src/gmxlib/nonbonded/nb_kernel_avx_256_double/nb_kernel_ElecRFCut_VdwLJSh_GeomW4W4_avx_256_double.c

   1 /*
   2  * Note: this file was generated by the Gromacs avx_256_double kernel generator.
   3  *
   4  *                This source code is part of
   5  *
   6  *                 G   R   O   M   A   C   S
   7  *
   8  * Copyright (c) 2001-2012, The GROMACS Development Team
   9  *
  10  * Gromacs is a library for molecular simulation and trajectory analysis,
  11  * written by Erik Lindahl, David van der Spoel, Berk Hess, and others - for
  12  * a full list of developers and information, check out http://www.gromacs.org
  13  *
  14  * This program is free software; you can redistribute it and/or modify it under
  15  * the terms of the GNU Lesser General Public License as published by the Free
  16  * Software Foundation; either version 2 of the License, or (at your option) any
  17  * later version.
  18  *
  19  * To help fund GROMACS development, we humbly ask that you cite
  20  * the papers people have written on it - you can find them on the website.
  21  */
  22 #ifdef HAVE_CONFIG_H
  23 #include <config.h>
  24 #endif
  25
  26 #include <math.h>
  27
  28 #include "../nb_kernel.h"
  29 #include "types/simple.h"
  30 #include "vec.h"
  31 #include "nrnb.h"
  32
  33 #include "gmx_math_x86_avx_256_double.h"
  34 #include "kernelutil_x86_avx_256_double.h"
  35
  36 /*
  37  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwLJSh_GeomW4W4_VF_avx_256_double
  38  * Electrostatics interaction: ReactionField
  39  * VdW interaction:            LennardJones
  40  * Geometry:                   Water4-Water4
  41  * Calculate force/pot:        PotentialAndForce
  42  */
  43 void
  44 nb_kernel_ElecRFCut_VdwLJSh_GeomW4W4_VF_avx_256_double
  45                     (t_nblist * gmx_restrict                nlist,
  46                      rvec * gmx_restrict                    xx,
  47                      rvec * gmx_restrict                    ff,
  48                      t_forcerec * gmx_restrict              fr,
  49                      t_mdatoms * gmx_restrict               mdatoms,
  50                      nb_kernel_data_t * gmx_restrict        kernel_data,
  51                      t_nrnb * gmx_restrict                  nrnb)
  52 {
  53     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  54      * just 0 for non-waters.
  55      * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
  56      * jnr indices corresponding to data put in the four positions in the SIMD register.
  57      */
  58     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  59     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  60     int              jnrA,jnrB,jnrC,jnrD;
  61     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
  62     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
  63     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  64     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  65     real             rcutoff_scalar;
  66     real             *shiftvec,*fshift,*x,*f;
  67     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
  68     real             scratch[4*DIM];
  69     __m256d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  70     real *           vdwioffsetptr0;
  71     __m256d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  72     real *           vdwioffsetptr1;
  73     __m256d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  74     real *           vdwioffsetptr2;
  75     __m256d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  76     real *           vdwioffsetptr3;
  77     __m256d          ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  78     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
  79     __m256d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  80     int              vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
  81     __m256d          jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  82     int              vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
  83     __m256d          jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  84     int              vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
  85     __m256d          jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
  86     __m256d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  87     __m256d          dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
  88     __m256d          dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
  89     __m256d          dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
  90     __m256d          dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
  91     __m256d          dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
  92     __m256d          dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
  93     __m256d          dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
  94     __m256d          dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
  95     __m256d          dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
  96     __m256d          velec,felec,velecsum,facel,crf,krf,krf2;
  97     real             *charge;
  98     int              nvdwtype;
  99     __m256d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 100     int              *vdwtype;
 101     real             *vdwparam;
 102     __m256d          one_sixth   = _mm256_set1_pd(1.0/6.0);
 103     __m256d          one_twelfth = _mm256_set1_pd(1.0/12.0);
 104     __m256d          dummy_mask,cutoff_mask;
 105     __m128           tmpmask0,tmpmask1;
 106     __m256d          signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
 107     __m256d          one     = _mm256_set1_pd(1.0);
 108     __m256d          two     = _mm256_set1_pd(2.0);
 109     x                = xx[0];
 110     f                = ff[0];
 111
 112     nri              = nlist->nri;
 113     iinr             = nlist->iinr;
 114     jindex           = nlist->jindex;
 115     jjnr             = nlist->jjnr;
 116     shiftidx         = nlist->shift;
 117     gid              = nlist->gid;
 118     shiftvec         = fr->shift_vec[0];
 119     fshift           = fr->fshift[0];
 120     facel            = _mm256_set1_pd(fr->epsfac);
 121     charge           = mdatoms->chargeA;
 122     krf              = _mm256_set1_pd(fr->ic->k_rf);
 123     krf2             = _mm256_set1_pd(fr->ic->k_rf*2.0);
 124     crf              = _mm256_set1_pd(fr->ic->c_rf);
 125     nvdwtype         = fr->ntype;
 126     vdwparam         = fr->nbfp;
 127     vdwtype          = mdatoms->typeA;
 128
 129     /* Setup water-specific parameters */
 130     inr              = nlist->iinr[0];
 131     iq1              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
 132     iq2              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
 133     iq3              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+3]));
 134     vdwioffsetptr0   = vdwparam+2*nvdwtype*vdwtype[inr+0];
 135
 136     jq1              = _mm256_set1_pd(charge[inr+1]);
 137     jq2              = _mm256_set1_pd(charge[inr+2]);
 138     jq3              = _mm256_set1_pd(charge[inr+3]);
 139     vdwjidx0A        = 2*vdwtype[inr+0];
 140     c6_00            = _mm256_set1_pd(vdwioffsetptr0[vdwjidx0A]);
 141     c12_00           = _mm256_set1_pd(vdwioffsetptr0[vdwjidx0A+1]);
 142     qq11             = _mm256_mul_pd(iq1,jq1);
 143     qq12             = _mm256_mul_pd(iq1,jq2);
 144     qq13             = _mm256_mul_pd(iq1,jq3);
 145     qq21             = _mm256_mul_pd(iq2,jq1);
 146     qq22             = _mm256_mul_pd(iq2,jq2);
 147     qq23             = _mm256_mul_pd(iq2,jq3);
 148     qq31             = _mm256_mul_pd(iq3,jq1);
 149     qq32             = _mm256_mul_pd(iq3,jq2);
 150     qq33             = _mm256_mul_pd(iq3,jq3);
 151
 152     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 153     rcutoff_scalar   = fr->rcoulomb;
 154     rcutoff          = _mm256_set1_pd(rcutoff_scalar);
 155     rcutoff2         = _mm256_mul_pd(rcutoff,rcutoff);
 156
 157     sh_vdw_invrcut6  = _mm256_set1_pd(fr->ic->sh_invrc6);
 158     rvdw             = _mm256_set1_pd(fr->rvdw);
 159
 160     /* Avoid stupid compiler warnings */
 161     jnrA = jnrB = jnrC = jnrD = 0;
 162     j_coord_offsetA = 0;
 163     j_coord_offsetB = 0;
 164     j_coord_offsetC = 0;
 165     j_coord_offsetD = 0;
 166
 167     outeriter        = 0;
 168     inneriter        = 0;
 169
 170     for(iidx=0;iidx<4*DIM;iidx++)
 171     {
 172         scratch[iidx] = 0.0;
 173     }
 174
 175     /* Start outer loop over neighborlists */
 176     for(iidx=0; iidx<nri; iidx++)
 177     {
 178         /* Load shift vector for this list */
 179         i_shift_offset   = DIM*shiftidx[iidx];
 180
 181         /* Load limits for loop over neighbors */
 182         j_index_start    = jindex[iidx];
 183         j_index_end      = jindex[iidx+1];
 184
 185         /* Get outer coordinate index */
 186         inr              = iinr[iidx];
 187         i_coord_offset   = DIM*inr;
 188
 189         /* Load i particle coords and add shift vector */
 190         gmx_mm256_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
 191                                                     &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 192
 193         fix0             = _mm256_setzero_pd();
 194         fiy0             = _mm256_setzero_pd();
 195         fiz0             = _mm256_setzero_pd();
 196         fix1             = _mm256_setzero_pd();
 197         fiy1             = _mm256_setzero_pd();
 198         fiz1             = _mm256_setzero_pd();
 199         fix2             = _mm256_setzero_pd();
 200         fiy2             = _mm256_setzero_pd();
 201         fiz2             = _mm256_setzero_pd();
 202         fix3             = _mm256_setzero_pd();
 203         fiy3             = _mm256_setzero_pd();
 204         fiz3             = _mm256_setzero_pd();
 205
 206         /* Reset potential sums */
 207         velecsum         = _mm256_setzero_pd();
 208         vvdwsum          = _mm256_setzero_pd();
 209
 210         /* Start inner kernel loop */
 211         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 212         {
 213
 214             /* Get j neighbor index, and coordinate index */
 215             jnrA             = jjnr[jidx];
 216             jnrB             = jjnr[jidx+1];
 217             jnrC             = jjnr[jidx+2];
 218             jnrD             = jjnr[jidx+3];
 219             j_coord_offsetA  = DIM*jnrA;
 220             j_coord_offsetB  = DIM*jnrB;
 221             j_coord_offsetC  = DIM*jnrC;
 222             j_coord_offsetD  = DIM*jnrD;
 223
 224             /* load j atom coordinates */
 225             gmx_mm256_load_4rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 226                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 227                                                  &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
 228                                                  &jy2,&jz2,&jx3,&jy3,&jz3);
 229
 230             /* Calculate displacement vector */
 231             dx00             = _mm256_sub_pd(ix0,jx0);
 232             dy00             = _mm256_sub_pd(iy0,jy0);
 233             dz00             = _mm256_sub_pd(iz0,jz0);
 234             dx11             = _mm256_sub_pd(ix1,jx1);
 235             dy11             = _mm256_sub_pd(iy1,jy1);
 236             dz11             = _mm256_sub_pd(iz1,jz1);
 237             dx12             = _mm256_sub_pd(ix1,jx2);
 238             dy12             = _mm256_sub_pd(iy1,jy2);
 239             dz12             = _mm256_sub_pd(iz1,jz2);
 240             dx13             = _mm256_sub_pd(ix1,jx3);
 241             dy13             = _mm256_sub_pd(iy1,jy3);
 242             dz13             = _mm256_sub_pd(iz1,jz3);
 243             dx21             = _mm256_sub_pd(ix2,jx1);
 244             dy21             = _mm256_sub_pd(iy2,jy1);
 245             dz21             = _mm256_sub_pd(iz2,jz1);
 246             dx22             = _mm256_sub_pd(ix2,jx2);
 247             dy22             = _mm256_sub_pd(iy2,jy2);
 248             dz22             = _mm256_sub_pd(iz2,jz2);
 249             dx23             = _mm256_sub_pd(ix2,jx3);
 250             dy23             = _mm256_sub_pd(iy2,jy3);
 251             dz23             = _mm256_sub_pd(iz2,jz3);
 252             dx31             = _mm256_sub_pd(ix3,jx1);
 253             dy31             = _mm256_sub_pd(iy3,jy1);
 254             dz31             = _mm256_sub_pd(iz3,jz1);
 255             dx32             = _mm256_sub_pd(ix3,jx2);
 256             dy32             = _mm256_sub_pd(iy3,jy2);
 257             dz32             = _mm256_sub_pd(iz3,jz2);
 258             dx33             = _mm256_sub_pd(ix3,jx3);
 259             dy33             = _mm256_sub_pd(iy3,jy3);
 260             dz33             = _mm256_sub_pd(iz3,jz3);
 261
 262             /* Calculate squared distance and things based on it */
 263             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
 264             rsq11            = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
 265             rsq12            = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
 266             rsq13            = gmx_mm256_calc_rsq_pd(dx13,dy13,dz13);
 267             rsq21            = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
 268             rsq22            = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
 269             rsq23            = gmx_mm256_calc_rsq_pd(dx23,dy23,dz23);
 270             rsq31            = gmx_mm256_calc_rsq_pd(dx31,dy31,dz31);
 271             rsq32            = gmx_mm256_calc_rsq_pd(dx32,dy32,dz32);
 272             rsq33            = gmx_mm256_calc_rsq_pd(dx33,dy33,dz33);
 273
 274             rinv11           = gmx_mm256_invsqrt_pd(rsq11);
 275             rinv12           = gmx_mm256_invsqrt_pd(rsq12);
 276             rinv13           = gmx_mm256_invsqrt_pd(rsq13);
 277             rinv21           = gmx_mm256_invsqrt_pd(rsq21);
 278             rinv22           = gmx_mm256_invsqrt_pd(rsq22);
 279             rinv23           = gmx_mm256_invsqrt_pd(rsq23);
 280             rinv31           = gmx_mm256_invsqrt_pd(rsq31);
 281             rinv32           = gmx_mm256_invsqrt_pd(rsq32);
 282             rinv33           = gmx_mm256_invsqrt_pd(rsq33);
 283
 284             rinvsq00         = gmx_mm256_inv_pd(rsq00);
 285             rinvsq11         = _mm256_mul_pd(rinv11,rinv11);
 286             rinvsq12         = _mm256_mul_pd(rinv12,rinv12);
 287             rinvsq13         = _mm256_mul_pd(rinv13,rinv13);
 288             rinvsq21         = _mm256_mul_pd(rinv21,rinv21);
 289             rinvsq22         = _mm256_mul_pd(rinv22,rinv22);
 290             rinvsq23         = _mm256_mul_pd(rinv23,rinv23);
 291             rinvsq31         = _mm256_mul_pd(rinv31,rinv31);
 292             rinvsq32         = _mm256_mul_pd(rinv32,rinv32);
 293             rinvsq33         = _mm256_mul_pd(rinv33,rinv33);
 294
 295             fjx0             = _mm256_setzero_pd();
 296             fjy0             = _mm256_setzero_pd();
 297             fjz0             = _mm256_setzero_pd();
 298             fjx1             = _mm256_setzero_pd();
 299             fjy1             = _mm256_setzero_pd();
 300             fjz1             = _mm256_setzero_pd();
 301             fjx2             = _mm256_setzero_pd();
 302             fjy2             = _mm256_setzero_pd();
 303             fjz2             = _mm256_setzero_pd();
 304             fjx3             = _mm256_setzero_pd();
 305             fjy3             = _mm256_setzero_pd();
 306             fjz3             = _mm256_setzero_pd();
 307
 308             /**************************
 309              * CALCULATE INTERACTIONS *
 310              **************************/
 311
 312             if (gmx_mm256_any_lt(rsq00,rcutoff2))
 313             {
 314
 315             /* LENNARD-JONES DISPERSION/REPULSION */
 316
 317             rinvsix          = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 318             vvdw6            = _mm256_mul_pd(c6_00,rinvsix);
 319             vvdw12           = _mm256_mul_pd(c12_00,_mm256_mul_pd(rinvsix,rinvsix));
 320             vvdw             = _mm256_sub_pd(_mm256_mul_pd( _mm256_sub_pd(vvdw12 , _mm256_mul_pd(c12_00,_mm256_mul_pd(sh_vdw_invrcut6,sh_vdw_invrcut6))), one_twelfth) ,
 321                                           _mm256_mul_pd( _mm256_sub_pd(vvdw6,_mm256_mul_pd(c6_00,sh_vdw_invrcut6)),one_sixth));
 322             fvdw             = _mm256_mul_pd(_mm256_sub_pd(vvdw12,vvdw6),rinvsq00);
 323
 324             cutoff_mask      = _mm256_cmp_pd(rsq00,rcutoff2,_CMP_LT_OQ);
 325
 326             /* Update potential sum for this i atom from the interaction with this j atom. */
 327             vvdw             = _mm256_and_pd(vvdw,cutoff_mask);
 328             vvdwsum          = _mm256_add_pd(vvdwsum,vvdw);
 329
 330             fscal            = fvdw;
 331
 332             fscal            = _mm256_and_pd(fscal,cutoff_mask);
 333
 334             /* Calculate temporary vectorial force */
 335             tx               = _mm256_mul_pd(fscal,dx00);
 336             ty               = _mm256_mul_pd(fscal,dy00);
 337             tz               = _mm256_mul_pd(fscal,dz00);
 338
 339             /* Update vectorial force */
 340             fix0             = _mm256_add_pd(fix0,tx);
 341             fiy0             = _mm256_add_pd(fiy0,ty);
 342             fiz0             = _mm256_add_pd(fiz0,tz);
 343
 344             fjx0             = _mm256_add_pd(fjx0,tx);
 345             fjy0             = _mm256_add_pd(fjy0,ty);
 346             fjz0             = _mm256_add_pd(fjz0,tz);
 347
 348             }
 349
 350             /**************************
 351              * CALCULATE INTERACTIONS *
 352              **************************/
 353
 354             if (gmx_mm256_any_lt(rsq11,rcutoff2))
 355             {
 356
 357             /* REACTION-FIELD ELECTROSTATICS */
 358             velec            = _mm256_mul_pd(qq11,_mm256_sub_pd(_mm256_add_pd(rinv11,_mm256_mul_pd(krf,rsq11)),crf));
 359             felec            = _mm256_mul_pd(qq11,_mm256_sub_pd(_mm256_mul_pd(rinv11,rinvsq11),krf2));
 360
 361             cutoff_mask      = _mm256_cmp_pd(rsq11,rcutoff2,_CMP_LT_OQ);
 362
 363             /* Update potential sum for this i atom from the interaction with this j atom. */
 364             velec            = _mm256_and_pd(velec,cutoff_mask);
 365             velecsum         = _mm256_add_pd(velecsum,velec);
 366
 367             fscal            = felec;
 368
 369             fscal            = _mm256_and_pd(fscal,cutoff_mask);
 370
 371             /* Calculate temporary vectorial force */
 372             tx               = _mm256_mul_pd(fscal,dx11);
 373             ty               = _mm256_mul_pd(fscal,dy11);
 374             tz               = _mm256_mul_pd(fscal,dz11);
 375
 376             /* Update vectorial force */
 377             fix1             = _mm256_add_pd(fix1,tx);
 378             fiy1             = _mm256_add_pd(fiy1,ty);
 379             fiz1             = _mm256_add_pd(fiz1,tz);
 380
 381             fjx1             = _mm256_add_pd(fjx1,tx);
 382             fjy1             = _mm256_add_pd(fjy1,ty);
 383             fjz1             = _mm256_add_pd(fjz1,tz);
 384
 385             }
 386
 387             /**************************
 388              * CALCULATE INTERACTIONS *
 389              **************************/
 390
 391             if (gmx_mm256_any_lt(rsq12,rcutoff2))
 392             {
 393
 394             /* REACTION-FIELD ELECTROSTATICS */
 395             velec            = _mm256_mul_pd(qq12,_mm256_sub_pd(_mm256_add_pd(rinv12,_mm256_mul_pd(krf,rsq12)),crf));
 396             felec            = _mm256_mul_pd(qq12,_mm256_sub_pd(_mm256_mul_pd(rinv12,rinvsq12),krf2));
 397
 398             cutoff_mask      = _mm256_cmp_pd(rsq12,rcutoff2,_CMP_LT_OQ);
 399
 400             /* Update potential sum for this i atom from the interaction with this j atom. */
 401             velec            = _mm256_and_pd(velec,cutoff_mask);
 402             velecsum         = _mm256_add_pd(velecsum,velec);
 403
 404             fscal            = felec;
 405
 406             fscal            = _mm256_and_pd(fscal,cutoff_mask);
 407
 408             /* Calculate temporary vectorial force */
 409             tx               = _mm256_mul_pd(fscal,dx12);
 410             ty               = _mm256_mul_pd(fscal,dy12);
 411             tz               = _mm256_mul_pd(fscal,dz12);
 412
 413             /* Update vectorial force */
 414             fix1             = _mm256_add_pd(fix1,tx);
 415             fiy1             = _mm256_add_pd(fiy1,ty);
 416             fiz1             = _mm256_add_pd(fiz1,tz);
 417
 418             fjx2             = _mm256_add_pd(fjx2,tx);
 419             fjy2             = _mm256_add_pd(fjy2,ty);
 420             fjz2             = _mm256_add_pd(fjz2,tz);
 421
 422             }
 423
 424             /**************************
 425              * CALCULATE INTERACTIONS *
 426              **************************/
 427
 428             if (gmx_mm256_any_lt(rsq13,rcutoff2))
 429             {
 430
 431             /* REACTION-FIELD ELECTROSTATICS */
 432             velec            = _mm256_mul_pd(qq13,_mm256_sub_pd(_mm256_add_pd(rinv13,_mm256_mul_pd(krf,rsq13)),crf));
 433             felec            = _mm256_mul_pd(qq13,_mm256_sub_pd(_mm256_mul_pd(rinv13,rinvsq13),krf2));
 434
 435             cutoff_mask      = _mm256_cmp_pd(rsq13,rcutoff2,_CMP_LT_OQ);
 436
 437             /* Update potential sum for this i atom from the interaction with this j atom. */
 438             velec            = _mm256_and_pd(velec,cutoff_mask);
 439             velecsum         = _mm256_add_pd(velecsum,velec);
 440
 441             fscal            = felec;
 442
 443             fscal            = _mm256_and_pd(fscal,cutoff_mask);
 444
 445             /* Calculate temporary vectorial force */
 446             tx               = _mm256_mul_pd(fscal,dx13);
 447             ty               = _mm256_mul_pd(fscal,dy13);
 448             tz               = _mm256_mul_pd(fscal,dz13);
 449
 450             /* Update vectorial force */
 451             fix1             = _mm256_add_pd(fix1,tx);
 452             fiy1             = _mm256_add_pd(fiy1,ty);
 453             fiz1             = _mm256_add_pd(fiz1,tz);
 454
 455             fjx3             = _mm256_add_pd(fjx3,tx);
 456             fjy3             = _mm256_add_pd(fjy3,ty);
 457             fjz3             = _mm256_add_pd(fjz3,tz);
 458
 459             }
 460
 461             /**************************
 462              * CALCULATE INTERACTIONS *
 463              **************************/
 464
 465             if (gmx_mm256_any_lt(rsq21,rcutoff2))
 466             {
 467
 468             /* REACTION-FIELD ELECTROSTATICS */
 469             velec            = _mm256_mul_pd(qq21,_mm256_sub_pd(_mm256_add_pd(rinv21,_mm256_mul_pd(krf,rsq21)),crf));
 470             felec            = _mm256_mul_pd(qq21,_mm256_sub_pd(_mm256_mul_pd(rinv21,rinvsq21),krf2));
 471
 472             cutoff_mask      = _mm256_cmp_pd(rsq21,rcutoff2,_CMP_LT_OQ);
 473
 474             /* Update potential sum for this i atom from the interaction with this j atom. */
 475             velec            = _mm256_and_pd(velec,cutoff_mask);
 476             velecsum         = _mm256_add_pd(velecsum,velec);
 477
 478             fscal            = felec;
 479
 480             fscal            = _mm256_and_pd(fscal,cutoff_mask);
 481
 482             /* Calculate temporary vectorial force */
 483             tx               = _mm256_mul_pd(fscal,dx21);
 484             ty               = _mm256_mul_pd(fscal,dy21);
 485             tz               = _mm256_mul_pd(fscal,dz21);
 486
 487             /* Update vectorial force */
 488             fix2             = _mm256_add_pd(fix2,tx);
 489             fiy2             = _mm256_add_pd(fiy2,ty);
 490             fiz2             = _mm256_add_pd(fiz2,tz);
 491
 492             fjx1             = _mm256_add_pd(fjx1,tx);
 493             fjy1             = _mm256_add_pd(fjy1,ty);
 494             fjz1             = _mm256_add_pd(fjz1,tz);
 495
 496             }
 497
 498             /**************************
 499              * CALCULATE INTERACTIONS *
 500              **************************/
 501
 502             if (gmx_mm256_any_lt(rsq22,rcutoff2))
 503             {
 504
 505             /* REACTION-FIELD ELECTROSTATICS */
 506             velec            = _mm256_mul_pd(qq22,_mm256_sub_pd(_mm256_add_pd(rinv22,_mm256_mul_pd(krf,rsq22)),crf));
 507             felec            = _mm256_mul_pd(qq22,_mm256_sub_pd(_mm256_mul_pd(rinv22,rinvsq22),krf2));
 508
 509             cutoff_mask      = _mm256_cmp_pd(rsq22,rcutoff2,_CMP_LT_OQ);
 510
 511             /* Update potential sum for this i atom from the interaction with this j atom. */
 512             velec            = _mm256_and_pd(velec,cutoff_mask);
 513             velecsum         = _mm256_add_pd(velecsum,velec);
 514
 515             fscal            = felec;
 516
 517             fscal            = _mm256_and_pd(fscal,cutoff_mask);
 518
 519             /* Calculate temporary vectorial force */
 520             tx               = _mm256_mul_pd(fscal,dx22);
 521             ty               = _mm256_mul_pd(fscal,dy22);
 522             tz               = _mm256_mul_pd(fscal,dz22);
 523
 524             /* Update vectorial force */
 525             fix2             = _mm256_add_pd(fix2,tx);
 526             fiy2             = _mm256_add_pd(fiy2,ty);
 527             fiz2             = _mm256_add_pd(fiz2,tz);
 528
 529             fjx2             = _mm256_add_pd(fjx2,tx);
 530             fjy2             = _mm256_add_pd(fjy2,ty);
 531             fjz2             = _mm256_add_pd(fjz2,tz);
 532
 533             }
 534
 535             /**************************
 536              * CALCULATE INTERACTIONS *
 537              **************************/
 538
 539             if (gmx_mm256_any_lt(rsq23,rcutoff2))
 540             {
 541
 542             /* REACTION-FIELD ELECTROSTATICS */
 543             velec            = _mm256_mul_pd(qq23,_mm256_sub_pd(_mm256_add_pd(rinv23,_mm256_mul_pd(krf,rsq23)),crf));
 544             felec            = _mm256_mul_pd(qq23,_mm256_sub_pd(_mm256_mul_pd(rinv23,rinvsq23),krf2));
 545
 546             cutoff_mask      = _mm256_cmp_pd(rsq23,rcutoff2,_CMP_LT_OQ);
 547
 548             /* Update potential sum for this i atom from the interaction with this j atom. */
 549             velec            = _mm256_and_pd(velec,cutoff_mask);
 550             velecsum         = _mm256_add_pd(velecsum,velec);
 551
 552             fscal            = felec;
 553
 554             fscal            = _mm256_and_pd(fscal,cutoff_mask);
 555
 556             /* Calculate temporary vectorial force */
 557             tx               = _mm256_mul_pd(fscal,dx23);
 558             ty               = _mm256_mul_pd(fscal,dy23);
 559             tz               = _mm256_mul_pd(fscal,dz23);
 560
 561             /* Update vectorial force */
 562             fix2             = _mm256_add_pd(fix2,tx);
 563             fiy2             = _mm256_add_pd(fiy2,ty);
 564             fiz2             = _mm256_add_pd(fiz2,tz);
 565
 566             fjx3             = _mm256_add_pd(fjx3,tx);
 567             fjy3             = _mm256_add_pd(fjy3,ty);
 568             fjz3             = _mm256_add_pd(fjz3,tz);
 569
 570             }
 571
 572             /**************************
 573              * CALCULATE INTERACTIONS *
 574              **************************/
 575
 576             if (gmx_mm256_any_lt(rsq31,rcutoff2))
 577             {
 578
 579             /* REACTION-FIELD ELECTROSTATICS */
 580             velec            = _mm256_mul_pd(qq31,_mm256_sub_pd(_mm256_add_pd(rinv31,_mm256_mul_pd(krf,rsq31)),crf));
 581             felec            = _mm256_mul_pd(qq31,_mm256_sub_pd(_mm256_mul_pd(rinv31,rinvsq31),krf2));
 582
 583             cutoff_mask      = _mm256_cmp_pd(rsq31,rcutoff2,_CMP_LT_OQ);
 584
 585             /* Update potential sum for this i atom from the interaction with this j atom. */
 586             velec            = _mm256_and_pd(velec,cutoff_mask);
 587             velecsum         = _mm256_add_pd(velecsum,velec);
 588
 589             fscal            = felec;
 590
 591             fscal            = _mm256_and_pd(fscal,cutoff_mask);
 592
 593             /* Calculate temporary vectorial force */
 594             tx               = _mm256_mul_pd(fscal,dx31);
 595             ty               = _mm256_mul_pd(fscal,dy31);
 596             tz               = _mm256_mul_pd(fscal,dz31);
 597
 598             /* Update vectorial force */
 599             fix3             = _mm256_add_pd(fix3,tx);
 600             fiy3             = _mm256_add_pd(fiy3,ty);
 601             fiz3             = _mm256_add_pd(fiz3,tz);
 602
 603             fjx1             = _mm256_add_pd(fjx1,tx);
 604             fjy1             = _mm256_add_pd(fjy1,ty);
 605             fjz1             = _mm256_add_pd(fjz1,tz);
 606
 607             }
 608
 609             /**************************
 610              * CALCULATE INTERACTIONS *
 611              **************************/
 612
 613             if (gmx_mm256_any_lt(rsq32,rcutoff2))
 614             {
 615
 616             /* REACTION-FIELD ELECTROSTATICS */
 617             velec            = _mm256_mul_pd(qq32,_mm256_sub_pd(_mm256_add_pd(rinv32,_mm256_mul_pd(krf,rsq32)),crf));
 618             felec            = _mm256_mul_pd(qq32,_mm256_sub_pd(_mm256_mul_pd(rinv32,rinvsq32),krf2));
 619
 620             cutoff_mask      = _mm256_cmp_pd(rsq32,rcutoff2,_CMP_LT_OQ);
 621
 622             /* Update potential sum for this i atom from the interaction with this j atom. */
 623             velec            = _mm256_and_pd(velec,cutoff_mask);
 624             velecsum         = _mm256_add_pd(velecsum,velec);
 625
 626             fscal            = felec;
 627
 628             fscal            = _mm256_and_pd(fscal,cutoff_mask);
 629
 630             /* Calculate temporary vectorial force */
 631             tx               = _mm256_mul_pd(fscal,dx32);
 632             ty               = _mm256_mul_pd(fscal,dy32);
 633             tz               = _mm256_mul_pd(fscal,dz32);
 634
 635             /* Update vectorial force */
 636             fix3             = _mm256_add_pd(fix3,tx);
 637             fiy3             = _mm256_add_pd(fiy3,ty);
 638             fiz3             = _mm256_add_pd(fiz3,tz);
 639
 640             fjx2             = _mm256_add_pd(fjx2,tx);
 641             fjy2             = _mm256_add_pd(fjy2,ty);
 642             fjz2             = _mm256_add_pd(fjz2,tz);
 643
 644             }
 645
 646             /**************************
 647              * CALCULATE INTERACTIONS *
 648              **************************/
 649
 650             if (gmx_mm256_any_lt(rsq33,rcutoff2))
 651             {
 652
 653             /* REACTION-FIELD ELECTROSTATICS */
 654             velec            = _mm256_mul_pd(qq33,_mm256_sub_pd(_mm256_add_pd(rinv33,_mm256_mul_pd(krf,rsq33)),crf));
 655             felec            = _mm256_mul_pd(qq33,_mm256_sub_pd(_mm256_mul_pd(rinv33,rinvsq33),krf2));
 656
 657             cutoff_mask      = _mm256_cmp_pd(rsq33,rcutoff2,_CMP_LT_OQ);
 658
 659             /* Update potential sum for this i atom from the interaction with this j atom. */
 660             velec            = _mm256_and_pd(velec,cutoff_mask);
 661             velecsum         = _mm256_add_pd(velecsum,velec);
 662
 663             fscal            = felec;
 664
 665             fscal            = _mm256_and_pd(fscal,cutoff_mask);
 666
 667             /* Calculate temporary vectorial force */
 668             tx               = _mm256_mul_pd(fscal,dx33);
 669             ty               = _mm256_mul_pd(fscal,dy33);
 670             tz               = _mm256_mul_pd(fscal,dz33);
 671
 672             /* Update vectorial force */
 673             fix3             = _mm256_add_pd(fix3,tx);
 674             fiy3             = _mm256_add_pd(fiy3,ty);
 675             fiz3             = _mm256_add_pd(fiz3,tz);
 676
 677             fjx3             = _mm256_add_pd(fjx3,tx);
 678             fjy3             = _mm256_add_pd(fjy3,ty);
 679             fjz3             = _mm256_add_pd(fjz3,tz);
 680
 681             }
 682
 683             fjptrA             = f+j_coord_offsetA;
 684             fjptrB             = f+j_coord_offsetB;
 685             fjptrC             = f+j_coord_offsetC;
 686             fjptrD             = f+j_coord_offsetD;
 687
 688             gmx_mm256_decrement_4rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
 689                                                       fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
 690                                                       fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
 691
 692             /* Inner loop uses 368 flops */
 693         }
 694
 695         if(jidx<j_index_end)
 696         {
 697
 698             /* Get j neighbor index, and coordinate index */
 699             jnrlistA         = jjnr[jidx];
 700             jnrlistB         = jjnr[jidx+1];
 701             jnrlistC         = jjnr[jidx+2];
 702             jnrlistD         = jjnr[jidx+3];
 703             /* Sign of each element will be negative for non-real atoms.
 704              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 705              * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
 706              */
 707             tmpmask0 = gmx_mm_castsi128_pd(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 708
 709             tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
 710             tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
 711             dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
 712
 713             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 714             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 715             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 716             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 717             j_coord_offsetA  = DIM*jnrA;
 718             j_coord_offsetB  = DIM*jnrB;
 719             j_coord_offsetC  = DIM*jnrC;
 720             j_coord_offsetD  = DIM*jnrD;
 721
 722             /* load j atom coordinates */
 723             gmx_mm256_load_4rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 724                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 725                                                  &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
 726                                                  &jy2,&jz2,&jx3,&jy3,&jz3);
 727
 728             /* Calculate displacement vector */
 729             dx00             = _mm256_sub_pd(ix0,jx0);
 730             dy00             = _mm256_sub_pd(iy0,jy0);
 731             dz00             = _mm256_sub_pd(iz0,jz0);
 732             dx11             = _mm256_sub_pd(ix1,jx1);
 733             dy11             = _mm256_sub_pd(iy1,jy1);
 734             dz11             = _mm256_sub_pd(iz1,jz1);
 735             dx12             = _mm256_sub_pd(ix1,jx2);
 736             dy12             = _mm256_sub_pd(iy1,jy2);
 737             dz12             = _mm256_sub_pd(iz1,jz2);
 738             dx13             = _mm256_sub_pd(ix1,jx3);
 739             dy13             = _mm256_sub_pd(iy1,jy3);
 740             dz13             = _mm256_sub_pd(iz1,jz3);
 741             dx21             = _mm256_sub_pd(ix2,jx1);
 742             dy21             = _mm256_sub_pd(iy2,jy1);
 743             dz21             = _mm256_sub_pd(iz2,jz1);
 744             dx22             = _mm256_sub_pd(ix2,jx2);
 745             dy22             = _mm256_sub_pd(iy2,jy2);
 746             dz22             = _mm256_sub_pd(iz2,jz2);
 747             dx23             = _mm256_sub_pd(ix2,jx3);
 748             dy23             = _mm256_sub_pd(iy2,jy3);
 749             dz23             = _mm256_sub_pd(iz2,jz3);
 750             dx31             = _mm256_sub_pd(ix3,jx1);
 751             dy31             = _mm256_sub_pd(iy3,jy1);
 752             dz31             = _mm256_sub_pd(iz3,jz1);
 753             dx32             = _mm256_sub_pd(ix3,jx2);
 754             dy32             = _mm256_sub_pd(iy3,jy2);
 755             dz32             = _mm256_sub_pd(iz3,jz2);
 756             dx33             = _mm256_sub_pd(ix3,jx3);
 757             dy33             = _mm256_sub_pd(iy3,jy3);
 758             dz33             = _mm256_sub_pd(iz3,jz3);
 759
 760             /* Calculate squared distance and things based on it */
 761             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
 762             rsq11            = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
 763             rsq12            = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
 764             rsq13            = gmx_mm256_calc_rsq_pd(dx13,dy13,dz13);
 765             rsq21            = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
 766             rsq22            = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
 767             rsq23            = gmx_mm256_calc_rsq_pd(dx23,dy23,dz23);
 768             rsq31            = gmx_mm256_calc_rsq_pd(dx31,dy31,dz31);
 769             rsq32            = gmx_mm256_calc_rsq_pd(dx32,dy32,dz32);
 770             rsq33            = gmx_mm256_calc_rsq_pd(dx33,dy33,dz33);
 771
 772             rinv11           = gmx_mm256_invsqrt_pd(rsq11);
 773             rinv12           = gmx_mm256_invsqrt_pd(rsq12);
 774             rinv13           = gmx_mm256_invsqrt_pd(rsq13);
 775             rinv21           = gmx_mm256_invsqrt_pd(rsq21);
 776             rinv22           = gmx_mm256_invsqrt_pd(rsq22);
 777             rinv23           = gmx_mm256_invsqrt_pd(rsq23);
 778             rinv31           = gmx_mm256_invsqrt_pd(rsq31);
 779             rinv32           = gmx_mm256_invsqrt_pd(rsq32);
 780             rinv33           = gmx_mm256_invsqrt_pd(rsq33);
 781
 782             rinvsq00         = gmx_mm256_inv_pd(rsq00);
 783             rinvsq11         = _mm256_mul_pd(rinv11,rinv11);
 784             rinvsq12         = _mm256_mul_pd(rinv12,rinv12);
 785             rinvsq13         = _mm256_mul_pd(rinv13,rinv13);
 786             rinvsq21         = _mm256_mul_pd(rinv21,rinv21);
 787             rinvsq22         = _mm256_mul_pd(rinv22,rinv22);
 788             rinvsq23         = _mm256_mul_pd(rinv23,rinv23);
 789             rinvsq31         = _mm256_mul_pd(rinv31,rinv31);
 790             rinvsq32         = _mm256_mul_pd(rinv32,rinv32);
 791             rinvsq33         = _mm256_mul_pd(rinv33,rinv33);
 792
 793             fjx0             = _mm256_setzero_pd();
 794             fjy0             = _mm256_setzero_pd();
 795             fjz0             = _mm256_setzero_pd();
 796             fjx1             = _mm256_setzero_pd();
 797             fjy1             = _mm256_setzero_pd();
 798             fjz1             = _mm256_setzero_pd();
 799             fjx2             = _mm256_setzero_pd();
 800             fjy2             = _mm256_setzero_pd();
 801             fjz2             = _mm256_setzero_pd();
 802             fjx3             = _mm256_setzero_pd();
 803             fjy3             = _mm256_setzero_pd();
 804             fjz3             = _mm256_setzero_pd();
 805
 806             /**************************
 807              * CALCULATE INTERACTIONS *
 808              **************************/
 809
 810             if (gmx_mm256_any_lt(rsq00,rcutoff2))
 811             {
 812
 813             /* LENNARD-JONES DISPERSION/REPULSION */
 814
 815             rinvsix          = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 816             vvdw6            = _mm256_mul_pd(c6_00,rinvsix);
 817             vvdw12           = _mm256_mul_pd(c12_00,_mm256_mul_pd(rinvsix,rinvsix));
 818             vvdw             = _mm256_sub_pd(_mm256_mul_pd( _mm256_sub_pd(vvdw12 , _mm256_mul_pd(c12_00,_mm256_mul_pd(sh_vdw_invrcut6,sh_vdw_invrcut6))), one_twelfth) ,
 819                                           _mm256_mul_pd( _mm256_sub_pd(vvdw6,_mm256_mul_pd(c6_00,sh_vdw_invrcut6)),one_sixth));
 820             fvdw             = _mm256_mul_pd(_mm256_sub_pd(vvdw12,vvdw6),rinvsq00);
 821
 822             cutoff_mask      = _mm256_cmp_pd(rsq00,rcutoff2,_CMP_LT_OQ);
 823
 824             /* Update potential sum for this i atom from the interaction with this j atom. */
 825             vvdw             = _mm256_and_pd(vvdw,cutoff_mask);
 826             vvdw             = _mm256_andnot_pd(dummy_mask,vvdw);
 827             vvdwsum          = _mm256_add_pd(vvdwsum,vvdw);
 828
 829             fscal            = fvdw;
 830
 831             fscal            = _mm256_and_pd(fscal,cutoff_mask);
 832
 833             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 834
 835             /* Calculate temporary vectorial force */
 836             tx               = _mm256_mul_pd(fscal,dx00);
 837             ty               = _mm256_mul_pd(fscal,dy00);
 838             tz               = _mm256_mul_pd(fscal,dz00);
 839
 840             /* Update vectorial force */
 841             fix0             = _mm256_add_pd(fix0,tx);
 842             fiy0             = _mm256_add_pd(fiy0,ty);
 843             fiz0             = _mm256_add_pd(fiz0,tz);
 844
 845             fjx0             = _mm256_add_pd(fjx0,tx);
 846             fjy0             = _mm256_add_pd(fjy0,ty);
 847             fjz0             = _mm256_add_pd(fjz0,tz);
 848
 849             }
 850
 851             /**************************
 852              * CALCULATE INTERACTIONS *
 853              **************************/
 854
 855             if (gmx_mm256_any_lt(rsq11,rcutoff2))
 856             {
 857
 858             /* REACTION-FIELD ELECTROSTATICS */
 859             velec            = _mm256_mul_pd(qq11,_mm256_sub_pd(_mm256_add_pd(rinv11,_mm256_mul_pd(krf,rsq11)),crf));
 860             felec            = _mm256_mul_pd(qq11,_mm256_sub_pd(_mm256_mul_pd(rinv11,rinvsq11),krf2));
 861
 862             cutoff_mask      = _mm256_cmp_pd(rsq11,rcutoff2,_CMP_LT_OQ);
 863
 864             /* Update potential sum for this i atom from the interaction with this j atom. */
 865             velec            = _mm256_and_pd(velec,cutoff_mask);
 866             velec            = _mm256_andnot_pd(dummy_mask,velec);
 867             velecsum         = _mm256_add_pd(velecsum,velec);
 868
 869             fscal            = felec;
 870
 871             fscal            = _mm256_and_pd(fscal,cutoff_mask);
 872
 873             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 874
 875             /* Calculate temporary vectorial force */
 876             tx               = _mm256_mul_pd(fscal,dx11);
 877             ty               = _mm256_mul_pd(fscal,dy11);
 878             tz               = _mm256_mul_pd(fscal,dz11);
 879
 880             /* Update vectorial force */
 881             fix1             = _mm256_add_pd(fix1,tx);
 882             fiy1             = _mm256_add_pd(fiy1,ty);
 883             fiz1             = _mm256_add_pd(fiz1,tz);
 884
 885             fjx1             = _mm256_add_pd(fjx1,tx);
 886             fjy1             = _mm256_add_pd(fjy1,ty);
 887             fjz1             = _mm256_add_pd(fjz1,tz);
 888
 889             }
 890
 891             /**************************
 892              * CALCULATE INTERACTIONS *
 893              **************************/
 894
 895             if (gmx_mm256_any_lt(rsq12,rcutoff2))
 896             {
 897
 898             /* REACTION-FIELD ELECTROSTATICS */
 899             velec            = _mm256_mul_pd(qq12,_mm256_sub_pd(_mm256_add_pd(rinv12,_mm256_mul_pd(krf,rsq12)),crf));
 900             felec            = _mm256_mul_pd(qq12,_mm256_sub_pd(_mm256_mul_pd(rinv12,rinvsq12),krf2));
 901
 902             cutoff_mask      = _mm256_cmp_pd(rsq12,rcutoff2,_CMP_LT_OQ);
 903
 904             /* Update potential sum for this i atom from the interaction with this j atom. */
 905             velec            = _mm256_and_pd(velec,cutoff_mask);
 906             velec            = _mm256_andnot_pd(dummy_mask,velec);
 907             velecsum         = _mm256_add_pd(velecsum,velec);
 908
 909             fscal            = felec;
 910
 911             fscal            = _mm256_and_pd(fscal,cutoff_mask);
 912
 913             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 914
 915             /* Calculate temporary vectorial force */
 916             tx               = _mm256_mul_pd(fscal,dx12);
 917             ty               = _mm256_mul_pd(fscal,dy12);
 918             tz               = _mm256_mul_pd(fscal,dz12);
 919
 920             /* Update vectorial force */
 921             fix1             = _mm256_add_pd(fix1,tx);
 922             fiy1             = _mm256_add_pd(fiy1,ty);
 923             fiz1             = _mm256_add_pd(fiz1,tz);
 924
 925             fjx2             = _mm256_add_pd(fjx2,tx);
 926             fjy2             = _mm256_add_pd(fjy2,ty);
 927             fjz2             = _mm256_add_pd(fjz2,tz);
 928
 929             }
 930
 931             /**************************
 932              * CALCULATE INTERACTIONS *
 933              **************************/
 934
 935             if (gmx_mm256_any_lt(rsq13,rcutoff2))
 936             {
 937
 938             /* REACTION-FIELD ELECTROSTATICS */
 939             velec            = _mm256_mul_pd(qq13,_mm256_sub_pd(_mm256_add_pd(rinv13,_mm256_mul_pd(krf,rsq13)),crf));
 940             felec            = _mm256_mul_pd(qq13,_mm256_sub_pd(_mm256_mul_pd(rinv13,rinvsq13),krf2));
 941
 942             cutoff_mask      = _mm256_cmp_pd(rsq13,rcutoff2,_CMP_LT_OQ);
 943
 944             /* Update potential sum for this i atom from the interaction with this j atom. */
 945             velec            = _mm256_and_pd(velec,cutoff_mask);
 946             velec            = _mm256_andnot_pd(dummy_mask,velec);
 947             velecsum         = _mm256_add_pd(velecsum,velec);
 948
 949             fscal            = felec;
 950
 951             fscal            = _mm256_and_pd(fscal,cutoff_mask);
 952
 953             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 954
 955             /* Calculate temporary vectorial force */
 956             tx               = _mm256_mul_pd(fscal,dx13);
 957             ty               = _mm256_mul_pd(fscal,dy13);
 958             tz               = _mm256_mul_pd(fscal,dz13);
 959
 960             /* Update vectorial force */
 961             fix1             = _mm256_add_pd(fix1,tx);
 962             fiy1             = _mm256_add_pd(fiy1,ty);
 963             fiz1             = _mm256_add_pd(fiz1,tz);
 964
 965             fjx3             = _mm256_add_pd(fjx3,tx);
 966             fjy3             = _mm256_add_pd(fjy3,ty);
 967             fjz3             = _mm256_add_pd(fjz3,tz);
 968
 969             }
 970
 971             /**************************
 972              * CALCULATE INTERACTIONS *
 973              **************************/
 974
 975             if (gmx_mm256_any_lt(rsq21,rcutoff2))
 976             {
 977
 978             /* REACTION-FIELD ELECTROSTATICS */
 979             velec            = _mm256_mul_pd(qq21,_mm256_sub_pd(_mm256_add_pd(rinv21,_mm256_mul_pd(krf,rsq21)),crf));
 980             felec            = _mm256_mul_pd(qq21,_mm256_sub_pd(_mm256_mul_pd(rinv21,rinvsq21),krf2));
 981
 982             cutoff_mask      = _mm256_cmp_pd(rsq21,rcutoff2,_CMP_LT_OQ);
 983
 984             /* Update potential sum for this i atom from the interaction with this j atom. */
 985             velec            = _mm256_and_pd(velec,cutoff_mask);
 986             velec            = _mm256_andnot_pd(dummy_mask,velec);
 987             velecsum         = _mm256_add_pd(velecsum,velec);
 988
 989             fscal            = felec;
 990
 991             fscal            = _mm256_and_pd(fscal,cutoff_mask);
 992
 993             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 994
 995             /* Calculate temporary vectorial force */
 996             tx               = _mm256_mul_pd(fscal,dx21);
 997             ty               = _mm256_mul_pd(fscal,dy21);
 998             tz               = _mm256_mul_pd(fscal,dz21);
 999
1000             /* Update vectorial force */
1001             fix2             = _mm256_add_pd(fix2,tx);
1002             fiy2             = _mm256_add_pd(fiy2,ty);
1003             fiz2             = _mm256_add_pd(fiz2,tz);
1004
1005             fjx1             = _mm256_add_pd(fjx1,tx);
1006             fjy1             = _mm256_add_pd(fjy1,ty);
1007             fjz1             = _mm256_add_pd(fjz1,tz);
1008
1009             }
1010
1011             /**************************
1012              * CALCULATE INTERACTIONS *
1013              **************************/
1014
1015             if (gmx_mm256_any_lt(rsq22,rcutoff2))
1016             {
1017
1018             /* REACTION-FIELD ELECTROSTATICS */
1019             velec            = _mm256_mul_pd(qq22,_mm256_sub_pd(_mm256_add_pd(rinv22,_mm256_mul_pd(krf,rsq22)),crf));
1020             felec            = _mm256_mul_pd(qq22,_mm256_sub_pd(_mm256_mul_pd(rinv22,rinvsq22),krf2));
1021
1022             cutoff_mask      = _mm256_cmp_pd(rsq22,rcutoff2,_CMP_LT_OQ);
1023
1024             /* Update potential sum for this i atom from the interaction with this j atom. */
1025             velec            = _mm256_and_pd(velec,cutoff_mask);
1026             velec            = _mm256_andnot_pd(dummy_mask,velec);
1027             velecsum         = _mm256_add_pd(velecsum,velec);
1028
1029             fscal            = felec;
1030
1031             fscal            = _mm256_and_pd(fscal,cutoff_mask);
1032
1033             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
1034
1035             /* Calculate temporary vectorial force */
1036             tx               = _mm256_mul_pd(fscal,dx22);
1037             ty               = _mm256_mul_pd(fscal,dy22);
1038             tz               = _mm256_mul_pd(fscal,dz22);
1039
1040             /* Update vectorial force */
1041             fix2             = _mm256_add_pd(fix2,tx);
1042             fiy2             = _mm256_add_pd(fiy2,ty);
1043             fiz2             = _mm256_add_pd(fiz2,tz);
1044
1045             fjx2             = _mm256_add_pd(fjx2,tx);
1046             fjy2             = _mm256_add_pd(fjy2,ty);
1047             fjz2             = _mm256_add_pd(fjz2,tz);
1048
1049             }
1050
1051             /**************************
1052              * CALCULATE INTERACTIONS *
1053              **************************/
1054
1055             if (gmx_mm256_any_lt(rsq23,rcutoff2))
1056             {
1057
1058             /* REACTION-FIELD ELECTROSTATICS */
1059             velec            = _mm256_mul_pd(qq23,_mm256_sub_pd(_mm256_add_pd(rinv23,_mm256_mul_pd(krf,rsq23)),crf));
1060             felec            = _mm256_mul_pd(qq23,_mm256_sub_pd(_mm256_mul_pd(rinv23,rinvsq23),krf2));
1061
1062             cutoff_mask      = _mm256_cmp_pd(rsq23,rcutoff2,_CMP_LT_OQ);
1063
1064             /* Update potential sum for this i atom from the interaction with this j atom. */
1065             velec            = _mm256_and_pd(velec,cutoff_mask);
1066             velec            = _mm256_andnot_pd(dummy_mask,velec);
1067             velecsum         = _mm256_add_pd(velecsum,velec);
1068
1069             fscal            = felec;
1070
1071             fscal            = _mm256_and_pd(fscal,cutoff_mask);
1072
1073             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
1074
1075             /* Calculate temporary vectorial force */
1076             tx               = _mm256_mul_pd(fscal,dx23);
1077             ty               = _mm256_mul_pd(fscal,dy23);
1078             tz               = _mm256_mul_pd(fscal,dz23);
1079
1080             /* Update vectorial force */
1081             fix2             = _mm256_add_pd(fix2,tx);
1082             fiy2             = _mm256_add_pd(fiy2,ty);
1083             fiz2             = _mm256_add_pd(fiz2,tz);
1084
1085             fjx3             = _mm256_add_pd(fjx3,tx);
1086             fjy3             = _mm256_add_pd(fjy3,ty);
1087             fjz3             = _mm256_add_pd(fjz3,tz);
1088
1089             }
1090
1091             /**************************
1092              * CALCULATE INTERACTIONS *
1093              **************************/
1094
1095             if (gmx_mm256_any_lt(rsq31,rcutoff2))
1096             {
1097
1098             /* REACTION-FIELD ELECTROSTATICS */
1099             velec            = _mm256_mul_pd(qq31,_mm256_sub_pd(_mm256_add_pd(rinv31,_mm256_mul_pd(krf,rsq31)),crf));
1100             felec            = _mm256_mul_pd(qq31,_mm256_sub_pd(_mm256_mul_pd(rinv31,rinvsq31),krf2));
1101
1102             cutoff_mask      = _mm256_cmp_pd(rsq31,rcutoff2,_CMP_LT_OQ);
1103
1104             /* Update potential sum for this i atom from the interaction with this j atom. */
1105             velec            = _mm256_and_pd(velec,cutoff_mask);
1106             velec            = _mm256_andnot_pd(dummy_mask,velec);
1107             velecsum         = _mm256_add_pd(velecsum,velec);
1108
1109             fscal            = felec;
1110
1111             fscal            = _mm256_and_pd(fscal,cutoff_mask);
1112
1113             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
1114
1115             /* Calculate temporary vectorial force */
1116             tx               = _mm256_mul_pd(fscal,dx31);
1117             ty               = _mm256_mul_pd(fscal,dy31);
1118             tz               = _mm256_mul_pd(fscal,dz31);
1119
1120             /* Update vectorial force */
1121             fix3             = _mm256_add_pd(fix3,tx);
1122             fiy3             = _mm256_add_pd(fiy3,ty);
1123             fiz3             = _mm256_add_pd(fiz3,tz);
1124
1125             fjx1             = _mm256_add_pd(fjx1,tx);
1126             fjy1             = _mm256_add_pd(fjy1,ty);
1127             fjz1             = _mm256_add_pd(fjz1,tz);
1128
1129             }
1130
1131             /**************************
1132              * CALCULATE INTERACTIONS *
1133              **************************/
1134
1135             if (gmx_mm256_any_lt(rsq32,rcutoff2))
1136             {
1137
1138             /* REACTION-FIELD ELECTROSTATICS */
1139             velec            = _mm256_mul_pd(qq32,_mm256_sub_pd(_mm256_add_pd(rinv32,_mm256_mul_pd(krf,rsq32)),crf));
1140             felec            = _mm256_mul_pd(qq32,_mm256_sub_pd(_mm256_mul_pd(rinv32,rinvsq32),krf2));
1141
1142             cutoff_mask      = _mm256_cmp_pd(rsq32,rcutoff2,_CMP_LT_OQ);
1143
1144             /* Update potential sum for this i atom from the interaction with this j atom. */
1145             velec            = _mm256_and_pd(velec,cutoff_mask);
1146             velec            = _mm256_andnot_pd(dummy_mask,velec);
1147             velecsum         = _mm256_add_pd(velecsum,velec);
1148
1149             fscal            = felec;
1150
1151             fscal            = _mm256_and_pd(fscal,cutoff_mask);
1152
1153             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
1154
1155             /* Calculate temporary vectorial force */
1156             tx               = _mm256_mul_pd(fscal,dx32);
1157             ty               = _mm256_mul_pd(fscal,dy32);
1158             tz               = _mm256_mul_pd(fscal,dz32);
1159
1160             /* Update vectorial force */
1161             fix3             = _mm256_add_pd(fix3,tx);
1162             fiy3             = _mm256_add_pd(fiy3,ty);
1163             fiz3             = _mm256_add_pd(fiz3,tz);
1164
1165             fjx2             = _mm256_add_pd(fjx2,tx);
1166             fjy2             = _mm256_add_pd(fjy2,ty);
1167             fjz2             = _mm256_add_pd(fjz2,tz);
1168
1169             }
1170
1171             /**************************
1172              * CALCULATE INTERACTIONS *
1173              **************************/
1174
1175             if (gmx_mm256_any_lt(rsq33,rcutoff2))
1176             {
1177
1178             /* REACTION-FIELD ELECTROSTATICS */
1179             velec            = _mm256_mul_pd(qq33,_mm256_sub_pd(_mm256_add_pd(rinv33,_mm256_mul_pd(krf,rsq33)),crf));
1180             felec            = _mm256_mul_pd(qq33,_mm256_sub_pd(_mm256_mul_pd(rinv33,rinvsq33),krf2));
1181
1182             cutoff_mask      = _mm256_cmp_pd(rsq33,rcutoff2,_CMP_LT_OQ);
1183
1184             /* Update potential sum for this i atom from the interaction with this j atom. */
1185             velec            = _mm256_and_pd(velec,cutoff_mask);
1186             velec            = _mm256_andnot_pd(dummy_mask,velec);
1187             velecsum         = _mm256_add_pd(velecsum,velec);
1188
1189             fscal            = felec;
1190
1191             fscal            = _mm256_and_pd(fscal,cutoff_mask);
1192
1193             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
1194
1195             /* Calculate temporary vectorial force */
1196             tx               = _mm256_mul_pd(fscal,dx33);
1197             ty               = _mm256_mul_pd(fscal,dy33);
1198             tz               = _mm256_mul_pd(fscal,dz33);
1199
1200             /* Update vectorial force */
1201             fix3             = _mm256_add_pd(fix3,tx);
1202             fiy3             = _mm256_add_pd(fiy3,ty);
1203             fiz3             = _mm256_add_pd(fiz3,tz);
1204
1205             fjx3             = _mm256_add_pd(fjx3,tx);
1206             fjy3             = _mm256_add_pd(fjy3,ty);
1207             fjz3             = _mm256_add_pd(fjz3,tz);
1208
1209             }
1210
1211             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1212             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1213             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1214             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1215
1216             gmx_mm256_decrement_4rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
1217                                                       fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1218                                                       fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1219
1220             /* Inner loop uses 368 flops */
1221         }
1222
1223         /* End of innermost loop */
1224
1225         gmx_mm256_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1226                                                  f+i_coord_offset,fshift+i_shift_offset);
1227
1228         ggid                        = gid[iidx];
1229         /* Update potential energies */
1230         gmx_mm256_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
1231         gmx_mm256_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
1232
1233         /* Increment number of inner iterations */
1234         inneriter                  += j_index_end - j_index_start;
1235
1236         /* Outer loop uses 26 flops */
1237     }
1238
1239     /* Increment number of outer iterations */
1240     outeriter        += nri;
1241
1242     /* Update outer/inner flops */
1243
1244     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*368);
1245 }
1246 /*
1247  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwLJSh_GeomW4W4_F_avx_256_double
1248  * Electrostatics interaction: ReactionField
1249  * VdW interaction:            LennardJones
1250  * Geometry:                   Water4-Water4
1251  * Calculate force/pot:        Force
1252  */
1253 void
1254 nb_kernel_ElecRFCut_VdwLJSh_GeomW4W4_F_avx_256_double
1255                     (t_nblist * gmx_restrict                nlist,
1256                      rvec * gmx_restrict                    xx,
1257                      rvec * gmx_restrict                    ff,
1258                      t_forcerec * gmx_restrict              fr,
1259                      t_mdatoms * gmx_restrict               mdatoms,
1260                      nb_kernel_data_t * gmx_restrict        kernel_data,
1261                      t_nrnb * gmx_restrict                  nrnb)
1262 {
1263     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1264      * just 0 for non-waters.
1265      * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
1266      * jnr indices corresponding to data put in the four positions in the SIMD register.
1267      */
1268     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
1269     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1270     int              jnrA,jnrB,jnrC,jnrD;
1271     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1272     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
1273     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1274     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
1275     real             rcutoff_scalar;
1276     real             *shiftvec,*fshift,*x,*f;
1277     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
1278     real             scratch[4*DIM];
1279     __m256d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1280     real *           vdwioffsetptr0;
1281     __m256d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1282     real *           vdwioffsetptr1;
1283     __m256d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1284     real *           vdwioffsetptr2;
1285     __m256d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1286     real *           vdwioffsetptr3;
1287     __m256d          ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1288     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
1289     __m256d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1290     int              vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1291     __m256d          jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1292     int              vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1293     __m256d          jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1294     int              vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
1295     __m256d          jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1296     __m256d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1297     __m256d          dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1298     __m256d          dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1299     __m256d          dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1300     __m256d          dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1301     __m256d          dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1302     __m256d          dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1303     __m256d          dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1304     __m256d          dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1305     __m256d          dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1306     __m256d          velec,felec,velecsum,facel,crf,krf,krf2;
1307     real             *charge;
1308     int              nvdwtype;
1309     __m256d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1310     int              *vdwtype;
1311     real             *vdwparam;
1312     __m256d          one_sixth   = _mm256_set1_pd(1.0/6.0);
1313     __m256d          one_twelfth = _mm256_set1_pd(1.0/12.0);
1314     __m256d          dummy_mask,cutoff_mask;
1315     __m128           tmpmask0,tmpmask1;
1316     __m256d          signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
1317     __m256d          one     = _mm256_set1_pd(1.0);
1318     __m256d          two     = _mm256_set1_pd(2.0);
1319     x                = xx[0];
1320     f                = ff[0];
1321
1322     nri              = nlist->nri;
1323     iinr             = nlist->iinr;
1324     jindex           = nlist->jindex;
1325     jjnr             = nlist->jjnr;
1326     shiftidx         = nlist->shift;
1327     gid              = nlist->gid;
1328     shiftvec         = fr->shift_vec[0];
1329     fshift           = fr->fshift[0];
1330     facel            = _mm256_set1_pd(fr->epsfac);
1331     charge           = mdatoms->chargeA;
1332     krf              = _mm256_set1_pd(fr->ic->k_rf);
1333     krf2             = _mm256_set1_pd(fr->ic->k_rf*2.0);
1334     crf              = _mm256_set1_pd(fr->ic->c_rf);
1335     nvdwtype         = fr->ntype;
1336     vdwparam         = fr->nbfp;
1337     vdwtype          = mdatoms->typeA;
1338
1339     /* Setup water-specific parameters */
1340     inr              = nlist->iinr[0];
1341     iq1              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
1342     iq2              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
1343     iq3              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+3]));
1344     vdwioffsetptr0   = vdwparam+2*nvdwtype*vdwtype[inr+0];
1345
1346     jq1              = _mm256_set1_pd(charge[inr+1]);
1347     jq2              = _mm256_set1_pd(charge[inr+2]);
1348     jq3              = _mm256_set1_pd(charge[inr+3]);
1349     vdwjidx0A        = 2*vdwtype[inr+0];
1350     c6_00            = _mm256_set1_pd(vdwioffsetptr0[vdwjidx0A]);
1351     c12_00           = _mm256_set1_pd(vdwioffsetptr0[vdwjidx0A+1]);
1352     qq11             = _mm256_mul_pd(iq1,jq1);
1353     qq12             = _mm256_mul_pd(iq1,jq2);
1354     qq13             = _mm256_mul_pd(iq1,jq3);
1355     qq21             = _mm256_mul_pd(iq2,jq1);
1356     qq22             = _mm256_mul_pd(iq2,jq2);
1357     qq23             = _mm256_mul_pd(iq2,jq3);
1358     qq31             = _mm256_mul_pd(iq3,jq1);
1359     qq32             = _mm256_mul_pd(iq3,jq2);
1360     qq33             = _mm256_mul_pd(iq3,jq3);
1361
1362     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1363     rcutoff_scalar   = fr->rcoulomb;
1364     rcutoff          = _mm256_set1_pd(rcutoff_scalar);
1365     rcutoff2         = _mm256_mul_pd(rcutoff,rcutoff);
1366
1367     sh_vdw_invrcut6  = _mm256_set1_pd(fr->ic->sh_invrc6);
1368     rvdw             = _mm256_set1_pd(fr->rvdw);
1369
1370     /* Avoid stupid compiler warnings */
1371     jnrA = jnrB = jnrC = jnrD = 0;
1372     j_coord_offsetA = 0;
1373     j_coord_offsetB = 0;
1374     j_coord_offsetC = 0;
1375     j_coord_offsetD = 0;
1376
1377     outeriter        = 0;
1378     inneriter        = 0;
1379
1380     for(iidx=0;iidx<4*DIM;iidx++)
1381     {
1382         scratch[iidx] = 0.0;
1383     }
1384
1385     /* Start outer loop over neighborlists */
1386     for(iidx=0; iidx<nri; iidx++)
1387     {
1388         /* Load shift vector for this list */
1389         i_shift_offset   = DIM*shiftidx[iidx];
1390
1391         /* Load limits for loop over neighbors */
1392         j_index_start    = jindex[iidx];
1393         j_index_end      = jindex[iidx+1];
1394
1395         /* Get outer coordinate index */
1396         inr              = iinr[iidx];
1397         i_coord_offset   = DIM*inr;
1398
1399         /* Load i particle coords and add shift vector */
1400         gmx_mm256_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1401                                                     &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1402
1403         fix0             = _mm256_setzero_pd();
1404         fiy0             = _mm256_setzero_pd();
1405         fiz0             = _mm256_setzero_pd();
1406         fix1             = _mm256_setzero_pd();
1407         fiy1             = _mm256_setzero_pd();
1408         fiz1             = _mm256_setzero_pd();
1409         fix2             = _mm256_setzero_pd();
1410         fiy2             = _mm256_setzero_pd();
1411         fiz2             = _mm256_setzero_pd();
1412         fix3             = _mm256_setzero_pd();
1413         fiy3             = _mm256_setzero_pd();
1414         fiz3             = _mm256_setzero_pd();
1415
1416         /* Start inner kernel loop */
1417         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1418         {
1419
1420             /* Get j neighbor index, and coordinate index */
1421             jnrA             = jjnr[jidx];
1422             jnrB             = jjnr[jidx+1];
1423             jnrC             = jjnr[jidx+2];
1424             jnrD             = jjnr[jidx+3];
1425             j_coord_offsetA  = DIM*jnrA;
1426             j_coord_offsetB  = DIM*jnrB;
1427             j_coord_offsetC  = DIM*jnrC;
1428             j_coord_offsetD  = DIM*jnrD;
1429
1430             /* load j atom coordinates */
1431             gmx_mm256_load_4rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1432                                                  x+j_coord_offsetC,x+j_coord_offsetD,
1433                                                  &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1434                                                  &jy2,&jz2,&jx3,&jy3,&jz3);
1435
1436             /* Calculate displacement vector */
1437             dx00             = _mm256_sub_pd(ix0,jx0);
1438             dy00             = _mm256_sub_pd(iy0,jy0);
1439             dz00             = _mm256_sub_pd(iz0,jz0);
1440             dx11             = _mm256_sub_pd(ix1,jx1);
1441             dy11             = _mm256_sub_pd(iy1,jy1);
1442             dz11             = _mm256_sub_pd(iz1,jz1);
1443             dx12             = _mm256_sub_pd(ix1,jx2);
1444             dy12             = _mm256_sub_pd(iy1,jy2);
1445             dz12             = _mm256_sub_pd(iz1,jz2);
1446             dx13             = _mm256_sub_pd(ix1,jx3);
1447             dy13             = _mm256_sub_pd(iy1,jy3);
1448             dz13             = _mm256_sub_pd(iz1,jz3);
1449             dx21             = _mm256_sub_pd(ix2,jx1);
1450             dy21             = _mm256_sub_pd(iy2,jy1);
1451             dz21             = _mm256_sub_pd(iz2,jz1);
1452             dx22             = _mm256_sub_pd(ix2,jx2);
1453             dy22             = _mm256_sub_pd(iy2,jy2);
1454             dz22             = _mm256_sub_pd(iz2,jz2);
1455             dx23             = _mm256_sub_pd(ix2,jx3);
1456             dy23             = _mm256_sub_pd(iy2,jy3);
1457             dz23             = _mm256_sub_pd(iz2,jz3);
1458             dx31             = _mm256_sub_pd(ix3,jx1);
1459             dy31             = _mm256_sub_pd(iy3,jy1);
1460             dz31             = _mm256_sub_pd(iz3,jz1);
1461             dx32             = _mm256_sub_pd(ix3,jx2);
1462             dy32             = _mm256_sub_pd(iy3,jy2);
1463             dz32             = _mm256_sub_pd(iz3,jz2);
1464             dx33             = _mm256_sub_pd(ix3,jx3);
1465             dy33             = _mm256_sub_pd(iy3,jy3);
1466             dz33             = _mm256_sub_pd(iz3,jz3);
1467
1468             /* Calculate squared distance and things based on it */
1469             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
1470             rsq11            = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
1471             rsq12            = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
1472             rsq13            = gmx_mm256_calc_rsq_pd(dx13,dy13,dz13);
1473             rsq21            = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
1474             rsq22            = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
1475             rsq23            = gmx_mm256_calc_rsq_pd(dx23,dy23,dz23);
1476             rsq31            = gmx_mm256_calc_rsq_pd(dx31,dy31,dz31);
1477             rsq32            = gmx_mm256_calc_rsq_pd(dx32,dy32,dz32);
1478             rsq33            = gmx_mm256_calc_rsq_pd(dx33,dy33,dz33);
1479
1480             rinv11           = gmx_mm256_invsqrt_pd(rsq11);
1481             rinv12           = gmx_mm256_invsqrt_pd(rsq12);
1482             rinv13           = gmx_mm256_invsqrt_pd(rsq13);
1483             rinv21           = gmx_mm256_invsqrt_pd(rsq21);
1484             rinv22           = gmx_mm256_invsqrt_pd(rsq22);
1485             rinv23           = gmx_mm256_invsqrt_pd(rsq23);
1486             rinv31           = gmx_mm256_invsqrt_pd(rsq31);
1487             rinv32           = gmx_mm256_invsqrt_pd(rsq32);
1488             rinv33           = gmx_mm256_invsqrt_pd(rsq33);
1489
1490             rinvsq00         = gmx_mm256_inv_pd(rsq00);
1491             rinvsq11         = _mm256_mul_pd(rinv11,rinv11);
1492             rinvsq12         = _mm256_mul_pd(rinv12,rinv12);
1493             rinvsq13         = _mm256_mul_pd(rinv13,rinv13);
1494             rinvsq21         = _mm256_mul_pd(rinv21,rinv21);
1495             rinvsq22         = _mm256_mul_pd(rinv22,rinv22);
1496             rinvsq23         = _mm256_mul_pd(rinv23,rinv23);
1497             rinvsq31         = _mm256_mul_pd(rinv31,rinv31);
1498             rinvsq32         = _mm256_mul_pd(rinv32,rinv32);
1499             rinvsq33         = _mm256_mul_pd(rinv33,rinv33);
1500
1501             fjx0             = _mm256_setzero_pd();
1502             fjy0             = _mm256_setzero_pd();
1503             fjz0             = _mm256_setzero_pd();
1504             fjx1             = _mm256_setzero_pd();
1505             fjy1             = _mm256_setzero_pd();
1506             fjz1             = _mm256_setzero_pd();
1507             fjx2             = _mm256_setzero_pd();
1508             fjy2             = _mm256_setzero_pd();
1509             fjz2             = _mm256_setzero_pd();
1510             fjx3             = _mm256_setzero_pd();
1511             fjy3             = _mm256_setzero_pd();
1512             fjz3             = _mm256_setzero_pd();
1513
1514             /**************************
1515              * CALCULATE INTERACTIONS *
1516              **************************/
1517
1518             if (gmx_mm256_any_lt(rsq00,rcutoff2))
1519             {
1520
1521             /* LENNARD-JONES DISPERSION/REPULSION */
1522
1523             rinvsix          = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1524             fvdw             = _mm256_mul_pd(_mm256_sub_pd(_mm256_mul_pd(c12_00,rinvsix),c6_00),_mm256_mul_pd(rinvsix,rinvsq00));
1525
1526             cutoff_mask      = _mm256_cmp_pd(rsq00,rcutoff2,_CMP_LT_OQ);
1527
1528             fscal            = fvdw;
1529
1530             fscal            = _mm256_and_pd(fscal,cutoff_mask);
1531
1532             /* Calculate temporary vectorial force */
1533             tx               = _mm256_mul_pd(fscal,dx00);
1534             ty               = _mm256_mul_pd(fscal,dy00);
1535             tz               = _mm256_mul_pd(fscal,dz00);
1536
1537             /* Update vectorial force */
1538             fix0             = _mm256_add_pd(fix0,tx);
1539             fiy0             = _mm256_add_pd(fiy0,ty);
1540             fiz0             = _mm256_add_pd(fiz0,tz);
1541
1542             fjx0             = _mm256_add_pd(fjx0,tx);
1543             fjy0             = _mm256_add_pd(fjy0,ty);
1544             fjz0             = _mm256_add_pd(fjz0,tz);
1545
1546             }
1547
1548             /**************************
1549              * CALCULATE INTERACTIONS *
1550              **************************/
1551
1552             if (gmx_mm256_any_lt(rsq11,rcutoff2))
1553             {
1554
1555             /* REACTION-FIELD ELECTROSTATICS */
1556             felec            = _mm256_mul_pd(qq11,_mm256_sub_pd(_mm256_mul_pd(rinv11,rinvsq11),krf2));
1557
1558             cutoff_mask      = _mm256_cmp_pd(rsq11,rcutoff2,_CMP_LT_OQ);
1559
1560             fscal            = felec;
1561
1562             fscal            = _mm256_and_pd(fscal,cutoff_mask);
1563
1564             /* Calculate temporary vectorial force */
1565             tx               = _mm256_mul_pd(fscal,dx11);
1566             ty               = _mm256_mul_pd(fscal,dy11);
1567             tz               = _mm256_mul_pd(fscal,dz11);
1568
1569             /* Update vectorial force */
1570             fix1             = _mm256_add_pd(fix1,tx);
1571             fiy1             = _mm256_add_pd(fiy1,ty);
1572             fiz1             = _mm256_add_pd(fiz1,tz);
1573
1574             fjx1             = _mm256_add_pd(fjx1,tx);
1575             fjy1             = _mm256_add_pd(fjy1,ty);
1576             fjz1             = _mm256_add_pd(fjz1,tz);
1577
1578             }
1579
1580             /**************************
1581              * CALCULATE INTERACTIONS *
1582              **************************/
1583
1584             if (gmx_mm256_any_lt(rsq12,rcutoff2))
1585             {
1586
1587             /* REACTION-FIELD ELECTROSTATICS */
1588             felec            = _mm256_mul_pd(qq12,_mm256_sub_pd(_mm256_mul_pd(rinv12,rinvsq12),krf2));
1589
1590             cutoff_mask      = _mm256_cmp_pd(rsq12,rcutoff2,_CMP_LT_OQ);
1591
1592             fscal            = felec;
1593
1594             fscal            = _mm256_and_pd(fscal,cutoff_mask);
1595
1596             /* Calculate temporary vectorial force */
1597             tx               = _mm256_mul_pd(fscal,dx12);
1598             ty               = _mm256_mul_pd(fscal,dy12);
1599             tz               = _mm256_mul_pd(fscal,dz12);
1600
1601             /* Update vectorial force */
1602             fix1             = _mm256_add_pd(fix1,tx);
1603             fiy1             = _mm256_add_pd(fiy1,ty);
1604             fiz1             = _mm256_add_pd(fiz1,tz);
1605
1606             fjx2             = _mm256_add_pd(fjx2,tx);
1607             fjy2             = _mm256_add_pd(fjy2,ty);
1608             fjz2             = _mm256_add_pd(fjz2,tz);
1609
1610             }
1611
1612             /**************************
1613              * CALCULATE INTERACTIONS *
1614              **************************/
1615
1616             if (gmx_mm256_any_lt(rsq13,rcutoff2))
1617             {
1618
1619             /* REACTION-FIELD ELECTROSTATICS */
1620             felec            = _mm256_mul_pd(qq13,_mm256_sub_pd(_mm256_mul_pd(rinv13,rinvsq13),krf2));
1621
1622             cutoff_mask      = _mm256_cmp_pd(rsq13,rcutoff2,_CMP_LT_OQ);
1623
1624             fscal            = felec;
1625
1626             fscal            = _mm256_and_pd(fscal,cutoff_mask);
1627
1628             /* Calculate temporary vectorial force */
1629             tx               = _mm256_mul_pd(fscal,dx13);
1630             ty               = _mm256_mul_pd(fscal,dy13);
1631             tz               = _mm256_mul_pd(fscal,dz13);
1632
1633             /* Update vectorial force */
1634             fix1             = _mm256_add_pd(fix1,tx);
1635             fiy1             = _mm256_add_pd(fiy1,ty);
1636             fiz1             = _mm256_add_pd(fiz1,tz);
1637
1638             fjx3             = _mm256_add_pd(fjx3,tx);
1639             fjy3             = _mm256_add_pd(fjy3,ty);
1640             fjz3             = _mm256_add_pd(fjz3,tz);
1641
1642             }
1643
1644             /**************************
1645              * CALCULATE INTERACTIONS *
1646              **************************/
1647
1648             if (gmx_mm256_any_lt(rsq21,rcutoff2))
1649             {
1650
1651             /* REACTION-FIELD ELECTROSTATICS */
1652             felec            = _mm256_mul_pd(qq21,_mm256_sub_pd(_mm256_mul_pd(rinv21,rinvsq21),krf2));
1653
1654             cutoff_mask      = _mm256_cmp_pd(rsq21,rcutoff2,_CMP_LT_OQ);
1655
1656             fscal            = felec;
1657
1658             fscal            = _mm256_and_pd(fscal,cutoff_mask);
1659
1660             /* Calculate temporary vectorial force */
1661             tx               = _mm256_mul_pd(fscal,dx21);
1662             ty               = _mm256_mul_pd(fscal,dy21);
1663             tz               = _mm256_mul_pd(fscal,dz21);
1664
1665             /* Update vectorial force */
1666             fix2             = _mm256_add_pd(fix2,tx);
1667             fiy2             = _mm256_add_pd(fiy2,ty);
1668             fiz2             = _mm256_add_pd(fiz2,tz);
1669
1670             fjx1             = _mm256_add_pd(fjx1,tx);
1671             fjy1             = _mm256_add_pd(fjy1,ty);
1672             fjz1             = _mm256_add_pd(fjz1,tz);
1673
1674             }
1675
1676             /**************************
1677              * CALCULATE INTERACTIONS *
1678              **************************/
1679
1680             if (gmx_mm256_any_lt(rsq22,rcutoff2))
1681             {
1682
1683             /* REACTION-FIELD ELECTROSTATICS */
1684             felec            = _mm256_mul_pd(qq22,_mm256_sub_pd(_mm256_mul_pd(rinv22,rinvsq22),krf2));
1685
1686             cutoff_mask      = _mm256_cmp_pd(rsq22,rcutoff2,_CMP_LT_OQ);
1687
1688             fscal            = felec;
1689
1690             fscal            = _mm256_and_pd(fscal,cutoff_mask);
1691
1692             /* Calculate temporary vectorial force */
1693             tx               = _mm256_mul_pd(fscal,dx22);
1694             ty               = _mm256_mul_pd(fscal,dy22);
1695             tz               = _mm256_mul_pd(fscal,dz22);
1696
1697             /* Update vectorial force */
1698             fix2             = _mm256_add_pd(fix2,tx);
1699             fiy2             = _mm256_add_pd(fiy2,ty);
1700             fiz2             = _mm256_add_pd(fiz2,tz);
1701
1702             fjx2             = _mm256_add_pd(fjx2,tx);
1703             fjy2             = _mm256_add_pd(fjy2,ty);
1704             fjz2             = _mm256_add_pd(fjz2,tz);
1705
1706             }
1707
1708             /**************************
1709              * CALCULATE INTERACTIONS *
1710              **************************/
1711
1712             if (gmx_mm256_any_lt(rsq23,rcutoff2))
1713             {
1714
1715             /* REACTION-FIELD ELECTROSTATICS */
1716             felec            = _mm256_mul_pd(qq23,_mm256_sub_pd(_mm256_mul_pd(rinv23,rinvsq23),krf2));
1717
1718             cutoff_mask      = _mm256_cmp_pd(rsq23,rcutoff2,_CMP_LT_OQ);
1719
1720             fscal            = felec;
1721
1722             fscal            = _mm256_and_pd(fscal,cutoff_mask);
1723
1724             /* Calculate temporary vectorial force */
1725             tx               = _mm256_mul_pd(fscal,dx23);
1726             ty               = _mm256_mul_pd(fscal,dy23);
1727             tz               = _mm256_mul_pd(fscal,dz23);
1728
1729             /* Update vectorial force */
1730             fix2             = _mm256_add_pd(fix2,tx);
1731             fiy2             = _mm256_add_pd(fiy2,ty);
1732             fiz2             = _mm256_add_pd(fiz2,tz);
1733
1734             fjx3             = _mm256_add_pd(fjx3,tx);
1735             fjy3             = _mm256_add_pd(fjy3,ty);
1736             fjz3             = _mm256_add_pd(fjz3,tz);
1737
1738             }
1739
1740             /**************************
1741              * CALCULATE INTERACTIONS *
1742              **************************/
1743
1744             if (gmx_mm256_any_lt(rsq31,rcutoff2))
1745             {
1746
1747             /* REACTION-FIELD ELECTROSTATICS */
1748             felec            = _mm256_mul_pd(qq31,_mm256_sub_pd(_mm256_mul_pd(rinv31,rinvsq31),krf2));
1749
1750             cutoff_mask      = _mm256_cmp_pd(rsq31,rcutoff2,_CMP_LT_OQ);
1751
1752             fscal            = felec;
1753
1754             fscal            = _mm256_and_pd(fscal,cutoff_mask);
1755
1756             /* Calculate temporary vectorial force */
1757             tx               = _mm256_mul_pd(fscal,dx31);
1758             ty               = _mm256_mul_pd(fscal,dy31);
1759             tz               = _mm256_mul_pd(fscal,dz31);
1760
1761             /* Update vectorial force */
1762             fix3             = _mm256_add_pd(fix3,tx);
1763             fiy3             = _mm256_add_pd(fiy3,ty);
1764             fiz3             = _mm256_add_pd(fiz3,tz);
1765
1766             fjx1             = _mm256_add_pd(fjx1,tx);
1767             fjy1             = _mm256_add_pd(fjy1,ty);
1768             fjz1             = _mm256_add_pd(fjz1,tz);
1769
1770             }
1771
1772             /**************************
1773              * CALCULATE INTERACTIONS *
1774              **************************/
1775
1776             if (gmx_mm256_any_lt(rsq32,rcutoff2))
1777             {
1778
1779             /* REACTION-FIELD ELECTROSTATICS */
1780             felec            = _mm256_mul_pd(qq32,_mm256_sub_pd(_mm256_mul_pd(rinv32,rinvsq32),krf2));
1781
1782             cutoff_mask      = _mm256_cmp_pd(rsq32,rcutoff2,_CMP_LT_OQ);
1783
1784             fscal            = felec;
1785
1786             fscal            = _mm256_and_pd(fscal,cutoff_mask);
1787
1788             /* Calculate temporary vectorial force */
1789             tx               = _mm256_mul_pd(fscal,dx32);
1790             ty               = _mm256_mul_pd(fscal,dy32);
1791             tz               = _mm256_mul_pd(fscal,dz32);
1792
1793             /* Update vectorial force */
1794             fix3             = _mm256_add_pd(fix3,tx);
1795             fiy3             = _mm256_add_pd(fiy3,ty);
1796             fiz3             = _mm256_add_pd(fiz3,tz);
1797
1798             fjx2             = _mm256_add_pd(fjx2,tx);
1799             fjy2             = _mm256_add_pd(fjy2,ty);
1800             fjz2             = _mm256_add_pd(fjz2,tz);
1801
1802             }
1803
1804             /**************************
1805              * CALCULATE INTERACTIONS *
1806              **************************/
1807
1808             if (gmx_mm256_any_lt(rsq33,rcutoff2))
1809             {
1810
1811             /* REACTION-FIELD ELECTROSTATICS */
1812             felec            = _mm256_mul_pd(qq33,_mm256_sub_pd(_mm256_mul_pd(rinv33,rinvsq33),krf2));
1813
1814             cutoff_mask      = _mm256_cmp_pd(rsq33,rcutoff2,_CMP_LT_OQ);
1815
1816             fscal            = felec;
1817
1818             fscal            = _mm256_and_pd(fscal,cutoff_mask);
1819
1820             /* Calculate temporary vectorial force */
1821             tx               = _mm256_mul_pd(fscal,dx33);
1822             ty               = _mm256_mul_pd(fscal,dy33);
1823             tz               = _mm256_mul_pd(fscal,dz33);
1824
1825             /* Update vectorial force */
1826             fix3             = _mm256_add_pd(fix3,tx);
1827             fiy3             = _mm256_add_pd(fiy3,ty);
1828             fiz3             = _mm256_add_pd(fiz3,tz);
1829
1830             fjx3             = _mm256_add_pd(fjx3,tx);
1831             fjy3             = _mm256_add_pd(fjy3,ty);
1832             fjz3             = _mm256_add_pd(fjz3,tz);
1833
1834             }
1835
1836             fjptrA             = f+j_coord_offsetA;
1837             fjptrB             = f+j_coord_offsetB;
1838             fjptrC             = f+j_coord_offsetC;
1839             fjptrD             = f+j_coord_offsetD;
1840
1841             gmx_mm256_decrement_4rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
1842                                                       fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1843                                                       fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1844
1845             /* Inner loop uses 303 flops */
1846         }
1847
1848         if(jidx<j_index_end)
1849         {
1850
1851             /* Get j neighbor index, and coordinate index */
1852             jnrlistA         = jjnr[jidx];
1853             jnrlistB         = jjnr[jidx+1];
1854             jnrlistC         = jjnr[jidx+2];
1855             jnrlistD         = jjnr[jidx+3];
1856             /* Sign of each element will be negative for non-real atoms.
1857              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1858              * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
1859              */
1860             tmpmask0 = gmx_mm_castsi128_pd(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1861
1862             tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
1863             tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
1864             dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
1865
1866             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
1867             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
1868             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
1869             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
1870             j_coord_offsetA  = DIM*jnrA;
1871             j_coord_offsetB  = DIM*jnrB;
1872             j_coord_offsetC  = DIM*jnrC;
1873             j_coord_offsetD  = DIM*jnrD;
1874
1875             /* load j atom coordinates */
1876             gmx_mm256_load_4rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1877                                                  x+j_coord_offsetC,x+j_coord_offsetD,
1878                                                  &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1879                                                  &jy2,&jz2,&jx3,&jy3,&jz3);
1880
1881             /* Calculate displacement vector */
1882             dx00             = _mm256_sub_pd(ix0,jx0);
1883             dy00             = _mm256_sub_pd(iy0,jy0);
1884             dz00             = _mm256_sub_pd(iz0,jz0);
1885             dx11             = _mm256_sub_pd(ix1,jx1);
1886             dy11             = _mm256_sub_pd(iy1,jy1);
1887             dz11             = _mm256_sub_pd(iz1,jz1);
1888             dx12             = _mm256_sub_pd(ix1,jx2);
1889             dy12             = _mm256_sub_pd(iy1,jy2);
1890             dz12             = _mm256_sub_pd(iz1,jz2);
1891             dx13             = _mm256_sub_pd(ix1,jx3);
1892             dy13             = _mm256_sub_pd(iy1,jy3);
1893             dz13             = _mm256_sub_pd(iz1,jz3);
1894             dx21             = _mm256_sub_pd(ix2,jx1);
1895             dy21             = _mm256_sub_pd(iy2,jy1);
1896             dz21             = _mm256_sub_pd(iz2,jz1);
1897             dx22             = _mm256_sub_pd(ix2,jx2);
1898             dy22             = _mm256_sub_pd(iy2,jy2);
1899             dz22             = _mm256_sub_pd(iz2,jz2);
1900             dx23             = _mm256_sub_pd(ix2,jx3);
1901             dy23             = _mm256_sub_pd(iy2,jy3);
1902             dz23             = _mm256_sub_pd(iz2,jz3);
1903             dx31             = _mm256_sub_pd(ix3,jx1);
1904             dy31             = _mm256_sub_pd(iy3,jy1);
1905             dz31             = _mm256_sub_pd(iz3,jz1);
1906             dx32             = _mm256_sub_pd(ix3,jx2);
1907             dy32             = _mm256_sub_pd(iy3,jy2);
1908             dz32             = _mm256_sub_pd(iz3,jz2);
1909             dx33             = _mm256_sub_pd(ix3,jx3);
1910             dy33             = _mm256_sub_pd(iy3,jy3);
1911             dz33             = _mm256_sub_pd(iz3,jz3);
1912
1913             /* Calculate squared distance and things based on it */
1914             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
1915             rsq11            = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
1916             rsq12            = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
1917             rsq13            = gmx_mm256_calc_rsq_pd(dx13,dy13,dz13);
1918             rsq21            = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
1919             rsq22            = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
1920             rsq23            = gmx_mm256_calc_rsq_pd(dx23,dy23,dz23);
1921             rsq31            = gmx_mm256_calc_rsq_pd(dx31,dy31,dz31);
1922             rsq32            = gmx_mm256_calc_rsq_pd(dx32,dy32,dz32);
1923             rsq33            = gmx_mm256_calc_rsq_pd(dx33,dy33,dz33);
1924
1925             rinv11           = gmx_mm256_invsqrt_pd(rsq11);
1926             rinv12           = gmx_mm256_invsqrt_pd(rsq12);
1927             rinv13           = gmx_mm256_invsqrt_pd(rsq13);
1928             rinv21           = gmx_mm256_invsqrt_pd(rsq21);
1929             rinv22           = gmx_mm256_invsqrt_pd(rsq22);
1930             rinv23           = gmx_mm256_invsqrt_pd(rsq23);
1931             rinv31           = gmx_mm256_invsqrt_pd(rsq31);
1932             rinv32           = gmx_mm256_invsqrt_pd(rsq32);
1933             rinv33           = gmx_mm256_invsqrt_pd(rsq33);
1934
1935             rinvsq00         = gmx_mm256_inv_pd(rsq00);
1936             rinvsq11         = _mm256_mul_pd(rinv11,rinv11);
1937             rinvsq12         = _mm256_mul_pd(rinv12,rinv12);
1938             rinvsq13         = _mm256_mul_pd(rinv13,rinv13);
1939             rinvsq21         = _mm256_mul_pd(rinv21,rinv21);
1940             rinvsq22         = _mm256_mul_pd(rinv22,rinv22);
1941             rinvsq23         = _mm256_mul_pd(rinv23,rinv23);
1942             rinvsq31         = _mm256_mul_pd(rinv31,rinv31);
1943             rinvsq32         = _mm256_mul_pd(rinv32,rinv32);
1944             rinvsq33         = _mm256_mul_pd(rinv33,rinv33);
1945
1946             fjx0             = _mm256_setzero_pd();
1947             fjy0             = _mm256_setzero_pd();
1948             fjz0             = _mm256_setzero_pd();
1949             fjx1             = _mm256_setzero_pd();
1950             fjy1             = _mm256_setzero_pd();
1951             fjz1             = _mm256_setzero_pd();
1952             fjx2             = _mm256_setzero_pd();
1953             fjy2             = _mm256_setzero_pd();
1954             fjz2             = _mm256_setzero_pd();
1955             fjx3             = _mm256_setzero_pd();
1956             fjy3             = _mm256_setzero_pd();
1957             fjz3             = _mm256_setzero_pd();
1958
1959             /**************************
1960              * CALCULATE INTERACTIONS *
1961              **************************/
1962
1963             if (gmx_mm256_any_lt(rsq00,rcutoff2))
1964             {
1965
1966             /* LENNARD-JONES DISPERSION/REPULSION */
1967
1968             rinvsix          = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1969             fvdw             = _mm256_mul_pd(_mm256_sub_pd(_mm256_mul_pd(c12_00,rinvsix),c6_00),_mm256_mul_pd(rinvsix,rinvsq00));
1970
1971             cutoff_mask      = _mm256_cmp_pd(rsq00,rcutoff2,_CMP_LT_OQ);
1972
1973             fscal            = fvdw;
1974
1975             fscal            = _mm256_and_pd(fscal,cutoff_mask);
1976
1977             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
1978
1979             /* Calculate temporary vectorial force */
1980             tx               = _mm256_mul_pd(fscal,dx00);
1981             ty               = _mm256_mul_pd(fscal,dy00);
1982             tz               = _mm256_mul_pd(fscal,dz00);
1983
1984             /* Update vectorial force */
1985             fix0             = _mm256_add_pd(fix0,tx);
1986             fiy0             = _mm256_add_pd(fiy0,ty);
1987             fiz0             = _mm256_add_pd(fiz0,tz);
1988
1989             fjx0             = _mm256_add_pd(fjx0,tx);
1990             fjy0             = _mm256_add_pd(fjy0,ty);
1991             fjz0             = _mm256_add_pd(fjz0,tz);
1992
1993             }
1994
1995             /**************************
1996              * CALCULATE INTERACTIONS *
1997              **************************/
1998
1999             if (gmx_mm256_any_lt(rsq11,rcutoff2))
2000             {
2001
2002             /* REACTION-FIELD ELECTROSTATICS */
2003             felec            = _mm256_mul_pd(qq11,_mm256_sub_pd(_mm256_mul_pd(rinv11,rinvsq11),krf2));
2004
2005             cutoff_mask      = _mm256_cmp_pd(rsq11,rcutoff2,_CMP_LT_OQ);
2006
2007             fscal            = felec;
2008
2009             fscal            = _mm256_and_pd(fscal,cutoff_mask);
2010
2011             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
2012
2013             /* Calculate temporary vectorial force */
2014             tx               = _mm256_mul_pd(fscal,dx11);
2015             ty               = _mm256_mul_pd(fscal,dy11);
2016             tz               = _mm256_mul_pd(fscal,dz11);
2017
2018             /* Update vectorial force */
2019             fix1             = _mm256_add_pd(fix1,tx);
2020             fiy1             = _mm256_add_pd(fiy1,ty);
2021             fiz1             = _mm256_add_pd(fiz1,tz);
2022
2023             fjx1             = _mm256_add_pd(fjx1,tx);
2024             fjy1             = _mm256_add_pd(fjy1,ty);
2025             fjz1             = _mm256_add_pd(fjz1,tz);
2026
2027             }
2028
2029             /**************************
2030              * CALCULATE INTERACTIONS *
2031              **************************/
2032
2033             if (gmx_mm256_any_lt(rsq12,rcutoff2))
2034             {
2035
2036             /* REACTION-FIELD ELECTROSTATICS */
2037             felec            = _mm256_mul_pd(qq12,_mm256_sub_pd(_mm256_mul_pd(rinv12,rinvsq12),krf2));
2038
2039             cutoff_mask      = _mm256_cmp_pd(rsq12,rcutoff2,_CMP_LT_OQ);
2040
2041             fscal            = felec;
2042
2043             fscal            = _mm256_and_pd(fscal,cutoff_mask);
2044
2045             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
2046
2047             /* Calculate temporary vectorial force */
2048             tx               = _mm256_mul_pd(fscal,dx12);
2049             ty               = _mm256_mul_pd(fscal,dy12);
2050             tz               = _mm256_mul_pd(fscal,dz12);
2051
2052             /* Update vectorial force */
2053             fix1             = _mm256_add_pd(fix1,tx);
2054             fiy1             = _mm256_add_pd(fiy1,ty);
2055             fiz1             = _mm256_add_pd(fiz1,tz);
2056
2057             fjx2             = _mm256_add_pd(fjx2,tx);
2058             fjy2             = _mm256_add_pd(fjy2,ty);
2059             fjz2             = _mm256_add_pd(fjz2,tz);
2060
2061             }
2062
2063             /**************************
2064              * CALCULATE INTERACTIONS *
2065              **************************/
2066
2067             if (gmx_mm256_any_lt(rsq13,rcutoff2))
2068             {
2069
2070             /* REACTION-FIELD ELECTROSTATICS */
2071             felec            = _mm256_mul_pd(qq13,_mm256_sub_pd(_mm256_mul_pd(rinv13,rinvsq13),krf2));
2072
2073             cutoff_mask      = _mm256_cmp_pd(rsq13,rcutoff2,_CMP_LT_OQ);
2074
2075             fscal            = felec;
2076
2077             fscal            = _mm256_and_pd(fscal,cutoff_mask);
2078
2079             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
2080
2081             /* Calculate temporary vectorial force */
2082             tx               = _mm256_mul_pd(fscal,dx13);
2083             ty               = _mm256_mul_pd(fscal,dy13);
2084             tz               = _mm256_mul_pd(fscal,dz13);
2085
2086             /* Update vectorial force */
2087             fix1             = _mm256_add_pd(fix1,tx);
2088             fiy1             = _mm256_add_pd(fiy1,ty);
2089             fiz1             = _mm256_add_pd(fiz1,tz);
2090
2091             fjx3             = _mm256_add_pd(fjx3,tx);
2092             fjy3             = _mm256_add_pd(fjy3,ty);
2093             fjz3             = _mm256_add_pd(fjz3,tz);
2094
2095             }
2096
2097             /**************************
2098              * CALCULATE INTERACTIONS *
2099              **************************/
2100
2101             if (gmx_mm256_any_lt(rsq21,rcutoff2))
2102             {
2103
2104             /* REACTION-FIELD ELECTROSTATICS */
2105             felec            = _mm256_mul_pd(qq21,_mm256_sub_pd(_mm256_mul_pd(rinv21,rinvsq21),krf2));
2106
2107             cutoff_mask      = _mm256_cmp_pd(rsq21,rcutoff2,_CMP_LT_OQ);
2108
2109             fscal            = felec;
2110
2111             fscal            = _mm256_and_pd(fscal,cutoff_mask);
2112
2113             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
2114
2115             /* Calculate temporary vectorial force */
2116             tx               = _mm256_mul_pd(fscal,dx21);
2117             ty               = _mm256_mul_pd(fscal,dy21);
2118             tz               = _mm256_mul_pd(fscal,dz21);
2119
2120             /* Update vectorial force */
2121             fix2             = _mm256_add_pd(fix2,tx);
2122             fiy2             = _mm256_add_pd(fiy2,ty);
2123             fiz2             = _mm256_add_pd(fiz2,tz);
2124
2125             fjx1             = _mm256_add_pd(fjx1,tx);
2126             fjy1             = _mm256_add_pd(fjy1,ty);
2127             fjz1             = _mm256_add_pd(fjz1,tz);
2128
2129             }
2130
2131             /**************************
2132              * CALCULATE INTERACTIONS *
2133              **************************/
2134
2135             if (gmx_mm256_any_lt(rsq22,rcutoff2))
2136             {
2137
2138             /* REACTION-FIELD ELECTROSTATICS */
2139             felec            = _mm256_mul_pd(qq22,_mm256_sub_pd(_mm256_mul_pd(rinv22,rinvsq22),krf2));
2140
2141             cutoff_mask      = _mm256_cmp_pd(rsq22,rcutoff2,_CMP_LT_OQ);
2142
2143             fscal            = felec;
2144
2145             fscal            = _mm256_and_pd(fscal,cutoff_mask);
2146
2147             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
2148
2149             /* Calculate temporary vectorial force */
2150             tx               = _mm256_mul_pd(fscal,dx22);
2151             ty               = _mm256_mul_pd(fscal,dy22);
2152             tz               = _mm256_mul_pd(fscal,dz22);
2153
2154             /* Update vectorial force */
2155             fix2             = _mm256_add_pd(fix2,tx);
2156             fiy2             = _mm256_add_pd(fiy2,ty);
2157             fiz2             = _mm256_add_pd(fiz2,tz);
2158
2159             fjx2             = _mm256_add_pd(fjx2,tx);
2160             fjy2             = _mm256_add_pd(fjy2,ty);
2161             fjz2             = _mm256_add_pd(fjz2,tz);
2162
2163             }
2164
2165             /**************************
2166              * CALCULATE INTERACTIONS *
2167              **************************/
2168
2169             if (gmx_mm256_any_lt(rsq23,rcutoff2))
2170             {
2171
2172             /* REACTION-FIELD ELECTROSTATICS */
2173             felec            = _mm256_mul_pd(qq23,_mm256_sub_pd(_mm256_mul_pd(rinv23,rinvsq23),krf2));
2174
2175             cutoff_mask      = _mm256_cmp_pd(rsq23,rcutoff2,_CMP_LT_OQ);
2176
2177             fscal            = felec;
2178
2179             fscal            = _mm256_and_pd(fscal,cutoff_mask);
2180
2181             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
2182
2183             /* Calculate temporary vectorial force */
2184             tx               = _mm256_mul_pd(fscal,dx23);
2185             ty               = _mm256_mul_pd(fscal,dy23);
2186             tz               = _mm256_mul_pd(fscal,dz23);
2187
2188             /* Update vectorial force */
2189             fix2             = _mm256_add_pd(fix2,tx);
2190             fiy2             = _mm256_add_pd(fiy2,ty);
2191             fiz2             = _mm256_add_pd(fiz2,tz);
2192
2193             fjx3             = _mm256_add_pd(fjx3,tx);
2194             fjy3             = _mm256_add_pd(fjy3,ty);
2195             fjz3             = _mm256_add_pd(fjz3,tz);
2196
2197             }
2198
2199             /**************************
2200              * CALCULATE INTERACTIONS *
2201              **************************/
2202
2203             if (gmx_mm256_any_lt(rsq31,rcutoff2))
2204             {
2205
2206             /* REACTION-FIELD ELECTROSTATICS */
2207             felec            = _mm256_mul_pd(qq31,_mm256_sub_pd(_mm256_mul_pd(rinv31,rinvsq31),krf2));
2208
2209             cutoff_mask      = _mm256_cmp_pd(rsq31,rcutoff2,_CMP_LT_OQ);
2210
2211             fscal            = felec;
2212
2213             fscal            = _mm256_and_pd(fscal,cutoff_mask);
2214
2215             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
2216
2217             /* Calculate temporary vectorial force */
2218             tx               = _mm256_mul_pd(fscal,dx31);
2219             ty               = _mm256_mul_pd(fscal,dy31);
2220             tz               = _mm256_mul_pd(fscal,dz31);
2221
2222             /* Update vectorial force */
2223             fix3             = _mm256_add_pd(fix3,tx);
2224             fiy3             = _mm256_add_pd(fiy3,ty);
2225             fiz3             = _mm256_add_pd(fiz3,tz);
2226
2227             fjx1             = _mm256_add_pd(fjx1,tx);
2228             fjy1             = _mm256_add_pd(fjy1,ty);
2229             fjz1             = _mm256_add_pd(fjz1,tz);
2230
2231             }
2232
2233             /**************************
2234              * CALCULATE INTERACTIONS *
2235              **************************/
2236
2237             if (gmx_mm256_any_lt(rsq32,rcutoff2))
2238             {
2239
2240             /* REACTION-FIELD ELECTROSTATICS */
2241             felec            = _mm256_mul_pd(qq32,_mm256_sub_pd(_mm256_mul_pd(rinv32,rinvsq32),krf2));
2242
2243             cutoff_mask      = _mm256_cmp_pd(rsq32,rcutoff2,_CMP_LT_OQ);
2244
2245             fscal            = felec;
2246
2247             fscal            = _mm256_and_pd(fscal,cutoff_mask);
2248
2249             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
2250
2251             /* Calculate temporary vectorial force */
2252             tx               = _mm256_mul_pd(fscal,dx32);
2253             ty               = _mm256_mul_pd(fscal,dy32);
2254             tz               = _mm256_mul_pd(fscal,dz32);
2255
2256             /* Update vectorial force */
2257             fix3             = _mm256_add_pd(fix3,tx);
2258             fiy3             = _mm256_add_pd(fiy3,ty);
2259             fiz3             = _mm256_add_pd(fiz3,tz);
2260
2261             fjx2             = _mm256_add_pd(fjx2,tx);
2262             fjy2             = _mm256_add_pd(fjy2,ty);
2263             fjz2             = _mm256_add_pd(fjz2,tz);
2264
2265             }
2266
2267             /**************************
2268              * CALCULATE INTERACTIONS *
2269              **************************/
2270
2271             if (gmx_mm256_any_lt(rsq33,rcutoff2))
2272             {
2273
2274             /* REACTION-FIELD ELECTROSTATICS */
2275             felec            = _mm256_mul_pd(qq33,_mm256_sub_pd(_mm256_mul_pd(rinv33,rinvsq33),krf2));
2276
2277             cutoff_mask      = _mm256_cmp_pd(rsq33,rcutoff2,_CMP_LT_OQ);
2278
2279             fscal            = felec;
2280
2281             fscal            = _mm256_and_pd(fscal,cutoff_mask);
2282
2283             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
2284
2285             /* Calculate temporary vectorial force */
2286             tx               = _mm256_mul_pd(fscal,dx33);
2287             ty               = _mm256_mul_pd(fscal,dy33);
2288             tz               = _mm256_mul_pd(fscal,dz33);
2289
2290             /* Update vectorial force */
2291             fix3             = _mm256_add_pd(fix3,tx);
2292             fiy3             = _mm256_add_pd(fiy3,ty);
2293             fiz3             = _mm256_add_pd(fiz3,tz);
2294
2295             fjx3             = _mm256_add_pd(fjx3,tx);
2296             fjy3             = _mm256_add_pd(fjy3,ty);
2297             fjz3             = _mm256_add_pd(fjz3,tz);
2298
2299             }
2300
2301             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
2302             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
2303             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
2304             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
2305
2306             gmx_mm256_decrement_4rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
2307                                                       fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
2308                                                       fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2309
2310             /* Inner loop uses 303 flops */
2311         }
2312
2313         /* End of innermost loop */
2314
2315         gmx_mm256_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
2316                                                  f+i_coord_offset,fshift+i_shift_offset);
2317
2318         /* Increment number of inner iterations */
2319         inneriter                  += j_index_end - j_index_start;
2320
2321         /* Outer loop uses 24 flops */
2322     }
2323
2324     /* Increment number of outer iterations */
2325     outeriter        += nri;
2326
2327     /* Update outer/inner flops */
2328
2329     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*303);
2330 }