src/gromacs/gmxlib/nonbonded/nb_kernel_avx_256_single/nb_kernel_ElecRFCut_VdwLJSh_GeomW4W4_avx_256_single.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
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  17  * Lesser General Public License for more details.
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  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS avx_256_single kernel generator.
  37  */
  38 #include "config.h"
  39
  40 #include <math.h>
  41
  42 #include "../nb_kernel.h"
  43 #include "gromacs/legacyheaders/types/simple.h"
  44 #include "gromacs/math/vec.h"
  45 #include "gromacs/legacyheaders/nrnb.h"
  46
  47 #include "gromacs/simd/math_x86_avx_256_single.h"
  48 #include "kernelutil_x86_avx_256_single.h"
  49
  50 /*
  51  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwLJSh_GeomW4W4_VF_avx_256_single
  52  * Electrostatics interaction: ReactionField
  53  * VdW interaction:            LennardJones
  54  * Geometry:                   Water4-Water4
  55  * Calculate force/pot:        PotentialAndForce
  56  */
  57 void
  58 nb_kernel_ElecRFCut_VdwLJSh_GeomW4W4_VF_avx_256_single
  59                     (t_nblist                    * gmx_restrict       nlist,
  60                      rvec                        * gmx_restrict          xx,
  61                      rvec                        * gmx_restrict          ff,
  62                      t_forcerec                  * gmx_restrict          fr,
  63                      t_mdatoms                   * gmx_restrict     mdatoms,
  64                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  65                      t_nrnb                      * gmx_restrict        nrnb)
  66 {
  67     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  68      * just 0 for non-waters.
  69      * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
  70      * jnr indices corresponding to data put in the four positions in the SIMD register.
  71      */
  72     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  73     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  74     int              jnrA,jnrB,jnrC,jnrD;
  75     int              jnrE,jnrF,jnrG,jnrH;
  76     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
  77     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
  78     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  79     int              j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
  80     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  81     real             rcutoff_scalar;
  82     real             *shiftvec,*fshift,*x,*f;
  83     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
  84     real             scratch[4*DIM];
  85     __m256           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  86     real *           vdwioffsetptr0;
  87     __m256           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  88     real *           vdwioffsetptr1;
  89     __m256           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  90     real *           vdwioffsetptr2;
  91     __m256           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  92     real *           vdwioffsetptr3;
  93     __m256           ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  94     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
  95     __m256           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  96     int              vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D,vdwjidx1E,vdwjidx1F,vdwjidx1G,vdwjidx1H;
  97     __m256           jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  98     int              vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D,vdwjidx2E,vdwjidx2F,vdwjidx2G,vdwjidx2H;
  99     __m256           jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
 100     int              vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D,vdwjidx3E,vdwjidx3F,vdwjidx3G,vdwjidx3H;
 101     __m256           jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
 102     __m256           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 103     __m256           dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
 104     __m256           dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
 105     __m256           dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
 106     __m256           dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
 107     __m256           dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
 108     __m256           dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
 109     __m256           dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
 110     __m256           dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
 111     __m256           dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
 112     __m256           velec,felec,velecsum,facel,crf,krf,krf2;
 113     real             *charge;
 114     int              nvdwtype;
 115     __m256           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 116     int              *vdwtype;
 117     real             *vdwparam;
 118     __m256           one_sixth   = _mm256_set1_ps(1.0/6.0);
 119     __m256           one_twelfth = _mm256_set1_ps(1.0/12.0);
 120     __m256           dummy_mask,cutoff_mask;
 121     __m256           signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
 122     __m256           one     = _mm256_set1_ps(1.0);
 123     __m256           two     = _mm256_set1_ps(2.0);
 124     x                = xx[0];
 125     f                = ff[0];
 126
 127     nri              = nlist->nri;
 128     iinr             = nlist->iinr;
 129     jindex           = nlist->jindex;
 130     jjnr             = nlist->jjnr;
 131     shiftidx         = nlist->shift;
 132     gid              = nlist->gid;
 133     shiftvec         = fr->shift_vec[0];
 134     fshift           = fr->fshift[0];
 135     facel            = _mm256_set1_ps(fr->epsfac);
 136     charge           = mdatoms->chargeA;
 137     krf              = _mm256_set1_ps(fr->ic->k_rf);
 138     krf2             = _mm256_set1_ps(fr->ic->k_rf*2.0);
 139     crf              = _mm256_set1_ps(fr->ic->c_rf);
 140     nvdwtype         = fr->ntype;
 141     vdwparam         = fr->nbfp;
 142     vdwtype          = mdatoms->typeA;
 143
 144     /* Setup water-specific parameters */
 145     inr              = nlist->iinr[0];
 146     iq1              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
 147     iq2              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
 148     iq3              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+3]));
 149     vdwioffsetptr0   = vdwparam+2*nvdwtype*vdwtype[inr+0];
 150
 151     jq1              = _mm256_set1_ps(charge[inr+1]);
 152     jq2              = _mm256_set1_ps(charge[inr+2]);
 153     jq3              = _mm256_set1_ps(charge[inr+3]);
 154     vdwjidx0A        = 2*vdwtype[inr+0];
 155     c6_00            = _mm256_set1_ps(vdwioffsetptr0[vdwjidx0A]);
 156     c12_00           = _mm256_set1_ps(vdwioffsetptr0[vdwjidx0A+1]);
 157     qq11             = _mm256_mul_ps(iq1,jq1);
 158     qq12             = _mm256_mul_ps(iq1,jq2);
 159     qq13             = _mm256_mul_ps(iq1,jq3);
 160     qq21             = _mm256_mul_ps(iq2,jq1);
 161     qq22             = _mm256_mul_ps(iq2,jq2);
 162     qq23             = _mm256_mul_ps(iq2,jq3);
 163     qq31             = _mm256_mul_ps(iq3,jq1);
 164     qq32             = _mm256_mul_ps(iq3,jq2);
 165     qq33             = _mm256_mul_ps(iq3,jq3);
 166
 167     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 168     rcutoff_scalar   = fr->rcoulomb;
 169     rcutoff          = _mm256_set1_ps(rcutoff_scalar);
 170     rcutoff2         = _mm256_mul_ps(rcutoff,rcutoff);
 171
 172     sh_vdw_invrcut6  = _mm256_set1_ps(fr->ic->sh_invrc6);
 173     rvdw             = _mm256_set1_ps(fr->rvdw);
 174
 175     /* Avoid stupid compiler warnings */
 176     jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
 177     j_coord_offsetA = 0;
 178     j_coord_offsetB = 0;
 179     j_coord_offsetC = 0;
 180     j_coord_offsetD = 0;
 181     j_coord_offsetE = 0;
 182     j_coord_offsetF = 0;
 183     j_coord_offsetG = 0;
 184     j_coord_offsetH = 0;
 185
 186     outeriter        = 0;
 187     inneriter        = 0;
 188
 189     for(iidx=0;iidx<4*DIM;iidx++)
 190     {
 191         scratch[iidx] = 0.0;
 192     }
 193
 194     /* Start outer loop over neighborlists */
 195     for(iidx=0; iidx<nri; iidx++)
 196     {
 197         /* Load shift vector for this list */
 198         i_shift_offset   = DIM*shiftidx[iidx];
 199
 200         /* Load limits for loop over neighbors */
 201         j_index_start    = jindex[iidx];
 202         j_index_end      = jindex[iidx+1];
 203
 204         /* Get outer coordinate index */
 205         inr              = iinr[iidx];
 206         i_coord_offset   = DIM*inr;
 207
 208         /* Load i particle coords and add shift vector */
 209         gmx_mm256_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
 210                                                     &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 211
 212         fix0             = _mm256_setzero_ps();
 213         fiy0             = _mm256_setzero_ps();
 214         fiz0             = _mm256_setzero_ps();
 215         fix1             = _mm256_setzero_ps();
 216         fiy1             = _mm256_setzero_ps();
 217         fiz1             = _mm256_setzero_ps();
 218         fix2             = _mm256_setzero_ps();
 219         fiy2             = _mm256_setzero_ps();
 220         fiz2             = _mm256_setzero_ps();
 221         fix3             = _mm256_setzero_ps();
 222         fiy3             = _mm256_setzero_ps();
 223         fiz3             = _mm256_setzero_ps();
 224
 225         /* Reset potential sums */
 226         velecsum         = _mm256_setzero_ps();
 227         vvdwsum          = _mm256_setzero_ps();
 228
 229         /* Start inner kernel loop */
 230         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
 231         {
 232
 233             /* Get j neighbor index, and coordinate index */
 234             jnrA             = jjnr[jidx];
 235             jnrB             = jjnr[jidx+1];
 236             jnrC             = jjnr[jidx+2];
 237             jnrD             = jjnr[jidx+3];
 238             jnrE             = jjnr[jidx+4];
 239             jnrF             = jjnr[jidx+5];
 240             jnrG             = jjnr[jidx+6];
 241             jnrH             = jjnr[jidx+7];
 242             j_coord_offsetA  = DIM*jnrA;
 243             j_coord_offsetB  = DIM*jnrB;
 244             j_coord_offsetC  = DIM*jnrC;
 245             j_coord_offsetD  = DIM*jnrD;
 246             j_coord_offsetE  = DIM*jnrE;
 247             j_coord_offsetF  = DIM*jnrF;
 248             j_coord_offsetG  = DIM*jnrG;
 249             j_coord_offsetH  = DIM*jnrH;
 250
 251             /* load j atom coordinates */
 252             gmx_mm256_load_4rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 253                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 254                                                  x+j_coord_offsetE,x+j_coord_offsetF,
 255                                                  x+j_coord_offsetG,x+j_coord_offsetH,
 256                                                  &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
 257                                                  &jy2,&jz2,&jx3,&jy3,&jz3);
 258
 259             /* Calculate displacement vector */
 260             dx00             = _mm256_sub_ps(ix0,jx0);
 261             dy00             = _mm256_sub_ps(iy0,jy0);
 262             dz00             = _mm256_sub_ps(iz0,jz0);
 263             dx11             = _mm256_sub_ps(ix1,jx1);
 264             dy11             = _mm256_sub_ps(iy1,jy1);
 265             dz11             = _mm256_sub_ps(iz1,jz1);
 266             dx12             = _mm256_sub_ps(ix1,jx2);
 267             dy12             = _mm256_sub_ps(iy1,jy2);
 268             dz12             = _mm256_sub_ps(iz1,jz2);
 269             dx13             = _mm256_sub_ps(ix1,jx3);
 270             dy13             = _mm256_sub_ps(iy1,jy3);
 271             dz13             = _mm256_sub_ps(iz1,jz3);
 272             dx21             = _mm256_sub_ps(ix2,jx1);
 273             dy21             = _mm256_sub_ps(iy2,jy1);
 274             dz21             = _mm256_sub_ps(iz2,jz1);
 275             dx22             = _mm256_sub_ps(ix2,jx2);
 276             dy22             = _mm256_sub_ps(iy2,jy2);
 277             dz22             = _mm256_sub_ps(iz2,jz2);
 278             dx23             = _mm256_sub_ps(ix2,jx3);
 279             dy23             = _mm256_sub_ps(iy2,jy3);
 280             dz23             = _mm256_sub_ps(iz2,jz3);
 281             dx31             = _mm256_sub_ps(ix3,jx1);
 282             dy31             = _mm256_sub_ps(iy3,jy1);
 283             dz31             = _mm256_sub_ps(iz3,jz1);
 284             dx32             = _mm256_sub_ps(ix3,jx2);
 285             dy32             = _mm256_sub_ps(iy3,jy2);
 286             dz32             = _mm256_sub_ps(iz3,jz2);
 287             dx33             = _mm256_sub_ps(ix3,jx3);
 288             dy33             = _mm256_sub_ps(iy3,jy3);
 289             dz33             = _mm256_sub_ps(iz3,jz3);
 290
 291             /* Calculate squared distance and things based on it */
 292             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
 293             rsq11            = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
 294             rsq12            = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
 295             rsq13            = gmx_mm256_calc_rsq_ps(dx13,dy13,dz13);
 296             rsq21            = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
 297             rsq22            = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
 298             rsq23            = gmx_mm256_calc_rsq_ps(dx23,dy23,dz23);
 299             rsq31            = gmx_mm256_calc_rsq_ps(dx31,dy31,dz31);
 300             rsq32            = gmx_mm256_calc_rsq_ps(dx32,dy32,dz32);
 301             rsq33            = gmx_mm256_calc_rsq_ps(dx33,dy33,dz33);
 302
 303             rinv11           = gmx_mm256_invsqrt_ps(rsq11);
 304             rinv12           = gmx_mm256_invsqrt_ps(rsq12);
 305             rinv13           = gmx_mm256_invsqrt_ps(rsq13);
 306             rinv21           = gmx_mm256_invsqrt_ps(rsq21);
 307             rinv22           = gmx_mm256_invsqrt_ps(rsq22);
 308             rinv23           = gmx_mm256_invsqrt_ps(rsq23);
 309             rinv31           = gmx_mm256_invsqrt_ps(rsq31);
 310             rinv32           = gmx_mm256_invsqrt_ps(rsq32);
 311             rinv33           = gmx_mm256_invsqrt_ps(rsq33);
 312
 313             rinvsq00         = gmx_mm256_inv_ps(rsq00);
 314             rinvsq11         = _mm256_mul_ps(rinv11,rinv11);
 315             rinvsq12         = _mm256_mul_ps(rinv12,rinv12);
 316             rinvsq13         = _mm256_mul_ps(rinv13,rinv13);
 317             rinvsq21         = _mm256_mul_ps(rinv21,rinv21);
 318             rinvsq22         = _mm256_mul_ps(rinv22,rinv22);
 319             rinvsq23         = _mm256_mul_ps(rinv23,rinv23);
 320             rinvsq31         = _mm256_mul_ps(rinv31,rinv31);
 321             rinvsq32         = _mm256_mul_ps(rinv32,rinv32);
 322             rinvsq33         = _mm256_mul_ps(rinv33,rinv33);
 323
 324             fjx0             = _mm256_setzero_ps();
 325             fjy0             = _mm256_setzero_ps();
 326             fjz0             = _mm256_setzero_ps();
 327             fjx1             = _mm256_setzero_ps();
 328             fjy1             = _mm256_setzero_ps();
 329             fjz1             = _mm256_setzero_ps();
 330             fjx2             = _mm256_setzero_ps();
 331             fjy2             = _mm256_setzero_ps();
 332             fjz2             = _mm256_setzero_ps();
 333             fjx3             = _mm256_setzero_ps();
 334             fjy3             = _mm256_setzero_ps();
 335             fjz3             = _mm256_setzero_ps();
 336
 337             /**************************
 338              * CALCULATE INTERACTIONS *
 339              **************************/
 340
 341             if (gmx_mm256_any_lt(rsq00,rcutoff2))
 342             {
 343
 344             /* LENNARD-JONES DISPERSION/REPULSION */
 345
 346             rinvsix          = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 347             vvdw6            = _mm256_mul_ps(c6_00,rinvsix);
 348             vvdw12           = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
 349             vvdw             = _mm256_sub_ps(_mm256_mul_ps( _mm256_sub_ps(vvdw12 , _mm256_mul_ps(c12_00,_mm256_mul_ps(sh_vdw_invrcut6,sh_vdw_invrcut6))), one_twelfth) ,
 350                                           _mm256_mul_ps( _mm256_sub_ps(vvdw6,_mm256_mul_ps(c6_00,sh_vdw_invrcut6)),one_sixth));
 351             fvdw             = _mm256_mul_ps(_mm256_sub_ps(vvdw12,vvdw6),rinvsq00);
 352
 353             cutoff_mask      = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
 354
 355             /* Update potential sum for this i atom from the interaction with this j atom. */
 356             vvdw             = _mm256_and_ps(vvdw,cutoff_mask);
 357             vvdwsum          = _mm256_add_ps(vvdwsum,vvdw);
 358
 359             fscal            = fvdw;
 360
 361             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 362
 363             /* Calculate temporary vectorial force */
 364             tx               = _mm256_mul_ps(fscal,dx00);
 365             ty               = _mm256_mul_ps(fscal,dy00);
 366             tz               = _mm256_mul_ps(fscal,dz00);
 367
 368             /* Update vectorial force */
 369             fix0             = _mm256_add_ps(fix0,tx);
 370             fiy0             = _mm256_add_ps(fiy0,ty);
 371             fiz0             = _mm256_add_ps(fiz0,tz);
 372
 373             fjx0             = _mm256_add_ps(fjx0,tx);
 374             fjy0             = _mm256_add_ps(fjy0,ty);
 375             fjz0             = _mm256_add_ps(fjz0,tz);
 376
 377             }
 378
 379             /**************************
 380              * CALCULATE INTERACTIONS *
 381              **************************/
 382
 383             if (gmx_mm256_any_lt(rsq11,rcutoff2))
 384             {
 385
 386             /* REACTION-FIELD ELECTROSTATICS */
 387             velec            = _mm256_mul_ps(qq11,_mm256_sub_ps(_mm256_add_ps(rinv11,_mm256_mul_ps(krf,rsq11)),crf));
 388             felec            = _mm256_mul_ps(qq11,_mm256_sub_ps(_mm256_mul_ps(rinv11,rinvsq11),krf2));
 389
 390             cutoff_mask      = _mm256_cmp_ps(rsq11,rcutoff2,_CMP_LT_OQ);
 391
 392             /* Update potential sum for this i atom from the interaction with this j atom. */
 393             velec            = _mm256_and_ps(velec,cutoff_mask);
 394             velecsum         = _mm256_add_ps(velecsum,velec);
 395
 396             fscal            = felec;
 397
 398             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 399
 400             /* Calculate temporary vectorial force */
 401             tx               = _mm256_mul_ps(fscal,dx11);
 402             ty               = _mm256_mul_ps(fscal,dy11);
 403             tz               = _mm256_mul_ps(fscal,dz11);
 404
 405             /* Update vectorial force */
 406             fix1             = _mm256_add_ps(fix1,tx);
 407             fiy1             = _mm256_add_ps(fiy1,ty);
 408             fiz1             = _mm256_add_ps(fiz1,tz);
 409
 410             fjx1             = _mm256_add_ps(fjx1,tx);
 411             fjy1             = _mm256_add_ps(fjy1,ty);
 412             fjz1             = _mm256_add_ps(fjz1,tz);
 413
 414             }
 415
 416             /**************************
 417              * CALCULATE INTERACTIONS *
 418              **************************/
 419
 420             if (gmx_mm256_any_lt(rsq12,rcutoff2))
 421             {
 422
 423             /* REACTION-FIELD ELECTROSTATICS */
 424             velec            = _mm256_mul_ps(qq12,_mm256_sub_ps(_mm256_add_ps(rinv12,_mm256_mul_ps(krf,rsq12)),crf));
 425             felec            = _mm256_mul_ps(qq12,_mm256_sub_ps(_mm256_mul_ps(rinv12,rinvsq12),krf2));
 426
 427             cutoff_mask      = _mm256_cmp_ps(rsq12,rcutoff2,_CMP_LT_OQ);
 428
 429             /* Update potential sum for this i atom from the interaction with this j atom. */
 430             velec            = _mm256_and_ps(velec,cutoff_mask);
 431             velecsum         = _mm256_add_ps(velecsum,velec);
 432
 433             fscal            = felec;
 434
 435             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 436
 437             /* Calculate temporary vectorial force */
 438             tx               = _mm256_mul_ps(fscal,dx12);
 439             ty               = _mm256_mul_ps(fscal,dy12);
 440             tz               = _mm256_mul_ps(fscal,dz12);
 441
 442             /* Update vectorial force */
 443             fix1             = _mm256_add_ps(fix1,tx);
 444             fiy1             = _mm256_add_ps(fiy1,ty);
 445             fiz1             = _mm256_add_ps(fiz1,tz);
 446
 447             fjx2             = _mm256_add_ps(fjx2,tx);
 448             fjy2             = _mm256_add_ps(fjy2,ty);
 449             fjz2             = _mm256_add_ps(fjz2,tz);
 450
 451             }
 452
 453             /**************************
 454              * CALCULATE INTERACTIONS *
 455              **************************/
 456
 457             if (gmx_mm256_any_lt(rsq13,rcutoff2))
 458             {
 459
 460             /* REACTION-FIELD ELECTROSTATICS */
 461             velec            = _mm256_mul_ps(qq13,_mm256_sub_ps(_mm256_add_ps(rinv13,_mm256_mul_ps(krf,rsq13)),crf));
 462             felec            = _mm256_mul_ps(qq13,_mm256_sub_ps(_mm256_mul_ps(rinv13,rinvsq13),krf2));
 463
 464             cutoff_mask      = _mm256_cmp_ps(rsq13,rcutoff2,_CMP_LT_OQ);
 465
 466             /* Update potential sum for this i atom from the interaction with this j atom. */
 467             velec            = _mm256_and_ps(velec,cutoff_mask);
 468             velecsum         = _mm256_add_ps(velecsum,velec);
 469
 470             fscal            = felec;
 471
 472             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 473
 474             /* Calculate temporary vectorial force */
 475             tx               = _mm256_mul_ps(fscal,dx13);
 476             ty               = _mm256_mul_ps(fscal,dy13);
 477             tz               = _mm256_mul_ps(fscal,dz13);
 478
 479             /* Update vectorial force */
 480             fix1             = _mm256_add_ps(fix1,tx);
 481             fiy1             = _mm256_add_ps(fiy1,ty);
 482             fiz1             = _mm256_add_ps(fiz1,tz);
 483
 484             fjx3             = _mm256_add_ps(fjx3,tx);
 485             fjy3             = _mm256_add_ps(fjy3,ty);
 486             fjz3             = _mm256_add_ps(fjz3,tz);
 487
 488             }
 489
 490             /**************************
 491              * CALCULATE INTERACTIONS *
 492              **************************/
 493
 494             if (gmx_mm256_any_lt(rsq21,rcutoff2))
 495             {
 496
 497             /* REACTION-FIELD ELECTROSTATICS */
 498             velec            = _mm256_mul_ps(qq21,_mm256_sub_ps(_mm256_add_ps(rinv21,_mm256_mul_ps(krf,rsq21)),crf));
 499             felec            = _mm256_mul_ps(qq21,_mm256_sub_ps(_mm256_mul_ps(rinv21,rinvsq21),krf2));
 500
 501             cutoff_mask      = _mm256_cmp_ps(rsq21,rcutoff2,_CMP_LT_OQ);
 502
 503             /* Update potential sum for this i atom from the interaction with this j atom. */
 504             velec            = _mm256_and_ps(velec,cutoff_mask);
 505             velecsum         = _mm256_add_ps(velecsum,velec);
 506
 507             fscal            = felec;
 508
 509             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 510
 511             /* Calculate temporary vectorial force */
 512             tx               = _mm256_mul_ps(fscal,dx21);
 513             ty               = _mm256_mul_ps(fscal,dy21);
 514             tz               = _mm256_mul_ps(fscal,dz21);
 515
 516             /* Update vectorial force */
 517             fix2             = _mm256_add_ps(fix2,tx);
 518             fiy2             = _mm256_add_ps(fiy2,ty);
 519             fiz2             = _mm256_add_ps(fiz2,tz);
 520
 521             fjx1             = _mm256_add_ps(fjx1,tx);
 522             fjy1             = _mm256_add_ps(fjy1,ty);
 523             fjz1             = _mm256_add_ps(fjz1,tz);
 524
 525             }
 526
 527             /**************************
 528              * CALCULATE INTERACTIONS *
 529              **************************/
 530
 531             if (gmx_mm256_any_lt(rsq22,rcutoff2))
 532             {
 533
 534             /* REACTION-FIELD ELECTROSTATICS */
 535             velec            = _mm256_mul_ps(qq22,_mm256_sub_ps(_mm256_add_ps(rinv22,_mm256_mul_ps(krf,rsq22)),crf));
 536             felec            = _mm256_mul_ps(qq22,_mm256_sub_ps(_mm256_mul_ps(rinv22,rinvsq22),krf2));
 537
 538             cutoff_mask      = _mm256_cmp_ps(rsq22,rcutoff2,_CMP_LT_OQ);
 539
 540             /* Update potential sum for this i atom from the interaction with this j atom. */
 541             velec            = _mm256_and_ps(velec,cutoff_mask);
 542             velecsum         = _mm256_add_ps(velecsum,velec);
 543
 544             fscal            = felec;
 545
 546             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 547
 548             /* Calculate temporary vectorial force */
 549             tx               = _mm256_mul_ps(fscal,dx22);
 550             ty               = _mm256_mul_ps(fscal,dy22);
 551             tz               = _mm256_mul_ps(fscal,dz22);
 552
 553             /* Update vectorial force */
 554             fix2             = _mm256_add_ps(fix2,tx);
 555             fiy2             = _mm256_add_ps(fiy2,ty);
 556             fiz2             = _mm256_add_ps(fiz2,tz);
 557
 558             fjx2             = _mm256_add_ps(fjx2,tx);
 559             fjy2             = _mm256_add_ps(fjy2,ty);
 560             fjz2             = _mm256_add_ps(fjz2,tz);
 561
 562             }
 563
 564             /**************************
 565              * CALCULATE INTERACTIONS *
 566              **************************/
 567
 568             if (gmx_mm256_any_lt(rsq23,rcutoff2))
 569             {
 570
 571             /* REACTION-FIELD ELECTROSTATICS */
 572             velec            = _mm256_mul_ps(qq23,_mm256_sub_ps(_mm256_add_ps(rinv23,_mm256_mul_ps(krf,rsq23)),crf));
 573             felec            = _mm256_mul_ps(qq23,_mm256_sub_ps(_mm256_mul_ps(rinv23,rinvsq23),krf2));
 574
 575             cutoff_mask      = _mm256_cmp_ps(rsq23,rcutoff2,_CMP_LT_OQ);
 576
 577             /* Update potential sum for this i atom from the interaction with this j atom. */
 578             velec            = _mm256_and_ps(velec,cutoff_mask);
 579             velecsum         = _mm256_add_ps(velecsum,velec);
 580
 581             fscal            = felec;
 582
 583             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 584
 585             /* Calculate temporary vectorial force */
 586             tx               = _mm256_mul_ps(fscal,dx23);
 587             ty               = _mm256_mul_ps(fscal,dy23);
 588             tz               = _mm256_mul_ps(fscal,dz23);
 589
 590             /* Update vectorial force */
 591             fix2             = _mm256_add_ps(fix2,tx);
 592             fiy2             = _mm256_add_ps(fiy2,ty);
 593             fiz2             = _mm256_add_ps(fiz2,tz);
 594
 595             fjx3             = _mm256_add_ps(fjx3,tx);
 596             fjy3             = _mm256_add_ps(fjy3,ty);
 597             fjz3             = _mm256_add_ps(fjz3,tz);
 598
 599             }
 600
 601             /**************************
 602              * CALCULATE INTERACTIONS *
 603              **************************/
 604
 605             if (gmx_mm256_any_lt(rsq31,rcutoff2))
 606             {
 607
 608             /* REACTION-FIELD ELECTROSTATICS */
 609             velec            = _mm256_mul_ps(qq31,_mm256_sub_ps(_mm256_add_ps(rinv31,_mm256_mul_ps(krf,rsq31)),crf));
 610             felec            = _mm256_mul_ps(qq31,_mm256_sub_ps(_mm256_mul_ps(rinv31,rinvsq31),krf2));
 611
 612             cutoff_mask      = _mm256_cmp_ps(rsq31,rcutoff2,_CMP_LT_OQ);
 613
 614             /* Update potential sum for this i atom from the interaction with this j atom. */
 615             velec            = _mm256_and_ps(velec,cutoff_mask);
 616             velecsum         = _mm256_add_ps(velecsum,velec);
 617
 618             fscal            = felec;
 619
 620             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 621
 622             /* Calculate temporary vectorial force */
 623             tx               = _mm256_mul_ps(fscal,dx31);
 624             ty               = _mm256_mul_ps(fscal,dy31);
 625             tz               = _mm256_mul_ps(fscal,dz31);
 626
 627             /* Update vectorial force */
 628             fix3             = _mm256_add_ps(fix3,tx);
 629             fiy3             = _mm256_add_ps(fiy3,ty);
 630             fiz3             = _mm256_add_ps(fiz3,tz);
 631
 632             fjx1             = _mm256_add_ps(fjx1,tx);
 633             fjy1             = _mm256_add_ps(fjy1,ty);
 634             fjz1             = _mm256_add_ps(fjz1,tz);
 635
 636             }
 637
 638             /**************************
 639              * CALCULATE INTERACTIONS *
 640              **************************/
 641
 642             if (gmx_mm256_any_lt(rsq32,rcutoff2))
 643             {
 644
 645             /* REACTION-FIELD ELECTROSTATICS */
 646             velec            = _mm256_mul_ps(qq32,_mm256_sub_ps(_mm256_add_ps(rinv32,_mm256_mul_ps(krf,rsq32)),crf));
 647             felec            = _mm256_mul_ps(qq32,_mm256_sub_ps(_mm256_mul_ps(rinv32,rinvsq32),krf2));
 648
 649             cutoff_mask      = _mm256_cmp_ps(rsq32,rcutoff2,_CMP_LT_OQ);
 650
 651             /* Update potential sum for this i atom from the interaction with this j atom. */
 652             velec            = _mm256_and_ps(velec,cutoff_mask);
 653             velecsum         = _mm256_add_ps(velecsum,velec);
 654
 655             fscal            = felec;
 656
 657             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 658
 659             /* Calculate temporary vectorial force */
 660             tx               = _mm256_mul_ps(fscal,dx32);
 661             ty               = _mm256_mul_ps(fscal,dy32);
 662             tz               = _mm256_mul_ps(fscal,dz32);
 663
 664             /* Update vectorial force */
 665             fix3             = _mm256_add_ps(fix3,tx);
 666             fiy3             = _mm256_add_ps(fiy3,ty);
 667             fiz3             = _mm256_add_ps(fiz3,tz);
 668
 669             fjx2             = _mm256_add_ps(fjx2,tx);
 670             fjy2             = _mm256_add_ps(fjy2,ty);
 671             fjz2             = _mm256_add_ps(fjz2,tz);
 672
 673             }
 674
 675             /**************************
 676              * CALCULATE INTERACTIONS *
 677              **************************/
 678
 679             if (gmx_mm256_any_lt(rsq33,rcutoff2))
 680             {
 681
 682             /* REACTION-FIELD ELECTROSTATICS */
 683             velec            = _mm256_mul_ps(qq33,_mm256_sub_ps(_mm256_add_ps(rinv33,_mm256_mul_ps(krf,rsq33)),crf));
 684             felec            = _mm256_mul_ps(qq33,_mm256_sub_ps(_mm256_mul_ps(rinv33,rinvsq33),krf2));
 685
 686             cutoff_mask      = _mm256_cmp_ps(rsq33,rcutoff2,_CMP_LT_OQ);
 687
 688             /* Update potential sum for this i atom from the interaction with this j atom. */
 689             velec            = _mm256_and_ps(velec,cutoff_mask);
 690             velecsum         = _mm256_add_ps(velecsum,velec);
 691
 692             fscal            = felec;
 693
 694             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 695
 696             /* Calculate temporary vectorial force */
 697             tx               = _mm256_mul_ps(fscal,dx33);
 698             ty               = _mm256_mul_ps(fscal,dy33);
 699             tz               = _mm256_mul_ps(fscal,dz33);
 700
 701             /* Update vectorial force */
 702             fix3             = _mm256_add_ps(fix3,tx);
 703             fiy3             = _mm256_add_ps(fiy3,ty);
 704             fiz3             = _mm256_add_ps(fiz3,tz);
 705
 706             fjx3             = _mm256_add_ps(fjx3,tx);
 707             fjy3             = _mm256_add_ps(fjy3,ty);
 708             fjz3             = _mm256_add_ps(fjz3,tz);
 709
 710             }
 711
 712             fjptrA             = f+j_coord_offsetA;
 713             fjptrB             = f+j_coord_offsetB;
 714             fjptrC             = f+j_coord_offsetC;
 715             fjptrD             = f+j_coord_offsetD;
 716             fjptrE             = f+j_coord_offsetE;
 717             fjptrF             = f+j_coord_offsetF;
 718             fjptrG             = f+j_coord_offsetG;
 719             fjptrH             = f+j_coord_offsetH;
 720
 721             gmx_mm256_decrement_4rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
 722                                                       fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
 723                                                       fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
 724
 725             /* Inner loop uses 368 flops */
 726         }
 727
 728         if(jidx<j_index_end)
 729         {
 730
 731             /* Get j neighbor index, and coordinate index */
 732             jnrlistA         = jjnr[jidx];
 733             jnrlistB         = jjnr[jidx+1];
 734             jnrlistC         = jjnr[jidx+2];
 735             jnrlistD         = jjnr[jidx+3];
 736             jnrlistE         = jjnr[jidx+4];
 737             jnrlistF         = jjnr[jidx+5];
 738             jnrlistG         = jjnr[jidx+6];
 739             jnrlistH         = jjnr[jidx+7];
 740             /* Sign of each element will be negative for non-real atoms.
 741              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 742              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 743              */
 744             dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
 745                                             gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
 746
 747             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 748             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 749             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 750             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 751             jnrE       = (jnrlistE>=0) ? jnrlistE : 0;
 752             jnrF       = (jnrlistF>=0) ? jnrlistF : 0;
 753             jnrG       = (jnrlistG>=0) ? jnrlistG : 0;
 754             jnrH       = (jnrlistH>=0) ? jnrlistH : 0;
 755             j_coord_offsetA  = DIM*jnrA;
 756             j_coord_offsetB  = DIM*jnrB;
 757             j_coord_offsetC  = DIM*jnrC;
 758             j_coord_offsetD  = DIM*jnrD;
 759             j_coord_offsetE  = DIM*jnrE;
 760             j_coord_offsetF  = DIM*jnrF;
 761             j_coord_offsetG  = DIM*jnrG;
 762             j_coord_offsetH  = DIM*jnrH;
 763
 764             /* load j atom coordinates */
 765             gmx_mm256_load_4rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 766                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 767                                                  x+j_coord_offsetE,x+j_coord_offsetF,
 768                                                  x+j_coord_offsetG,x+j_coord_offsetH,
 769                                                  &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
 770                                                  &jy2,&jz2,&jx3,&jy3,&jz3);
 771
 772             /* Calculate displacement vector */
 773             dx00             = _mm256_sub_ps(ix0,jx0);
 774             dy00             = _mm256_sub_ps(iy0,jy0);
 775             dz00             = _mm256_sub_ps(iz0,jz0);
 776             dx11             = _mm256_sub_ps(ix1,jx1);
 777             dy11             = _mm256_sub_ps(iy1,jy1);
 778             dz11             = _mm256_sub_ps(iz1,jz1);
 779             dx12             = _mm256_sub_ps(ix1,jx2);
 780             dy12             = _mm256_sub_ps(iy1,jy2);
 781             dz12             = _mm256_sub_ps(iz1,jz2);
 782             dx13             = _mm256_sub_ps(ix1,jx3);
 783             dy13             = _mm256_sub_ps(iy1,jy3);
 784             dz13             = _mm256_sub_ps(iz1,jz3);
 785             dx21             = _mm256_sub_ps(ix2,jx1);
 786             dy21             = _mm256_sub_ps(iy2,jy1);
 787             dz21             = _mm256_sub_ps(iz2,jz1);
 788             dx22             = _mm256_sub_ps(ix2,jx2);
 789             dy22             = _mm256_sub_ps(iy2,jy2);
 790             dz22             = _mm256_sub_ps(iz2,jz2);
 791             dx23             = _mm256_sub_ps(ix2,jx3);
 792             dy23             = _mm256_sub_ps(iy2,jy3);
 793             dz23             = _mm256_sub_ps(iz2,jz3);
 794             dx31             = _mm256_sub_ps(ix3,jx1);
 795             dy31             = _mm256_sub_ps(iy3,jy1);
 796             dz31             = _mm256_sub_ps(iz3,jz1);
 797             dx32             = _mm256_sub_ps(ix3,jx2);
 798             dy32             = _mm256_sub_ps(iy3,jy2);
 799             dz32             = _mm256_sub_ps(iz3,jz2);
 800             dx33             = _mm256_sub_ps(ix3,jx3);
 801             dy33             = _mm256_sub_ps(iy3,jy3);
 802             dz33             = _mm256_sub_ps(iz3,jz3);
 803
 804             /* Calculate squared distance and things based on it */
 805             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
 806             rsq11            = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
 807             rsq12            = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
 808             rsq13            = gmx_mm256_calc_rsq_ps(dx13,dy13,dz13);
 809             rsq21            = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
 810             rsq22            = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
 811             rsq23            = gmx_mm256_calc_rsq_ps(dx23,dy23,dz23);
 812             rsq31            = gmx_mm256_calc_rsq_ps(dx31,dy31,dz31);
 813             rsq32            = gmx_mm256_calc_rsq_ps(dx32,dy32,dz32);
 814             rsq33            = gmx_mm256_calc_rsq_ps(dx33,dy33,dz33);
 815
 816             rinv11           = gmx_mm256_invsqrt_ps(rsq11);
 817             rinv12           = gmx_mm256_invsqrt_ps(rsq12);
 818             rinv13           = gmx_mm256_invsqrt_ps(rsq13);
 819             rinv21           = gmx_mm256_invsqrt_ps(rsq21);
 820             rinv22           = gmx_mm256_invsqrt_ps(rsq22);
 821             rinv23           = gmx_mm256_invsqrt_ps(rsq23);
 822             rinv31           = gmx_mm256_invsqrt_ps(rsq31);
 823             rinv32           = gmx_mm256_invsqrt_ps(rsq32);
 824             rinv33           = gmx_mm256_invsqrt_ps(rsq33);
 825
 826             rinvsq00         = gmx_mm256_inv_ps(rsq00);
 827             rinvsq11         = _mm256_mul_ps(rinv11,rinv11);
 828             rinvsq12         = _mm256_mul_ps(rinv12,rinv12);
 829             rinvsq13         = _mm256_mul_ps(rinv13,rinv13);
 830             rinvsq21         = _mm256_mul_ps(rinv21,rinv21);
 831             rinvsq22         = _mm256_mul_ps(rinv22,rinv22);
 832             rinvsq23         = _mm256_mul_ps(rinv23,rinv23);
 833             rinvsq31         = _mm256_mul_ps(rinv31,rinv31);
 834             rinvsq32         = _mm256_mul_ps(rinv32,rinv32);
 835             rinvsq33         = _mm256_mul_ps(rinv33,rinv33);
 836
 837             fjx0             = _mm256_setzero_ps();
 838             fjy0             = _mm256_setzero_ps();
 839             fjz0             = _mm256_setzero_ps();
 840             fjx1             = _mm256_setzero_ps();
 841             fjy1             = _mm256_setzero_ps();
 842             fjz1             = _mm256_setzero_ps();
 843             fjx2             = _mm256_setzero_ps();
 844             fjy2             = _mm256_setzero_ps();
 845             fjz2             = _mm256_setzero_ps();
 846             fjx3             = _mm256_setzero_ps();
 847             fjy3             = _mm256_setzero_ps();
 848             fjz3             = _mm256_setzero_ps();
 849
 850             /**************************
 851              * CALCULATE INTERACTIONS *
 852              **************************/
 853
 854             if (gmx_mm256_any_lt(rsq00,rcutoff2))
 855             {
 856
 857             /* LENNARD-JONES DISPERSION/REPULSION */
 858
 859             rinvsix          = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 860             vvdw6            = _mm256_mul_ps(c6_00,rinvsix);
 861             vvdw12           = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
 862             vvdw             = _mm256_sub_ps(_mm256_mul_ps( _mm256_sub_ps(vvdw12 , _mm256_mul_ps(c12_00,_mm256_mul_ps(sh_vdw_invrcut6,sh_vdw_invrcut6))), one_twelfth) ,
 863                                           _mm256_mul_ps( _mm256_sub_ps(vvdw6,_mm256_mul_ps(c6_00,sh_vdw_invrcut6)),one_sixth));
 864             fvdw             = _mm256_mul_ps(_mm256_sub_ps(vvdw12,vvdw6),rinvsq00);
 865
 866             cutoff_mask      = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
 867
 868             /* Update potential sum for this i atom from the interaction with this j atom. */
 869             vvdw             = _mm256_and_ps(vvdw,cutoff_mask);
 870             vvdw             = _mm256_andnot_ps(dummy_mask,vvdw);
 871             vvdwsum          = _mm256_add_ps(vvdwsum,vvdw);
 872
 873             fscal            = fvdw;
 874
 875             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 876
 877             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 878
 879             /* Calculate temporary vectorial force */
 880             tx               = _mm256_mul_ps(fscal,dx00);
 881             ty               = _mm256_mul_ps(fscal,dy00);
 882             tz               = _mm256_mul_ps(fscal,dz00);
 883
 884             /* Update vectorial force */
 885             fix0             = _mm256_add_ps(fix0,tx);
 886             fiy0             = _mm256_add_ps(fiy0,ty);
 887             fiz0             = _mm256_add_ps(fiz0,tz);
 888
 889             fjx0             = _mm256_add_ps(fjx0,tx);
 890             fjy0             = _mm256_add_ps(fjy0,ty);
 891             fjz0             = _mm256_add_ps(fjz0,tz);
 892
 893             }
 894
 895             /**************************
 896              * CALCULATE INTERACTIONS *
 897              **************************/
 898
 899             if (gmx_mm256_any_lt(rsq11,rcutoff2))
 900             {
 901
 902             /* REACTION-FIELD ELECTROSTATICS */
 903             velec            = _mm256_mul_ps(qq11,_mm256_sub_ps(_mm256_add_ps(rinv11,_mm256_mul_ps(krf,rsq11)),crf));
 904             felec            = _mm256_mul_ps(qq11,_mm256_sub_ps(_mm256_mul_ps(rinv11,rinvsq11),krf2));
 905
 906             cutoff_mask      = _mm256_cmp_ps(rsq11,rcutoff2,_CMP_LT_OQ);
 907
 908             /* Update potential sum for this i atom from the interaction with this j atom. */
 909             velec            = _mm256_and_ps(velec,cutoff_mask);
 910             velec            = _mm256_andnot_ps(dummy_mask,velec);
 911             velecsum         = _mm256_add_ps(velecsum,velec);
 912
 913             fscal            = felec;
 914
 915             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 916
 917             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 918
 919             /* Calculate temporary vectorial force */
 920             tx               = _mm256_mul_ps(fscal,dx11);
 921             ty               = _mm256_mul_ps(fscal,dy11);
 922             tz               = _mm256_mul_ps(fscal,dz11);
 923
 924             /* Update vectorial force */
 925             fix1             = _mm256_add_ps(fix1,tx);
 926             fiy1             = _mm256_add_ps(fiy1,ty);
 927             fiz1             = _mm256_add_ps(fiz1,tz);
 928
 929             fjx1             = _mm256_add_ps(fjx1,tx);
 930             fjy1             = _mm256_add_ps(fjy1,ty);
 931             fjz1             = _mm256_add_ps(fjz1,tz);
 932
 933             }
 934
 935             /**************************
 936              * CALCULATE INTERACTIONS *
 937              **************************/
 938
 939             if (gmx_mm256_any_lt(rsq12,rcutoff2))
 940             {
 941
 942             /* REACTION-FIELD ELECTROSTATICS */
 943             velec            = _mm256_mul_ps(qq12,_mm256_sub_ps(_mm256_add_ps(rinv12,_mm256_mul_ps(krf,rsq12)),crf));
 944             felec            = _mm256_mul_ps(qq12,_mm256_sub_ps(_mm256_mul_ps(rinv12,rinvsq12),krf2));
 945
 946             cutoff_mask      = _mm256_cmp_ps(rsq12,rcutoff2,_CMP_LT_OQ);
 947
 948             /* Update potential sum for this i atom from the interaction with this j atom. */
 949             velec            = _mm256_and_ps(velec,cutoff_mask);
 950             velec            = _mm256_andnot_ps(dummy_mask,velec);
 951             velecsum         = _mm256_add_ps(velecsum,velec);
 952
 953             fscal            = felec;
 954
 955             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 956
 957             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 958
 959             /* Calculate temporary vectorial force */
 960             tx               = _mm256_mul_ps(fscal,dx12);
 961             ty               = _mm256_mul_ps(fscal,dy12);
 962             tz               = _mm256_mul_ps(fscal,dz12);
 963
 964             /* Update vectorial force */
 965             fix1             = _mm256_add_ps(fix1,tx);
 966             fiy1             = _mm256_add_ps(fiy1,ty);
 967             fiz1             = _mm256_add_ps(fiz1,tz);
 968
 969             fjx2             = _mm256_add_ps(fjx2,tx);
 970             fjy2             = _mm256_add_ps(fjy2,ty);
 971             fjz2             = _mm256_add_ps(fjz2,tz);
 972
 973             }
 974
 975             /**************************
 976              * CALCULATE INTERACTIONS *
 977              **************************/
 978
 979             if (gmx_mm256_any_lt(rsq13,rcutoff2))
 980             {
 981
 982             /* REACTION-FIELD ELECTROSTATICS */
 983             velec            = _mm256_mul_ps(qq13,_mm256_sub_ps(_mm256_add_ps(rinv13,_mm256_mul_ps(krf,rsq13)),crf));
 984             felec            = _mm256_mul_ps(qq13,_mm256_sub_ps(_mm256_mul_ps(rinv13,rinvsq13),krf2));
 985
 986             cutoff_mask      = _mm256_cmp_ps(rsq13,rcutoff2,_CMP_LT_OQ);
 987
 988             /* Update potential sum for this i atom from the interaction with this j atom. */
 989             velec            = _mm256_and_ps(velec,cutoff_mask);
 990             velec            = _mm256_andnot_ps(dummy_mask,velec);
 991             velecsum         = _mm256_add_ps(velecsum,velec);
 992
 993             fscal            = felec;
 994
 995             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 996
 997             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 998
 999             /* Calculate temporary vectorial force */
1000             tx               = _mm256_mul_ps(fscal,dx13);
1001             ty               = _mm256_mul_ps(fscal,dy13);
1002             tz               = _mm256_mul_ps(fscal,dz13);
1003
1004             /* Update vectorial force */
1005             fix1             = _mm256_add_ps(fix1,tx);
1006             fiy1             = _mm256_add_ps(fiy1,ty);
1007             fiz1             = _mm256_add_ps(fiz1,tz);
1008
1009             fjx3             = _mm256_add_ps(fjx3,tx);
1010             fjy3             = _mm256_add_ps(fjy3,ty);
1011             fjz3             = _mm256_add_ps(fjz3,tz);
1012
1013             }
1014
1015             /**************************
1016              * CALCULATE INTERACTIONS *
1017              **************************/
1018
1019             if (gmx_mm256_any_lt(rsq21,rcutoff2))
1020             {
1021
1022             /* REACTION-FIELD ELECTROSTATICS */
1023             velec            = _mm256_mul_ps(qq21,_mm256_sub_ps(_mm256_add_ps(rinv21,_mm256_mul_ps(krf,rsq21)),crf));
1024             felec            = _mm256_mul_ps(qq21,_mm256_sub_ps(_mm256_mul_ps(rinv21,rinvsq21),krf2));
1025
1026             cutoff_mask      = _mm256_cmp_ps(rsq21,rcutoff2,_CMP_LT_OQ);
1027
1028             /* Update potential sum for this i atom from the interaction with this j atom. */
1029             velec            = _mm256_and_ps(velec,cutoff_mask);
1030             velec            = _mm256_andnot_ps(dummy_mask,velec);
1031             velecsum         = _mm256_add_ps(velecsum,velec);
1032
1033             fscal            = felec;
1034
1035             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1036
1037             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1038
1039             /* Calculate temporary vectorial force */
1040             tx               = _mm256_mul_ps(fscal,dx21);
1041             ty               = _mm256_mul_ps(fscal,dy21);
1042             tz               = _mm256_mul_ps(fscal,dz21);
1043
1044             /* Update vectorial force */
1045             fix2             = _mm256_add_ps(fix2,tx);
1046             fiy2             = _mm256_add_ps(fiy2,ty);
1047             fiz2             = _mm256_add_ps(fiz2,tz);
1048
1049             fjx1             = _mm256_add_ps(fjx1,tx);
1050             fjy1             = _mm256_add_ps(fjy1,ty);
1051             fjz1             = _mm256_add_ps(fjz1,tz);
1052
1053             }
1054
1055             /**************************
1056              * CALCULATE INTERACTIONS *
1057              **************************/
1058
1059             if (gmx_mm256_any_lt(rsq22,rcutoff2))
1060             {
1061
1062             /* REACTION-FIELD ELECTROSTATICS */
1063             velec            = _mm256_mul_ps(qq22,_mm256_sub_ps(_mm256_add_ps(rinv22,_mm256_mul_ps(krf,rsq22)),crf));
1064             felec            = _mm256_mul_ps(qq22,_mm256_sub_ps(_mm256_mul_ps(rinv22,rinvsq22),krf2));
1065
1066             cutoff_mask      = _mm256_cmp_ps(rsq22,rcutoff2,_CMP_LT_OQ);
1067
1068             /* Update potential sum for this i atom from the interaction with this j atom. */
1069             velec            = _mm256_and_ps(velec,cutoff_mask);
1070             velec            = _mm256_andnot_ps(dummy_mask,velec);
1071             velecsum         = _mm256_add_ps(velecsum,velec);
1072
1073             fscal            = felec;
1074
1075             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1076
1077             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1078
1079             /* Calculate temporary vectorial force */
1080             tx               = _mm256_mul_ps(fscal,dx22);
1081             ty               = _mm256_mul_ps(fscal,dy22);
1082             tz               = _mm256_mul_ps(fscal,dz22);
1083
1084             /* Update vectorial force */
1085             fix2             = _mm256_add_ps(fix2,tx);
1086             fiy2             = _mm256_add_ps(fiy2,ty);
1087             fiz2             = _mm256_add_ps(fiz2,tz);
1088
1089             fjx2             = _mm256_add_ps(fjx2,tx);
1090             fjy2             = _mm256_add_ps(fjy2,ty);
1091             fjz2             = _mm256_add_ps(fjz2,tz);
1092
1093             }
1094
1095             /**************************
1096              * CALCULATE INTERACTIONS *
1097              **************************/
1098
1099             if (gmx_mm256_any_lt(rsq23,rcutoff2))
1100             {
1101
1102             /* REACTION-FIELD ELECTROSTATICS */
1103             velec            = _mm256_mul_ps(qq23,_mm256_sub_ps(_mm256_add_ps(rinv23,_mm256_mul_ps(krf,rsq23)),crf));
1104             felec            = _mm256_mul_ps(qq23,_mm256_sub_ps(_mm256_mul_ps(rinv23,rinvsq23),krf2));
1105
1106             cutoff_mask      = _mm256_cmp_ps(rsq23,rcutoff2,_CMP_LT_OQ);
1107
1108             /* Update potential sum for this i atom from the interaction with this j atom. */
1109             velec            = _mm256_and_ps(velec,cutoff_mask);
1110             velec            = _mm256_andnot_ps(dummy_mask,velec);
1111             velecsum         = _mm256_add_ps(velecsum,velec);
1112
1113             fscal            = felec;
1114
1115             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1116
1117             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1118
1119             /* Calculate temporary vectorial force */
1120             tx               = _mm256_mul_ps(fscal,dx23);
1121             ty               = _mm256_mul_ps(fscal,dy23);
1122             tz               = _mm256_mul_ps(fscal,dz23);
1123
1124             /* Update vectorial force */
1125             fix2             = _mm256_add_ps(fix2,tx);
1126             fiy2             = _mm256_add_ps(fiy2,ty);
1127             fiz2             = _mm256_add_ps(fiz2,tz);
1128
1129             fjx3             = _mm256_add_ps(fjx3,tx);
1130             fjy3             = _mm256_add_ps(fjy3,ty);
1131             fjz3             = _mm256_add_ps(fjz3,tz);
1132
1133             }
1134
1135             /**************************
1136              * CALCULATE INTERACTIONS *
1137              **************************/
1138
1139             if (gmx_mm256_any_lt(rsq31,rcutoff2))
1140             {
1141
1142             /* REACTION-FIELD ELECTROSTATICS */
1143             velec            = _mm256_mul_ps(qq31,_mm256_sub_ps(_mm256_add_ps(rinv31,_mm256_mul_ps(krf,rsq31)),crf));
1144             felec            = _mm256_mul_ps(qq31,_mm256_sub_ps(_mm256_mul_ps(rinv31,rinvsq31),krf2));
1145
1146             cutoff_mask      = _mm256_cmp_ps(rsq31,rcutoff2,_CMP_LT_OQ);
1147
1148             /* Update potential sum for this i atom from the interaction with this j atom. */
1149             velec            = _mm256_and_ps(velec,cutoff_mask);
1150             velec            = _mm256_andnot_ps(dummy_mask,velec);
1151             velecsum         = _mm256_add_ps(velecsum,velec);
1152
1153             fscal            = felec;
1154
1155             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1156
1157             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1158
1159             /* Calculate temporary vectorial force */
1160             tx               = _mm256_mul_ps(fscal,dx31);
1161             ty               = _mm256_mul_ps(fscal,dy31);
1162             tz               = _mm256_mul_ps(fscal,dz31);
1163
1164             /* Update vectorial force */
1165             fix3             = _mm256_add_ps(fix3,tx);
1166             fiy3             = _mm256_add_ps(fiy3,ty);
1167             fiz3             = _mm256_add_ps(fiz3,tz);
1168
1169             fjx1             = _mm256_add_ps(fjx1,tx);
1170             fjy1             = _mm256_add_ps(fjy1,ty);
1171             fjz1             = _mm256_add_ps(fjz1,tz);
1172
1173             }
1174
1175             /**************************
1176              * CALCULATE INTERACTIONS *
1177              **************************/
1178
1179             if (gmx_mm256_any_lt(rsq32,rcutoff2))
1180             {
1181
1182             /* REACTION-FIELD ELECTROSTATICS */
1183             velec            = _mm256_mul_ps(qq32,_mm256_sub_ps(_mm256_add_ps(rinv32,_mm256_mul_ps(krf,rsq32)),crf));
1184             felec            = _mm256_mul_ps(qq32,_mm256_sub_ps(_mm256_mul_ps(rinv32,rinvsq32),krf2));
1185
1186             cutoff_mask      = _mm256_cmp_ps(rsq32,rcutoff2,_CMP_LT_OQ);
1187
1188             /* Update potential sum for this i atom from the interaction with this j atom. */
1189             velec            = _mm256_and_ps(velec,cutoff_mask);
1190             velec            = _mm256_andnot_ps(dummy_mask,velec);
1191             velecsum         = _mm256_add_ps(velecsum,velec);
1192
1193             fscal            = felec;
1194
1195             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1196
1197             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1198
1199             /* Calculate temporary vectorial force */
1200             tx               = _mm256_mul_ps(fscal,dx32);
1201             ty               = _mm256_mul_ps(fscal,dy32);
1202             tz               = _mm256_mul_ps(fscal,dz32);
1203
1204             /* Update vectorial force */
1205             fix3             = _mm256_add_ps(fix3,tx);
1206             fiy3             = _mm256_add_ps(fiy3,ty);
1207             fiz3             = _mm256_add_ps(fiz3,tz);
1208
1209             fjx2             = _mm256_add_ps(fjx2,tx);
1210             fjy2             = _mm256_add_ps(fjy2,ty);
1211             fjz2             = _mm256_add_ps(fjz2,tz);
1212
1213             }
1214
1215             /**************************
1216              * CALCULATE INTERACTIONS *
1217              **************************/
1218
1219             if (gmx_mm256_any_lt(rsq33,rcutoff2))
1220             {
1221
1222             /* REACTION-FIELD ELECTROSTATICS */
1223             velec            = _mm256_mul_ps(qq33,_mm256_sub_ps(_mm256_add_ps(rinv33,_mm256_mul_ps(krf,rsq33)),crf));
1224             felec            = _mm256_mul_ps(qq33,_mm256_sub_ps(_mm256_mul_ps(rinv33,rinvsq33),krf2));
1225
1226             cutoff_mask      = _mm256_cmp_ps(rsq33,rcutoff2,_CMP_LT_OQ);
1227
1228             /* Update potential sum for this i atom from the interaction with this j atom. */
1229             velec            = _mm256_and_ps(velec,cutoff_mask);
1230             velec            = _mm256_andnot_ps(dummy_mask,velec);
1231             velecsum         = _mm256_add_ps(velecsum,velec);
1232
1233             fscal            = felec;
1234
1235             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1236
1237             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1238
1239             /* Calculate temporary vectorial force */
1240             tx               = _mm256_mul_ps(fscal,dx33);
1241             ty               = _mm256_mul_ps(fscal,dy33);
1242             tz               = _mm256_mul_ps(fscal,dz33);
1243
1244             /* Update vectorial force */
1245             fix3             = _mm256_add_ps(fix3,tx);
1246             fiy3             = _mm256_add_ps(fiy3,ty);
1247             fiz3             = _mm256_add_ps(fiz3,tz);
1248
1249             fjx3             = _mm256_add_ps(fjx3,tx);
1250             fjy3             = _mm256_add_ps(fjy3,ty);
1251             fjz3             = _mm256_add_ps(fjz3,tz);
1252
1253             }
1254
1255             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1256             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1257             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1258             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1259             fjptrE             = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
1260             fjptrF             = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
1261             fjptrG             = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
1262             fjptrH             = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
1263
1264             gmx_mm256_decrement_4rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
1265                                                       fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1266                                                       fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1267
1268             /* Inner loop uses 368 flops */
1269         }
1270
1271         /* End of innermost loop */
1272
1273         gmx_mm256_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1274                                                  f+i_coord_offset,fshift+i_shift_offset);
1275
1276         ggid                        = gid[iidx];
1277         /* Update potential energies */
1278         gmx_mm256_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
1279         gmx_mm256_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
1280
1281         /* Increment number of inner iterations */
1282         inneriter                  += j_index_end - j_index_start;
1283
1284         /* Outer loop uses 26 flops */
1285     }
1286
1287     /* Increment number of outer iterations */
1288     outeriter        += nri;
1289
1290     /* Update outer/inner flops */
1291
1292     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*368);
1293 }
1294 /*
1295  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwLJSh_GeomW4W4_F_avx_256_single
1296  * Electrostatics interaction: ReactionField
1297  * VdW interaction:            LennardJones
1298  * Geometry:                   Water4-Water4
1299  * Calculate force/pot:        Force
1300  */
1301 void
1302 nb_kernel_ElecRFCut_VdwLJSh_GeomW4W4_F_avx_256_single
1303                     (t_nblist                    * gmx_restrict       nlist,
1304                      rvec                        * gmx_restrict          xx,
1305                      rvec                        * gmx_restrict          ff,
1306                      t_forcerec                  * gmx_restrict          fr,
1307                      t_mdatoms                   * gmx_restrict     mdatoms,
1308                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1309                      t_nrnb                      * gmx_restrict        nrnb)
1310 {
1311     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1312      * just 0 for non-waters.
1313      * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
1314      * jnr indices corresponding to data put in the four positions in the SIMD register.
1315      */
1316     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
1317     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1318     int              jnrA,jnrB,jnrC,jnrD;
1319     int              jnrE,jnrF,jnrG,jnrH;
1320     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1321     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
1322     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1323     int              j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
1324     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
1325     real             rcutoff_scalar;
1326     real             *shiftvec,*fshift,*x,*f;
1327     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
1328     real             scratch[4*DIM];
1329     __m256           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1330     real *           vdwioffsetptr0;
1331     __m256           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1332     real *           vdwioffsetptr1;
1333     __m256           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1334     real *           vdwioffsetptr2;
1335     __m256           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1336     real *           vdwioffsetptr3;
1337     __m256           ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1338     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
1339     __m256           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1340     int              vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D,vdwjidx1E,vdwjidx1F,vdwjidx1G,vdwjidx1H;
1341     __m256           jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1342     int              vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D,vdwjidx2E,vdwjidx2F,vdwjidx2G,vdwjidx2H;
1343     __m256           jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1344     int              vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D,vdwjidx3E,vdwjidx3F,vdwjidx3G,vdwjidx3H;
1345     __m256           jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1346     __m256           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1347     __m256           dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1348     __m256           dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1349     __m256           dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1350     __m256           dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1351     __m256           dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1352     __m256           dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1353     __m256           dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1354     __m256           dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1355     __m256           dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1356     __m256           velec,felec,velecsum,facel,crf,krf,krf2;
1357     real             *charge;
1358     int              nvdwtype;
1359     __m256           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1360     int              *vdwtype;
1361     real             *vdwparam;
1362     __m256           one_sixth   = _mm256_set1_ps(1.0/6.0);
1363     __m256           one_twelfth = _mm256_set1_ps(1.0/12.0);
1364     __m256           dummy_mask,cutoff_mask;
1365     __m256           signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
1366     __m256           one     = _mm256_set1_ps(1.0);
1367     __m256           two     = _mm256_set1_ps(2.0);
1368     x                = xx[0];
1369     f                = ff[0];
1370
1371     nri              = nlist->nri;
1372     iinr             = nlist->iinr;
1373     jindex           = nlist->jindex;
1374     jjnr             = nlist->jjnr;
1375     shiftidx         = nlist->shift;
1376     gid              = nlist->gid;
1377     shiftvec         = fr->shift_vec[0];
1378     fshift           = fr->fshift[0];
1379     facel            = _mm256_set1_ps(fr->epsfac);
1380     charge           = mdatoms->chargeA;
1381     krf              = _mm256_set1_ps(fr->ic->k_rf);
1382     krf2             = _mm256_set1_ps(fr->ic->k_rf*2.0);
1383     crf              = _mm256_set1_ps(fr->ic->c_rf);
1384     nvdwtype         = fr->ntype;
1385     vdwparam         = fr->nbfp;
1386     vdwtype          = mdatoms->typeA;
1387
1388     /* Setup water-specific parameters */
1389     inr              = nlist->iinr[0];
1390     iq1              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
1391     iq2              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
1392     iq3              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+3]));
1393     vdwioffsetptr0   = vdwparam+2*nvdwtype*vdwtype[inr+0];
1394
1395     jq1              = _mm256_set1_ps(charge[inr+1]);
1396     jq2              = _mm256_set1_ps(charge[inr+2]);
1397     jq3              = _mm256_set1_ps(charge[inr+3]);
1398     vdwjidx0A        = 2*vdwtype[inr+0];
1399     c6_00            = _mm256_set1_ps(vdwioffsetptr0[vdwjidx0A]);
1400     c12_00           = _mm256_set1_ps(vdwioffsetptr0[vdwjidx0A+1]);
1401     qq11             = _mm256_mul_ps(iq1,jq1);
1402     qq12             = _mm256_mul_ps(iq1,jq2);
1403     qq13             = _mm256_mul_ps(iq1,jq3);
1404     qq21             = _mm256_mul_ps(iq2,jq1);
1405     qq22             = _mm256_mul_ps(iq2,jq2);
1406     qq23             = _mm256_mul_ps(iq2,jq3);
1407     qq31             = _mm256_mul_ps(iq3,jq1);
1408     qq32             = _mm256_mul_ps(iq3,jq2);
1409     qq33             = _mm256_mul_ps(iq3,jq3);
1410
1411     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1412     rcutoff_scalar   = fr->rcoulomb;
1413     rcutoff          = _mm256_set1_ps(rcutoff_scalar);
1414     rcutoff2         = _mm256_mul_ps(rcutoff,rcutoff);
1415
1416     sh_vdw_invrcut6  = _mm256_set1_ps(fr->ic->sh_invrc6);
1417     rvdw             = _mm256_set1_ps(fr->rvdw);
1418
1419     /* Avoid stupid compiler warnings */
1420     jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
1421     j_coord_offsetA = 0;
1422     j_coord_offsetB = 0;
1423     j_coord_offsetC = 0;
1424     j_coord_offsetD = 0;
1425     j_coord_offsetE = 0;
1426     j_coord_offsetF = 0;
1427     j_coord_offsetG = 0;
1428     j_coord_offsetH = 0;
1429
1430     outeriter        = 0;
1431     inneriter        = 0;
1432
1433     for(iidx=0;iidx<4*DIM;iidx++)
1434     {
1435         scratch[iidx] = 0.0;
1436     }
1437
1438     /* Start outer loop over neighborlists */
1439     for(iidx=0; iidx<nri; iidx++)
1440     {
1441         /* Load shift vector for this list */
1442         i_shift_offset   = DIM*shiftidx[iidx];
1443
1444         /* Load limits for loop over neighbors */
1445         j_index_start    = jindex[iidx];
1446         j_index_end      = jindex[iidx+1];
1447
1448         /* Get outer coordinate index */
1449         inr              = iinr[iidx];
1450         i_coord_offset   = DIM*inr;
1451
1452         /* Load i particle coords and add shift vector */
1453         gmx_mm256_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1454                                                     &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1455
1456         fix0             = _mm256_setzero_ps();
1457         fiy0             = _mm256_setzero_ps();
1458         fiz0             = _mm256_setzero_ps();
1459         fix1             = _mm256_setzero_ps();
1460         fiy1             = _mm256_setzero_ps();
1461         fiz1             = _mm256_setzero_ps();
1462         fix2             = _mm256_setzero_ps();
1463         fiy2             = _mm256_setzero_ps();
1464         fiz2             = _mm256_setzero_ps();
1465         fix3             = _mm256_setzero_ps();
1466         fiy3             = _mm256_setzero_ps();
1467         fiz3             = _mm256_setzero_ps();
1468
1469         /* Start inner kernel loop */
1470         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
1471         {
1472
1473             /* Get j neighbor index, and coordinate index */
1474             jnrA             = jjnr[jidx];
1475             jnrB             = jjnr[jidx+1];
1476             jnrC             = jjnr[jidx+2];
1477             jnrD             = jjnr[jidx+3];
1478             jnrE             = jjnr[jidx+4];
1479             jnrF             = jjnr[jidx+5];
1480             jnrG             = jjnr[jidx+6];
1481             jnrH             = jjnr[jidx+7];
1482             j_coord_offsetA  = DIM*jnrA;
1483             j_coord_offsetB  = DIM*jnrB;
1484             j_coord_offsetC  = DIM*jnrC;
1485             j_coord_offsetD  = DIM*jnrD;
1486             j_coord_offsetE  = DIM*jnrE;
1487             j_coord_offsetF  = DIM*jnrF;
1488             j_coord_offsetG  = DIM*jnrG;
1489             j_coord_offsetH  = DIM*jnrH;
1490
1491             /* load j atom coordinates */
1492             gmx_mm256_load_4rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1493                                                  x+j_coord_offsetC,x+j_coord_offsetD,
1494                                                  x+j_coord_offsetE,x+j_coord_offsetF,
1495                                                  x+j_coord_offsetG,x+j_coord_offsetH,
1496                                                  &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1497                                                  &jy2,&jz2,&jx3,&jy3,&jz3);
1498
1499             /* Calculate displacement vector */
1500             dx00             = _mm256_sub_ps(ix0,jx0);
1501             dy00             = _mm256_sub_ps(iy0,jy0);
1502             dz00             = _mm256_sub_ps(iz0,jz0);
1503             dx11             = _mm256_sub_ps(ix1,jx1);
1504             dy11             = _mm256_sub_ps(iy1,jy1);
1505             dz11             = _mm256_sub_ps(iz1,jz1);
1506             dx12             = _mm256_sub_ps(ix1,jx2);
1507             dy12             = _mm256_sub_ps(iy1,jy2);
1508             dz12             = _mm256_sub_ps(iz1,jz2);
1509             dx13             = _mm256_sub_ps(ix1,jx3);
1510             dy13             = _mm256_sub_ps(iy1,jy3);
1511             dz13             = _mm256_sub_ps(iz1,jz3);
1512             dx21             = _mm256_sub_ps(ix2,jx1);
1513             dy21             = _mm256_sub_ps(iy2,jy1);
1514             dz21             = _mm256_sub_ps(iz2,jz1);
1515             dx22             = _mm256_sub_ps(ix2,jx2);
1516             dy22             = _mm256_sub_ps(iy2,jy2);
1517             dz22             = _mm256_sub_ps(iz2,jz2);
1518             dx23             = _mm256_sub_ps(ix2,jx3);
1519             dy23             = _mm256_sub_ps(iy2,jy3);
1520             dz23             = _mm256_sub_ps(iz2,jz3);
1521             dx31             = _mm256_sub_ps(ix3,jx1);
1522             dy31             = _mm256_sub_ps(iy3,jy1);
1523             dz31             = _mm256_sub_ps(iz3,jz1);
1524             dx32             = _mm256_sub_ps(ix3,jx2);
1525             dy32             = _mm256_sub_ps(iy3,jy2);
1526             dz32             = _mm256_sub_ps(iz3,jz2);
1527             dx33             = _mm256_sub_ps(ix3,jx3);
1528             dy33             = _mm256_sub_ps(iy3,jy3);
1529             dz33             = _mm256_sub_ps(iz3,jz3);
1530
1531             /* Calculate squared distance and things based on it */
1532             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
1533             rsq11            = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
1534             rsq12            = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
1535             rsq13            = gmx_mm256_calc_rsq_ps(dx13,dy13,dz13);
1536             rsq21            = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
1537             rsq22            = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
1538             rsq23            = gmx_mm256_calc_rsq_ps(dx23,dy23,dz23);
1539             rsq31            = gmx_mm256_calc_rsq_ps(dx31,dy31,dz31);
1540             rsq32            = gmx_mm256_calc_rsq_ps(dx32,dy32,dz32);
1541             rsq33            = gmx_mm256_calc_rsq_ps(dx33,dy33,dz33);
1542
1543             rinv11           = gmx_mm256_invsqrt_ps(rsq11);
1544             rinv12           = gmx_mm256_invsqrt_ps(rsq12);
1545             rinv13           = gmx_mm256_invsqrt_ps(rsq13);
1546             rinv21           = gmx_mm256_invsqrt_ps(rsq21);
1547             rinv22           = gmx_mm256_invsqrt_ps(rsq22);
1548             rinv23           = gmx_mm256_invsqrt_ps(rsq23);
1549             rinv31           = gmx_mm256_invsqrt_ps(rsq31);
1550             rinv32           = gmx_mm256_invsqrt_ps(rsq32);
1551             rinv33           = gmx_mm256_invsqrt_ps(rsq33);
1552
1553             rinvsq00         = gmx_mm256_inv_ps(rsq00);
1554             rinvsq11         = _mm256_mul_ps(rinv11,rinv11);
1555             rinvsq12         = _mm256_mul_ps(rinv12,rinv12);
1556             rinvsq13         = _mm256_mul_ps(rinv13,rinv13);
1557             rinvsq21         = _mm256_mul_ps(rinv21,rinv21);
1558             rinvsq22         = _mm256_mul_ps(rinv22,rinv22);
1559             rinvsq23         = _mm256_mul_ps(rinv23,rinv23);
1560             rinvsq31         = _mm256_mul_ps(rinv31,rinv31);
1561             rinvsq32         = _mm256_mul_ps(rinv32,rinv32);
1562             rinvsq33         = _mm256_mul_ps(rinv33,rinv33);
1563
1564             fjx0             = _mm256_setzero_ps();
1565             fjy0             = _mm256_setzero_ps();
1566             fjz0             = _mm256_setzero_ps();
1567             fjx1             = _mm256_setzero_ps();
1568             fjy1             = _mm256_setzero_ps();
1569             fjz1             = _mm256_setzero_ps();
1570             fjx2             = _mm256_setzero_ps();
1571             fjy2             = _mm256_setzero_ps();
1572             fjz2             = _mm256_setzero_ps();
1573             fjx3             = _mm256_setzero_ps();
1574             fjy3             = _mm256_setzero_ps();
1575             fjz3             = _mm256_setzero_ps();
1576
1577             /**************************
1578              * CALCULATE INTERACTIONS *
1579              **************************/
1580
1581             if (gmx_mm256_any_lt(rsq00,rcutoff2))
1582             {
1583
1584             /* LENNARD-JONES DISPERSION/REPULSION */
1585
1586             rinvsix          = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1587             fvdw             = _mm256_mul_ps(_mm256_sub_ps(_mm256_mul_ps(c12_00,rinvsix),c6_00),_mm256_mul_ps(rinvsix,rinvsq00));
1588
1589             cutoff_mask      = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
1590
1591             fscal            = fvdw;
1592
1593             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1594
1595             /* Calculate temporary vectorial force */
1596             tx               = _mm256_mul_ps(fscal,dx00);
1597             ty               = _mm256_mul_ps(fscal,dy00);
1598             tz               = _mm256_mul_ps(fscal,dz00);
1599
1600             /* Update vectorial force */
1601             fix0             = _mm256_add_ps(fix0,tx);
1602             fiy0             = _mm256_add_ps(fiy0,ty);
1603             fiz0             = _mm256_add_ps(fiz0,tz);
1604
1605             fjx0             = _mm256_add_ps(fjx0,tx);
1606             fjy0             = _mm256_add_ps(fjy0,ty);
1607             fjz0             = _mm256_add_ps(fjz0,tz);
1608
1609             }
1610
1611             /**************************
1612              * CALCULATE INTERACTIONS *
1613              **************************/
1614
1615             if (gmx_mm256_any_lt(rsq11,rcutoff2))
1616             {
1617
1618             /* REACTION-FIELD ELECTROSTATICS */
1619             felec            = _mm256_mul_ps(qq11,_mm256_sub_ps(_mm256_mul_ps(rinv11,rinvsq11),krf2));
1620
1621             cutoff_mask      = _mm256_cmp_ps(rsq11,rcutoff2,_CMP_LT_OQ);
1622
1623             fscal            = felec;
1624
1625             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1626
1627             /* Calculate temporary vectorial force */
1628             tx               = _mm256_mul_ps(fscal,dx11);
1629             ty               = _mm256_mul_ps(fscal,dy11);
1630             tz               = _mm256_mul_ps(fscal,dz11);
1631
1632             /* Update vectorial force */
1633             fix1             = _mm256_add_ps(fix1,tx);
1634             fiy1             = _mm256_add_ps(fiy1,ty);
1635             fiz1             = _mm256_add_ps(fiz1,tz);
1636
1637             fjx1             = _mm256_add_ps(fjx1,tx);
1638             fjy1             = _mm256_add_ps(fjy1,ty);
1639             fjz1             = _mm256_add_ps(fjz1,tz);
1640
1641             }
1642
1643             /**************************
1644              * CALCULATE INTERACTIONS *
1645              **************************/
1646
1647             if (gmx_mm256_any_lt(rsq12,rcutoff2))
1648             {
1649
1650             /* REACTION-FIELD ELECTROSTATICS */
1651             felec            = _mm256_mul_ps(qq12,_mm256_sub_ps(_mm256_mul_ps(rinv12,rinvsq12),krf2));
1652
1653             cutoff_mask      = _mm256_cmp_ps(rsq12,rcutoff2,_CMP_LT_OQ);
1654
1655             fscal            = felec;
1656
1657             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1658
1659             /* Calculate temporary vectorial force */
1660             tx               = _mm256_mul_ps(fscal,dx12);
1661             ty               = _mm256_mul_ps(fscal,dy12);
1662             tz               = _mm256_mul_ps(fscal,dz12);
1663
1664             /* Update vectorial force */
1665             fix1             = _mm256_add_ps(fix1,tx);
1666             fiy1             = _mm256_add_ps(fiy1,ty);
1667             fiz1             = _mm256_add_ps(fiz1,tz);
1668
1669             fjx2             = _mm256_add_ps(fjx2,tx);
1670             fjy2             = _mm256_add_ps(fjy2,ty);
1671             fjz2             = _mm256_add_ps(fjz2,tz);
1672
1673             }
1674
1675             /**************************
1676              * CALCULATE INTERACTIONS *
1677              **************************/
1678
1679             if (gmx_mm256_any_lt(rsq13,rcutoff2))
1680             {
1681
1682             /* REACTION-FIELD ELECTROSTATICS */
1683             felec            = _mm256_mul_ps(qq13,_mm256_sub_ps(_mm256_mul_ps(rinv13,rinvsq13),krf2));
1684
1685             cutoff_mask      = _mm256_cmp_ps(rsq13,rcutoff2,_CMP_LT_OQ);
1686
1687             fscal            = felec;
1688
1689             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1690
1691             /* Calculate temporary vectorial force */
1692             tx               = _mm256_mul_ps(fscal,dx13);
1693             ty               = _mm256_mul_ps(fscal,dy13);
1694             tz               = _mm256_mul_ps(fscal,dz13);
1695
1696             /* Update vectorial force */
1697             fix1             = _mm256_add_ps(fix1,tx);
1698             fiy1             = _mm256_add_ps(fiy1,ty);
1699             fiz1             = _mm256_add_ps(fiz1,tz);
1700
1701             fjx3             = _mm256_add_ps(fjx3,tx);
1702             fjy3             = _mm256_add_ps(fjy3,ty);
1703             fjz3             = _mm256_add_ps(fjz3,tz);
1704
1705             }
1706
1707             /**************************
1708              * CALCULATE INTERACTIONS *
1709              **************************/
1710
1711             if (gmx_mm256_any_lt(rsq21,rcutoff2))
1712             {
1713
1714             /* REACTION-FIELD ELECTROSTATICS */
1715             felec            = _mm256_mul_ps(qq21,_mm256_sub_ps(_mm256_mul_ps(rinv21,rinvsq21),krf2));
1716
1717             cutoff_mask      = _mm256_cmp_ps(rsq21,rcutoff2,_CMP_LT_OQ);
1718
1719             fscal            = felec;
1720
1721             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1722
1723             /* Calculate temporary vectorial force */
1724             tx               = _mm256_mul_ps(fscal,dx21);
1725             ty               = _mm256_mul_ps(fscal,dy21);
1726             tz               = _mm256_mul_ps(fscal,dz21);
1727
1728             /* Update vectorial force */
1729             fix2             = _mm256_add_ps(fix2,tx);
1730             fiy2             = _mm256_add_ps(fiy2,ty);
1731             fiz2             = _mm256_add_ps(fiz2,tz);
1732
1733             fjx1             = _mm256_add_ps(fjx1,tx);
1734             fjy1             = _mm256_add_ps(fjy1,ty);
1735             fjz1             = _mm256_add_ps(fjz1,tz);
1736
1737             }
1738
1739             /**************************
1740              * CALCULATE INTERACTIONS *
1741              **************************/
1742
1743             if (gmx_mm256_any_lt(rsq22,rcutoff2))
1744             {
1745
1746             /* REACTION-FIELD ELECTROSTATICS */
1747             felec            = _mm256_mul_ps(qq22,_mm256_sub_ps(_mm256_mul_ps(rinv22,rinvsq22),krf2));
1748
1749             cutoff_mask      = _mm256_cmp_ps(rsq22,rcutoff2,_CMP_LT_OQ);
1750
1751             fscal            = felec;
1752
1753             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1754
1755             /* Calculate temporary vectorial force */
1756             tx               = _mm256_mul_ps(fscal,dx22);
1757             ty               = _mm256_mul_ps(fscal,dy22);
1758             tz               = _mm256_mul_ps(fscal,dz22);
1759
1760             /* Update vectorial force */
1761             fix2             = _mm256_add_ps(fix2,tx);
1762             fiy2             = _mm256_add_ps(fiy2,ty);
1763             fiz2             = _mm256_add_ps(fiz2,tz);
1764
1765             fjx2             = _mm256_add_ps(fjx2,tx);
1766             fjy2             = _mm256_add_ps(fjy2,ty);
1767             fjz2             = _mm256_add_ps(fjz2,tz);
1768
1769             }
1770
1771             /**************************
1772              * CALCULATE INTERACTIONS *
1773              **************************/
1774
1775             if (gmx_mm256_any_lt(rsq23,rcutoff2))
1776             {
1777
1778             /* REACTION-FIELD ELECTROSTATICS */
1779             felec            = _mm256_mul_ps(qq23,_mm256_sub_ps(_mm256_mul_ps(rinv23,rinvsq23),krf2));
1780
1781             cutoff_mask      = _mm256_cmp_ps(rsq23,rcutoff2,_CMP_LT_OQ);
1782
1783             fscal            = felec;
1784
1785             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1786
1787             /* Calculate temporary vectorial force */
1788             tx               = _mm256_mul_ps(fscal,dx23);
1789             ty               = _mm256_mul_ps(fscal,dy23);
1790             tz               = _mm256_mul_ps(fscal,dz23);
1791
1792             /* Update vectorial force */
1793             fix2             = _mm256_add_ps(fix2,tx);
1794             fiy2             = _mm256_add_ps(fiy2,ty);
1795             fiz2             = _mm256_add_ps(fiz2,tz);
1796
1797             fjx3             = _mm256_add_ps(fjx3,tx);
1798             fjy3             = _mm256_add_ps(fjy3,ty);
1799             fjz3             = _mm256_add_ps(fjz3,tz);
1800
1801             }
1802
1803             /**************************
1804              * CALCULATE INTERACTIONS *
1805              **************************/
1806
1807             if (gmx_mm256_any_lt(rsq31,rcutoff2))
1808             {
1809
1810             /* REACTION-FIELD ELECTROSTATICS */
1811             felec            = _mm256_mul_ps(qq31,_mm256_sub_ps(_mm256_mul_ps(rinv31,rinvsq31),krf2));
1812
1813             cutoff_mask      = _mm256_cmp_ps(rsq31,rcutoff2,_CMP_LT_OQ);
1814
1815             fscal            = felec;
1816
1817             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1818
1819             /* Calculate temporary vectorial force */
1820             tx               = _mm256_mul_ps(fscal,dx31);
1821             ty               = _mm256_mul_ps(fscal,dy31);
1822             tz               = _mm256_mul_ps(fscal,dz31);
1823
1824             /* Update vectorial force */
1825             fix3             = _mm256_add_ps(fix3,tx);
1826             fiy3             = _mm256_add_ps(fiy3,ty);
1827             fiz3             = _mm256_add_ps(fiz3,tz);
1828
1829             fjx1             = _mm256_add_ps(fjx1,tx);
1830             fjy1             = _mm256_add_ps(fjy1,ty);
1831             fjz1             = _mm256_add_ps(fjz1,tz);
1832
1833             }
1834
1835             /**************************
1836              * CALCULATE INTERACTIONS *
1837              **************************/
1838
1839             if (gmx_mm256_any_lt(rsq32,rcutoff2))
1840             {
1841
1842             /* REACTION-FIELD ELECTROSTATICS */
1843             felec            = _mm256_mul_ps(qq32,_mm256_sub_ps(_mm256_mul_ps(rinv32,rinvsq32),krf2));
1844
1845             cutoff_mask      = _mm256_cmp_ps(rsq32,rcutoff2,_CMP_LT_OQ);
1846
1847             fscal            = felec;
1848
1849             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1850
1851             /* Calculate temporary vectorial force */
1852             tx               = _mm256_mul_ps(fscal,dx32);
1853             ty               = _mm256_mul_ps(fscal,dy32);
1854             tz               = _mm256_mul_ps(fscal,dz32);
1855
1856             /* Update vectorial force */
1857             fix3             = _mm256_add_ps(fix3,tx);
1858             fiy3             = _mm256_add_ps(fiy3,ty);
1859             fiz3             = _mm256_add_ps(fiz3,tz);
1860
1861             fjx2             = _mm256_add_ps(fjx2,tx);
1862             fjy2             = _mm256_add_ps(fjy2,ty);
1863             fjz2             = _mm256_add_ps(fjz2,tz);
1864
1865             }
1866
1867             /**************************
1868              * CALCULATE INTERACTIONS *
1869              **************************/
1870
1871             if (gmx_mm256_any_lt(rsq33,rcutoff2))
1872             {
1873
1874             /* REACTION-FIELD ELECTROSTATICS */
1875             felec            = _mm256_mul_ps(qq33,_mm256_sub_ps(_mm256_mul_ps(rinv33,rinvsq33),krf2));
1876
1877             cutoff_mask      = _mm256_cmp_ps(rsq33,rcutoff2,_CMP_LT_OQ);
1878
1879             fscal            = felec;
1880
1881             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1882
1883             /* Calculate temporary vectorial force */
1884             tx               = _mm256_mul_ps(fscal,dx33);
1885             ty               = _mm256_mul_ps(fscal,dy33);
1886             tz               = _mm256_mul_ps(fscal,dz33);
1887
1888             /* Update vectorial force */
1889             fix3             = _mm256_add_ps(fix3,tx);
1890             fiy3             = _mm256_add_ps(fiy3,ty);
1891             fiz3             = _mm256_add_ps(fiz3,tz);
1892
1893             fjx3             = _mm256_add_ps(fjx3,tx);
1894             fjy3             = _mm256_add_ps(fjy3,ty);
1895             fjz3             = _mm256_add_ps(fjz3,tz);
1896
1897             }
1898
1899             fjptrA             = f+j_coord_offsetA;
1900             fjptrB             = f+j_coord_offsetB;
1901             fjptrC             = f+j_coord_offsetC;
1902             fjptrD             = f+j_coord_offsetD;
1903             fjptrE             = f+j_coord_offsetE;
1904             fjptrF             = f+j_coord_offsetF;
1905             fjptrG             = f+j_coord_offsetG;
1906             fjptrH             = f+j_coord_offsetH;
1907
1908             gmx_mm256_decrement_4rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
1909                                                       fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1910                                                       fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1911
1912             /* Inner loop uses 303 flops */
1913         }
1914
1915         if(jidx<j_index_end)
1916         {
1917
1918             /* Get j neighbor index, and coordinate index */
1919             jnrlistA         = jjnr[jidx];
1920             jnrlistB         = jjnr[jidx+1];
1921             jnrlistC         = jjnr[jidx+2];
1922             jnrlistD         = jjnr[jidx+3];
1923             jnrlistE         = jjnr[jidx+4];
1924             jnrlistF         = jjnr[jidx+5];
1925             jnrlistG         = jjnr[jidx+6];
1926             jnrlistH         = jjnr[jidx+7];
1927             /* Sign of each element will be negative for non-real atoms.
1928              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1929              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1930              */
1931             dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
1932                                             gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
1933
1934             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
1935             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
1936             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
1937             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
1938             jnrE       = (jnrlistE>=0) ? jnrlistE : 0;
1939             jnrF       = (jnrlistF>=0) ? jnrlistF : 0;
1940             jnrG       = (jnrlistG>=0) ? jnrlistG : 0;
1941             jnrH       = (jnrlistH>=0) ? jnrlistH : 0;
1942             j_coord_offsetA  = DIM*jnrA;
1943             j_coord_offsetB  = DIM*jnrB;
1944             j_coord_offsetC  = DIM*jnrC;
1945             j_coord_offsetD  = DIM*jnrD;
1946             j_coord_offsetE  = DIM*jnrE;
1947             j_coord_offsetF  = DIM*jnrF;
1948             j_coord_offsetG  = DIM*jnrG;
1949             j_coord_offsetH  = DIM*jnrH;
1950
1951             /* load j atom coordinates */
1952             gmx_mm256_load_4rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1953                                                  x+j_coord_offsetC,x+j_coord_offsetD,
1954                                                  x+j_coord_offsetE,x+j_coord_offsetF,
1955                                                  x+j_coord_offsetG,x+j_coord_offsetH,
1956                                                  &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1957                                                  &jy2,&jz2,&jx3,&jy3,&jz3);
1958
1959             /* Calculate displacement vector */
1960             dx00             = _mm256_sub_ps(ix0,jx0);
1961             dy00             = _mm256_sub_ps(iy0,jy0);
1962             dz00             = _mm256_sub_ps(iz0,jz0);
1963             dx11             = _mm256_sub_ps(ix1,jx1);
1964             dy11             = _mm256_sub_ps(iy1,jy1);
1965             dz11             = _mm256_sub_ps(iz1,jz1);
1966             dx12             = _mm256_sub_ps(ix1,jx2);
1967             dy12             = _mm256_sub_ps(iy1,jy2);
1968             dz12             = _mm256_sub_ps(iz1,jz2);
1969             dx13             = _mm256_sub_ps(ix1,jx3);
1970             dy13             = _mm256_sub_ps(iy1,jy3);
1971             dz13             = _mm256_sub_ps(iz1,jz3);
1972             dx21             = _mm256_sub_ps(ix2,jx1);
1973             dy21             = _mm256_sub_ps(iy2,jy1);
1974             dz21             = _mm256_sub_ps(iz2,jz1);
1975             dx22             = _mm256_sub_ps(ix2,jx2);
1976             dy22             = _mm256_sub_ps(iy2,jy2);
1977             dz22             = _mm256_sub_ps(iz2,jz2);
1978             dx23             = _mm256_sub_ps(ix2,jx3);
1979             dy23             = _mm256_sub_ps(iy2,jy3);
1980             dz23             = _mm256_sub_ps(iz2,jz3);
1981             dx31             = _mm256_sub_ps(ix3,jx1);
1982             dy31             = _mm256_sub_ps(iy3,jy1);
1983             dz31             = _mm256_sub_ps(iz3,jz1);
1984             dx32             = _mm256_sub_ps(ix3,jx2);
1985             dy32             = _mm256_sub_ps(iy3,jy2);
1986             dz32             = _mm256_sub_ps(iz3,jz2);
1987             dx33             = _mm256_sub_ps(ix3,jx3);
1988             dy33             = _mm256_sub_ps(iy3,jy3);
1989             dz33             = _mm256_sub_ps(iz3,jz3);
1990
1991             /* Calculate squared distance and things based on it */
1992             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
1993             rsq11            = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
1994             rsq12            = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
1995             rsq13            = gmx_mm256_calc_rsq_ps(dx13,dy13,dz13);
1996             rsq21            = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
1997             rsq22            = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
1998             rsq23            = gmx_mm256_calc_rsq_ps(dx23,dy23,dz23);
1999             rsq31            = gmx_mm256_calc_rsq_ps(dx31,dy31,dz31);
2000             rsq32            = gmx_mm256_calc_rsq_ps(dx32,dy32,dz32);
2001             rsq33            = gmx_mm256_calc_rsq_ps(dx33,dy33,dz33);
2002
2003             rinv11           = gmx_mm256_invsqrt_ps(rsq11);
2004             rinv12           = gmx_mm256_invsqrt_ps(rsq12);
2005             rinv13           = gmx_mm256_invsqrt_ps(rsq13);
2006             rinv21           = gmx_mm256_invsqrt_ps(rsq21);
2007             rinv22           = gmx_mm256_invsqrt_ps(rsq22);
2008             rinv23           = gmx_mm256_invsqrt_ps(rsq23);
2009             rinv31           = gmx_mm256_invsqrt_ps(rsq31);
2010             rinv32           = gmx_mm256_invsqrt_ps(rsq32);
2011             rinv33           = gmx_mm256_invsqrt_ps(rsq33);
2012
2013             rinvsq00         = gmx_mm256_inv_ps(rsq00);
2014             rinvsq11         = _mm256_mul_ps(rinv11,rinv11);
2015             rinvsq12         = _mm256_mul_ps(rinv12,rinv12);
2016             rinvsq13         = _mm256_mul_ps(rinv13,rinv13);
2017             rinvsq21         = _mm256_mul_ps(rinv21,rinv21);
2018             rinvsq22         = _mm256_mul_ps(rinv22,rinv22);
2019             rinvsq23         = _mm256_mul_ps(rinv23,rinv23);
2020             rinvsq31         = _mm256_mul_ps(rinv31,rinv31);
2021             rinvsq32         = _mm256_mul_ps(rinv32,rinv32);
2022             rinvsq33         = _mm256_mul_ps(rinv33,rinv33);
2023
2024             fjx0             = _mm256_setzero_ps();
2025             fjy0             = _mm256_setzero_ps();
2026             fjz0             = _mm256_setzero_ps();
2027             fjx1             = _mm256_setzero_ps();
2028             fjy1             = _mm256_setzero_ps();
2029             fjz1             = _mm256_setzero_ps();
2030             fjx2             = _mm256_setzero_ps();
2031             fjy2             = _mm256_setzero_ps();
2032             fjz2             = _mm256_setzero_ps();
2033             fjx3             = _mm256_setzero_ps();
2034             fjy3             = _mm256_setzero_ps();
2035             fjz3             = _mm256_setzero_ps();
2036
2037             /**************************
2038              * CALCULATE INTERACTIONS *
2039              **************************/
2040
2041             if (gmx_mm256_any_lt(rsq00,rcutoff2))
2042             {
2043
2044             /* LENNARD-JONES DISPERSION/REPULSION */
2045
2046             rinvsix          = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
2047             fvdw             = _mm256_mul_ps(_mm256_sub_ps(_mm256_mul_ps(c12_00,rinvsix),c6_00),_mm256_mul_ps(rinvsix,rinvsq00));
2048
2049             cutoff_mask      = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
2050
2051             fscal            = fvdw;
2052
2053             fscal            = _mm256_and_ps(fscal,cutoff_mask);
2054
2055             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
2056
2057             /* Calculate temporary vectorial force */
2058             tx               = _mm256_mul_ps(fscal,dx00);
2059             ty               = _mm256_mul_ps(fscal,dy00);
2060             tz               = _mm256_mul_ps(fscal,dz00);
2061
2062             /* Update vectorial force */
2063             fix0             = _mm256_add_ps(fix0,tx);
2064             fiy0             = _mm256_add_ps(fiy0,ty);
2065             fiz0             = _mm256_add_ps(fiz0,tz);
2066
2067             fjx0             = _mm256_add_ps(fjx0,tx);
2068             fjy0             = _mm256_add_ps(fjy0,ty);
2069             fjz0             = _mm256_add_ps(fjz0,tz);
2070
2071             }
2072
2073             /**************************
2074              * CALCULATE INTERACTIONS *
2075              **************************/
2076
2077             if (gmx_mm256_any_lt(rsq11,rcutoff2))
2078             {
2079
2080             /* REACTION-FIELD ELECTROSTATICS */
2081             felec            = _mm256_mul_ps(qq11,_mm256_sub_ps(_mm256_mul_ps(rinv11,rinvsq11),krf2));
2082
2083             cutoff_mask      = _mm256_cmp_ps(rsq11,rcutoff2,_CMP_LT_OQ);
2084
2085             fscal            = felec;
2086
2087             fscal            = _mm256_and_ps(fscal,cutoff_mask);
2088
2089             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
2090
2091             /* Calculate temporary vectorial force */
2092             tx               = _mm256_mul_ps(fscal,dx11);
2093             ty               = _mm256_mul_ps(fscal,dy11);
2094             tz               = _mm256_mul_ps(fscal,dz11);
2095
2096             /* Update vectorial force */
2097             fix1             = _mm256_add_ps(fix1,tx);
2098             fiy1             = _mm256_add_ps(fiy1,ty);
2099             fiz1             = _mm256_add_ps(fiz1,tz);
2100
2101             fjx1             = _mm256_add_ps(fjx1,tx);
2102             fjy1             = _mm256_add_ps(fjy1,ty);
2103             fjz1             = _mm256_add_ps(fjz1,tz);
2104
2105             }
2106
2107             /**************************
2108              * CALCULATE INTERACTIONS *
2109              **************************/
2110
2111             if (gmx_mm256_any_lt(rsq12,rcutoff2))
2112             {
2113
2114             /* REACTION-FIELD ELECTROSTATICS */
2115             felec            = _mm256_mul_ps(qq12,_mm256_sub_ps(_mm256_mul_ps(rinv12,rinvsq12),krf2));
2116
2117             cutoff_mask      = _mm256_cmp_ps(rsq12,rcutoff2,_CMP_LT_OQ);
2118
2119             fscal            = felec;
2120
2121             fscal            = _mm256_and_ps(fscal,cutoff_mask);
2122
2123             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
2124
2125             /* Calculate temporary vectorial force */
2126             tx               = _mm256_mul_ps(fscal,dx12);
2127             ty               = _mm256_mul_ps(fscal,dy12);
2128             tz               = _mm256_mul_ps(fscal,dz12);
2129
2130             /* Update vectorial force */
2131             fix1             = _mm256_add_ps(fix1,tx);
2132             fiy1             = _mm256_add_ps(fiy1,ty);
2133             fiz1             = _mm256_add_ps(fiz1,tz);
2134
2135             fjx2             = _mm256_add_ps(fjx2,tx);
2136             fjy2             = _mm256_add_ps(fjy2,ty);
2137             fjz2             = _mm256_add_ps(fjz2,tz);
2138
2139             }
2140
2141             /**************************
2142              * CALCULATE INTERACTIONS *
2143              **************************/
2144
2145             if (gmx_mm256_any_lt(rsq13,rcutoff2))
2146             {
2147
2148             /* REACTION-FIELD ELECTROSTATICS */
2149             felec            = _mm256_mul_ps(qq13,_mm256_sub_ps(_mm256_mul_ps(rinv13,rinvsq13),krf2));
2150
2151             cutoff_mask      = _mm256_cmp_ps(rsq13,rcutoff2,_CMP_LT_OQ);
2152
2153             fscal            = felec;
2154
2155             fscal            = _mm256_and_ps(fscal,cutoff_mask);
2156
2157             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
2158
2159             /* Calculate temporary vectorial force */
2160             tx               = _mm256_mul_ps(fscal,dx13);
2161             ty               = _mm256_mul_ps(fscal,dy13);
2162             tz               = _mm256_mul_ps(fscal,dz13);
2163
2164             /* Update vectorial force */
2165             fix1             = _mm256_add_ps(fix1,tx);
2166             fiy1             = _mm256_add_ps(fiy1,ty);
2167             fiz1             = _mm256_add_ps(fiz1,tz);
2168
2169             fjx3             = _mm256_add_ps(fjx3,tx);
2170             fjy3             = _mm256_add_ps(fjy3,ty);
2171             fjz3             = _mm256_add_ps(fjz3,tz);
2172
2173             }
2174
2175             /**************************
2176              * CALCULATE INTERACTIONS *
2177              **************************/
2178
2179             if (gmx_mm256_any_lt(rsq21,rcutoff2))
2180             {
2181
2182             /* REACTION-FIELD ELECTROSTATICS */
2183             felec            = _mm256_mul_ps(qq21,_mm256_sub_ps(_mm256_mul_ps(rinv21,rinvsq21),krf2));
2184
2185             cutoff_mask      = _mm256_cmp_ps(rsq21,rcutoff2,_CMP_LT_OQ);
2186
2187             fscal            = felec;
2188
2189             fscal            = _mm256_and_ps(fscal,cutoff_mask);
2190
2191             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
2192
2193             /* Calculate temporary vectorial force */
2194             tx               = _mm256_mul_ps(fscal,dx21);
2195             ty               = _mm256_mul_ps(fscal,dy21);
2196             tz               = _mm256_mul_ps(fscal,dz21);
2197
2198             /* Update vectorial force */
2199             fix2             = _mm256_add_ps(fix2,tx);
2200             fiy2             = _mm256_add_ps(fiy2,ty);
2201             fiz2             = _mm256_add_ps(fiz2,tz);
2202
2203             fjx1             = _mm256_add_ps(fjx1,tx);
2204             fjy1             = _mm256_add_ps(fjy1,ty);
2205             fjz1             = _mm256_add_ps(fjz1,tz);
2206
2207             }
2208
2209             /**************************
2210              * CALCULATE INTERACTIONS *
2211              **************************/
2212
2213             if (gmx_mm256_any_lt(rsq22,rcutoff2))
2214             {
2215
2216             /* REACTION-FIELD ELECTROSTATICS */
2217             felec            = _mm256_mul_ps(qq22,_mm256_sub_ps(_mm256_mul_ps(rinv22,rinvsq22),krf2));
2218
2219             cutoff_mask      = _mm256_cmp_ps(rsq22,rcutoff2,_CMP_LT_OQ);
2220
2221             fscal            = felec;
2222
2223             fscal            = _mm256_and_ps(fscal,cutoff_mask);
2224
2225             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
2226
2227             /* Calculate temporary vectorial force */
2228             tx               = _mm256_mul_ps(fscal,dx22);
2229             ty               = _mm256_mul_ps(fscal,dy22);
2230             tz               = _mm256_mul_ps(fscal,dz22);
2231
2232             /* Update vectorial force */
2233             fix2             = _mm256_add_ps(fix2,tx);
2234             fiy2             = _mm256_add_ps(fiy2,ty);
2235             fiz2             = _mm256_add_ps(fiz2,tz);
2236
2237             fjx2             = _mm256_add_ps(fjx2,tx);
2238             fjy2             = _mm256_add_ps(fjy2,ty);
2239             fjz2             = _mm256_add_ps(fjz2,tz);
2240
2241             }
2242
2243             /**************************
2244              * CALCULATE INTERACTIONS *
2245              **************************/
2246
2247             if (gmx_mm256_any_lt(rsq23,rcutoff2))
2248             {
2249
2250             /* REACTION-FIELD ELECTROSTATICS */
2251             felec            = _mm256_mul_ps(qq23,_mm256_sub_ps(_mm256_mul_ps(rinv23,rinvsq23),krf2));
2252
2253             cutoff_mask      = _mm256_cmp_ps(rsq23,rcutoff2,_CMP_LT_OQ);
2254
2255             fscal            = felec;
2256
2257             fscal            = _mm256_and_ps(fscal,cutoff_mask);
2258
2259             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
2260
2261             /* Calculate temporary vectorial force */
2262             tx               = _mm256_mul_ps(fscal,dx23);
2263             ty               = _mm256_mul_ps(fscal,dy23);
2264             tz               = _mm256_mul_ps(fscal,dz23);
2265
2266             /* Update vectorial force */
2267             fix2             = _mm256_add_ps(fix2,tx);
2268             fiy2             = _mm256_add_ps(fiy2,ty);
2269             fiz2             = _mm256_add_ps(fiz2,tz);
2270
2271             fjx3             = _mm256_add_ps(fjx3,tx);
2272             fjy3             = _mm256_add_ps(fjy3,ty);
2273             fjz3             = _mm256_add_ps(fjz3,tz);
2274
2275             }
2276
2277             /**************************
2278              * CALCULATE INTERACTIONS *
2279              **************************/
2280
2281             if (gmx_mm256_any_lt(rsq31,rcutoff2))
2282             {
2283
2284             /* REACTION-FIELD ELECTROSTATICS */
2285             felec            = _mm256_mul_ps(qq31,_mm256_sub_ps(_mm256_mul_ps(rinv31,rinvsq31),krf2));
2286
2287             cutoff_mask      = _mm256_cmp_ps(rsq31,rcutoff2,_CMP_LT_OQ);
2288
2289             fscal            = felec;
2290
2291             fscal            = _mm256_and_ps(fscal,cutoff_mask);
2292
2293             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
2294
2295             /* Calculate temporary vectorial force */
2296             tx               = _mm256_mul_ps(fscal,dx31);
2297             ty               = _mm256_mul_ps(fscal,dy31);
2298             tz               = _mm256_mul_ps(fscal,dz31);
2299
2300             /* Update vectorial force */
2301             fix3             = _mm256_add_ps(fix3,tx);
2302             fiy3             = _mm256_add_ps(fiy3,ty);
2303             fiz3             = _mm256_add_ps(fiz3,tz);
2304
2305             fjx1             = _mm256_add_ps(fjx1,tx);
2306             fjy1             = _mm256_add_ps(fjy1,ty);
2307             fjz1             = _mm256_add_ps(fjz1,tz);
2308
2309             }
2310
2311             /**************************
2312              * CALCULATE INTERACTIONS *
2313              **************************/
2314
2315             if (gmx_mm256_any_lt(rsq32,rcutoff2))
2316             {
2317
2318             /* REACTION-FIELD ELECTROSTATICS */
2319             felec            = _mm256_mul_ps(qq32,_mm256_sub_ps(_mm256_mul_ps(rinv32,rinvsq32),krf2));
2320
2321             cutoff_mask      = _mm256_cmp_ps(rsq32,rcutoff2,_CMP_LT_OQ);
2322
2323             fscal            = felec;
2324
2325             fscal            = _mm256_and_ps(fscal,cutoff_mask);
2326
2327             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
2328
2329             /* Calculate temporary vectorial force */
2330             tx               = _mm256_mul_ps(fscal,dx32);
2331             ty               = _mm256_mul_ps(fscal,dy32);
2332             tz               = _mm256_mul_ps(fscal,dz32);
2333
2334             /* Update vectorial force */
2335             fix3             = _mm256_add_ps(fix3,tx);
2336             fiy3             = _mm256_add_ps(fiy3,ty);
2337             fiz3             = _mm256_add_ps(fiz3,tz);
2338
2339             fjx2             = _mm256_add_ps(fjx2,tx);
2340             fjy2             = _mm256_add_ps(fjy2,ty);
2341             fjz2             = _mm256_add_ps(fjz2,tz);
2342
2343             }
2344
2345             /**************************
2346              * CALCULATE INTERACTIONS *
2347              **************************/
2348
2349             if (gmx_mm256_any_lt(rsq33,rcutoff2))
2350             {
2351
2352             /* REACTION-FIELD ELECTROSTATICS */
2353             felec            = _mm256_mul_ps(qq33,_mm256_sub_ps(_mm256_mul_ps(rinv33,rinvsq33),krf2));
2354
2355             cutoff_mask      = _mm256_cmp_ps(rsq33,rcutoff2,_CMP_LT_OQ);
2356
2357             fscal            = felec;
2358
2359             fscal            = _mm256_and_ps(fscal,cutoff_mask);
2360
2361             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
2362
2363             /* Calculate temporary vectorial force */
2364             tx               = _mm256_mul_ps(fscal,dx33);
2365             ty               = _mm256_mul_ps(fscal,dy33);
2366             tz               = _mm256_mul_ps(fscal,dz33);
2367
2368             /* Update vectorial force */
2369             fix3             = _mm256_add_ps(fix3,tx);
2370             fiy3             = _mm256_add_ps(fiy3,ty);
2371             fiz3             = _mm256_add_ps(fiz3,tz);
2372
2373             fjx3             = _mm256_add_ps(fjx3,tx);
2374             fjy3             = _mm256_add_ps(fjy3,ty);
2375             fjz3             = _mm256_add_ps(fjz3,tz);
2376
2377             }
2378
2379             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
2380             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
2381             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
2382             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
2383             fjptrE             = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
2384             fjptrF             = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
2385             fjptrG             = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
2386             fjptrH             = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
2387
2388             gmx_mm256_decrement_4rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
2389                                                       fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
2390                                                       fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2391
2392             /* Inner loop uses 303 flops */
2393         }
2394
2395         /* End of innermost loop */
2396
2397         gmx_mm256_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
2398                                                  f+i_coord_offset,fshift+i_shift_offset);
2399
2400         /* Increment number of inner iterations */
2401         inneriter                  += j_index_end - j_index_start;
2402
2403         /* Outer loop uses 24 flops */
2404     }
2405
2406     /* Increment number of outer iterations */
2407     outeriter        += nri;
2408
2409     /* Update outer/inner flops */
2410
2411     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*303);
2412 }