm256_mul_ps(fscal,dx31);
2072             ty               = _mm256_mul_ps(fscal,dy31);
2073             tz               = _mm256_mul_ps(fscal,dz31);
2074
2075             /* Update vectorial force */
2076             fix3             = _mm256_add_ps(fix3,tx);
2077             fiy3             = _mm256_add_ps(fiy3,ty);
2078             fiz3             = _mm256_add_ps(fiz3,tz);
2079
2080             fjx1             = _mm256_add_ps(fjx1,tx);
2081             fjy1             = _mm256_add_ps(fjy1,ty);
2082             fjz1             = _mm256_add_ps(fjz1,tz);
2083
2084             /**************************
2085              * CALCULATE INTERACTIONS *
2086              **************************/
2087
2088             r32              = _mm256_mul_ps(rsq32,rinv32);
2089             r32              = _mm256_andnot_ps(dummy_mask,r32);
2090
2091             /* EWALD ELECTROSTATICS */
2092
2093             /* Analytical PME correction */
2094             zeta2            = _mm256_mul_ps(beta2,rsq32);
2095             rinv3            = _mm256_mul_ps(rinvsq32,rinv32);
2096             pmecorrF         = gmx_mm256_pmecorrF_ps(zeta2);
2097             felec            = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
2098             felec            = _mm256_mul_ps(qq32,felec);
2099
2100             fscal            = felec;
2101
2102             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
2103
2104             /* Calculate temporary vectorial force */
2105             tx               = _mm256_mul_ps(fscal,dx32);
2106             ty               = _mm256_mul_ps(fscal,dy32);
2107             tz               = _mm256_mul_ps(fscal,dz32);
2108
2109             /* Update vectorial force */
2110             fix3             = _mm256_add_ps(fix3,tx);
2111             fiy3             = _mm256_add_ps(fiy3,ty);
2112             fiz3             = _mm256_add_ps(fiz3,tz);
2113
2114             fjx2             = _mm256_add_ps(fjx2,tx);
2115             fjy2             = _mm256_add_ps(fjy2,ty);
2116             fjz2             = _mm256_add_ps(fjz2,tz);
2117
2118             /**************************
2119              * CALCULATE INTERACTIONS *
2120              **************************/
2121
2122             r33              = _mm256_mul_ps(rsq33,rinv33);
2123             r33              = _mm256_andnot_ps(dummy_mask,r33);
2124
2125             /* EWALD ELECTROSTATICS */
2126
2127             /* Analytical PME correction */
2128             zeta2            = _mm256_mul_ps(beta2,rsq33);
2129             rinv3            = _mm256_mul_ps(rinvsq33,rinv33);
2130             pmecorrF         = gmx_mm256_pmecorrF_ps(zeta2);
2131             felec            = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
2132             felec            = _mm256_mul_ps(qq33,felec);
2133
2134             fscal            = felec;
2135
2136             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
2137
2138             /* Calculate temporary vectorial force */
2139             tx               = _mm256_mul_ps(fscal,dx33);
2140             ty               = _mm256_mul_ps(fscal,dy33);
2141             tz               = _mm256_mul_ps(fscal,dz33);
2142
2143             /* Update vectorial force */
2144             fix3             = _mm256_add_ps(fix3,tx);
2145             fiy3             = _mm256_add_ps(fiy3,ty);
2146             fiz3             = _mm256_add_ps(fiz3,tz);
2147
2148             fjx3             = _mm256_add_ps(fjx3,tx);
2149             fjy3             = _mm256_add_ps(fjy3,ty);
2150             fjz3             = _mm256_add_ps(fjz3,tz);
2151
2152             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
2153             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
2154             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
2155             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
2156             fjptrE             = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
2157             fjptrF             = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
2158             fjptrG             = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
2159             fjptrH             = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
2160
2161             gmx_mm256_decrement_3rvec_8ptr_swizzle_ps(fjptrA+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
2162                                                       fjptrE+DIM,fjptrF+DIM,fjptrG+DIM,fjptrH+DIM,
2163                                                       fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2164
2165             /* Inner loop uses 513 flops */
2166         }
2167
2168         /* End of innermost loop */
2169
2170         gmx_mm256_update_iforce_3atom_swizzle_ps(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
2171                                                  f+i_coord_offset+DIM,fshift+i_shift_offset);
2172
2173         /* Increment number of inner iterations */
2174         inneriter                  += j_index_end - j_index_start;
2175
2176         /* Outer loop uses 18 flops */
2177     }
2178
2179     /* Increment number of outer iterations */
2180     outeriter        += nri;
2181
2182     /* Update outer/inner flops */
2183
2184     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4W4_F,outeriter*18 + inneriter*513);
2185 }