src/gmxlib/nonbonded/nb_kernel_avx_256_single/nb_kernel_ElecRFCut_VdwLJSw_GeomW4W4_avx_256_single.c

   1 /*
   2  * Note: this file was generated by the Gromacs avx_256_single kernel generator.
   3  *
   4  *                This source code is part of
   5  *
   6  *                 G   R   O   M   A   C   S
   7  *
   8  * Copyright (c) 2001-2012, The GROMACS Development Team
   9  *
  10  * Gromacs is a library for molecular simulation and trajectory analysis,
  11  * written by Erik Lindahl, David van der Spoel, Berk Hess, and others - for
  12  * a full list of developers and information, check out http://www.gromacs.org
  13  *
  14  * This program is free software; you can redistribute it and/or modify it under
  15  * the terms of the GNU Lesser General Public License as published by the Free
  16  * Software Foundation; either version 2 of the License, or (at your option) any
  17  * later version.
  18  *
  19  * To help fund GROMACS development, we humbly ask that you cite
  20  * the papers people have written on it - you can find them on the website.
  21  */
  22 #ifdef HAVE_CONFIG_H
  23 #include <config.h>
  24 #endif
  25
  26 #include <math.h>
  27
  28 #include "../nb_kernel.h"
  29 #include "types/simple.h"
  30 #include "vec.h"
  31 #include "nrnb.h"
  32
  33 #include "gmx_math_x86_avx_256_single.h"
  34 #include "kernelutil_x86_avx_256_single.h"
  35
  36 /*
  37  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwLJSw_GeomW4W4_VF_avx_256_single
  38  * Electrostatics interaction: ReactionField
  39  * VdW interaction:            LennardJones
  40  * Geometry:                   Water4-Water4
  41  * Calculate force/pot:        PotentialAndForce
  42  */
  43 void
  44 nb_kernel_ElecRFCut_VdwLJSw_GeomW4W4_VF_avx_256_single
  45                     (t_nblist * gmx_restrict                nlist,
  46                      rvec * gmx_restrict                    xx,
  47                      rvec * gmx_restrict                    ff,
  48                      t_forcerec * gmx_restrict              fr,
  49                      t_mdatoms * gmx_restrict               mdatoms,
  50                      nb_kernel_data_t * gmx_restrict        kernel_data,
  51                      t_nrnb * gmx_restrict                  nrnb)
  52 {
  53     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  54      * just 0 for non-waters.
  55      * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
  56      * jnr indices corresponding to data put in the four positions in the SIMD register.
  57      */
  58     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  59     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  60     int              jnrA,jnrB,jnrC,jnrD;
  61     int              jnrE,jnrF,jnrG,jnrH;
  62     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
  63     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
  64     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  65     int              j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
  66     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  67     real             rcutoff_scalar;
  68     real             *shiftvec,*fshift,*x,*f;
  69     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
  70     real             scratch[4*DIM];
  71     __m256           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  72     real *           vdwioffsetptr0;
  73     __m256           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  74     real *           vdwioffsetptr1;
  75     __m256           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  76     real *           vdwioffsetptr2;
  77     __m256           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  78     real *           vdwioffsetptr3;
  79     __m256           ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  80     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
  81     __m256           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  82     int              vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D,vdwjidx1E,vdwjidx1F,vdwjidx1G,vdwjidx1H;
  83     __m256           jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  84     int              vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D,vdwjidx2E,vdwjidx2F,vdwjidx2G,vdwjidx2H;
  85     __m256           jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  86     int              vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D,vdwjidx3E,vdwjidx3F,vdwjidx3G,vdwjidx3H;
  87     __m256           jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
  88     __m256           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  89     __m256           dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
  90     __m256           dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
  91     __m256           dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
  92     __m256           dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
  93     __m256           dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
  94     __m256           dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
  95     __m256           dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
  96     __m256           dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
  97     __m256           dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
  98     __m256           velec,felec,velecsum,facel,crf,krf,krf2;
  99     real             *charge;
 100     int              nvdwtype;
 101     __m256           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 102     int              *vdwtype;
 103     real             *vdwparam;
 104     __m256           one_sixth   = _mm256_set1_ps(1.0/6.0);
 105     __m256           one_twelfth = _mm256_set1_ps(1.0/12.0);
 106     __m256           rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
 107     real             rswitch_scalar,d_scalar;
 108     __m256           dummy_mask,cutoff_mask;
 109     __m256           signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
 110     __m256           one     = _mm256_set1_ps(1.0);
 111     __m256           two     = _mm256_set1_ps(2.0);
 112     x                = xx[0];
 113     f                = ff[0];
 114
 115     nri              = nlist->nri;
 116     iinr             = nlist->iinr;
 117     jindex           = nlist->jindex;
 118     jjnr             = nlist->jjnr;
 119     shiftidx         = nlist->shift;
 120     gid              = nlist->gid;
 121     shiftvec         = fr->shift_vec[0];
 122     fshift           = fr->fshift[0];
 123     facel            = _mm256_set1_ps(fr->epsfac);
 124     charge           = mdatoms->chargeA;
 125     krf              = _mm256_set1_ps(fr->ic->k_rf);
 126     krf2             = _mm256_set1_ps(fr->ic->k_rf*2.0);
 127     crf              = _mm256_set1_ps(fr->ic->c_rf);
 128     nvdwtype         = fr->ntype;
 129     vdwparam         = fr->nbfp;
 130     vdwtype          = mdatoms->typeA;
 131
 132     /* Setup water-specific parameters */
 133     inr              = nlist->iinr[0];
 134     iq1              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
 135     iq2              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
 136     iq3              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+3]));
 137     vdwioffsetptr0   = vdwparam+2*nvdwtype*vdwtype[inr+0];
 138
 139     jq1              = _mm256_set1_ps(charge[inr+1]);
 140     jq2              = _mm256_set1_ps(charge[inr+2]);
 141     jq3              = _mm256_set1_ps(charge[inr+3]);
 142     vdwjidx0A        = 2*vdwtype[inr+0];
 143     c6_00            = _mm256_set1_ps(vdwioffsetptr0[vdwjidx0A]);
 144     c12_00           = _mm256_set1_ps(vdwioffsetptr0[vdwjidx0A+1]);
 145     qq11             = _mm256_mul_ps(iq1,jq1);
 146     qq12             = _mm256_mul_ps(iq1,jq2);
 147     qq13             = _mm256_mul_ps(iq1,jq3);
 148     qq21             = _mm256_mul_ps(iq2,jq1);
 149     qq22             = _mm256_mul_ps(iq2,jq2);
 150     qq23             = _mm256_mul_ps(iq2,jq3);
 151     qq31             = _mm256_mul_ps(iq3,jq1);
 152     qq32             = _mm256_mul_ps(iq3,jq2);
 153     qq33             = _mm256_mul_ps(iq3,jq3);
 154
 155     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 156     rcutoff_scalar   = fr->rcoulomb;
 157     rcutoff          = _mm256_set1_ps(rcutoff_scalar);
 158     rcutoff2         = _mm256_mul_ps(rcutoff,rcutoff);
 159
 160     rswitch_scalar   = fr->rvdw_switch;
 161     rswitch          = _mm256_set1_ps(rswitch_scalar);
 162     /* Setup switch parameters */
 163     d_scalar         = rcutoff_scalar-rswitch_scalar;
 164     d                = _mm256_set1_ps(d_scalar);
 165     swV3             = _mm256_set1_ps(-10.0/(d_scalar*d_scalar*d_scalar));
 166     swV4             = _mm256_set1_ps( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
 167     swV5             = _mm256_set1_ps( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
 168     swF2             = _mm256_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar));
 169     swF3             = _mm256_set1_ps( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
 170     swF4             = _mm256_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
 171
 172     /* Avoid stupid compiler warnings */
 173     jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
 174     j_coord_offsetA = 0;
 175     j_coord_offsetB = 0;
 176     j_coord_offsetC = 0;
 177     j_coord_offsetD = 0;
 178     j_coord_offsetE = 0;
 179     j_coord_offsetF = 0;
 180     j_coord_offsetG = 0;
 181     j_coord_offsetH = 0;
 182
 183     outeriter        = 0;
 184     inneriter        = 0;
 185
 186     for(iidx=0;iidx<4*DIM;iidx++)
 187     {
 188         scratch[iidx] = 0.0;
 189     }
 190
 191     /* Start outer loop over neighborlists */
 192     for(iidx=0; iidx<nri; iidx++)
 193     {
 194         /* Load shift vector for this list */
 195         i_shift_offset   = DIM*shiftidx[iidx];
 196
 197         /* Load limits for loop over neighbors */
 198         j_index_start    = jindex[iidx];
 199         j_index_end      = jindex[iidx+1];
 200
 201         /* Get outer coordinate index */
 202         inr              = iinr[iidx];
 203         i_coord_offset   = DIM*inr;
 204
 205         /* Load i particle coords and add shift vector */
 206         gmx_mm256_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
 207                                                     &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 208
 209         fix0             = _mm256_setzero_ps();
 210         fiy0             = _mm256_setzero_ps();
 211         fiz0             = _mm256_setzero_ps();
 212         fix1             = _mm256_setzero_ps();
 213         fiy1             = _mm256_setzero_ps();
 214         fiz1             = _mm256_setzero_ps();
 215         fix2             = _mm256_setzero_ps();
 216         fiy2             = _mm256_setzero_ps();
 217         fiz2             = _mm256_setzero_ps();
 218         fix3             = _mm256_setzero_ps();
 219         fiy3             = _mm256_setzero_ps();
 220         fiz3             = _mm256_setzero_ps();
 221
 222         /* Reset potential sums */
 223         velecsum         = _mm256_setzero_ps();
 224         vvdwsum          = _mm256_setzero_ps();
 225
 226         /* Start inner kernel loop */
 227         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
 228         {
 229
 230             /* Get j neighbor index, and coordinate index */
 231             jnrA             = jjnr[jidx];
 232             jnrB             = jjnr[jidx+1];
 233             jnrC             = jjnr[jidx+2];
 234             jnrD             = jjnr[jidx+3];
 235             jnrE             = jjnr[jidx+4];
 236             jnrF             = jjnr[jidx+5];
 237             jnrG             = jjnr[jidx+6];
 238             jnrH             = jjnr[jidx+7];
 239             j_coord_offsetA  = DIM*jnrA;
 240             j_coord_offsetB  = DIM*jnrB;
 241             j_coord_offsetC  = DIM*jnrC;
 242             j_coord_offsetD  = DIM*jnrD;
 243             j_coord_offsetE  = DIM*jnrE;
 244             j_coord_offsetF  = DIM*jnrF;
 245             j_coord_offsetG  = DIM*jnrG;
 246             j_coord_offsetH  = DIM*jnrH;
 247
 248             /* load j atom coordinates */
 249             gmx_mm256_load_4rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 250                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 251                                                  x+j_coord_offsetE,x+j_coord_offsetF,
 252                                                  x+j_coord_offsetG,x+j_coord_offsetH,
 253                                                  &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
 254                                                  &jy2,&jz2,&jx3,&jy3,&jz3);
 255
 256             /* Calculate displacement vector */
 257             dx00             = _mm256_sub_ps(ix0,jx0);
 258             dy00             = _mm256_sub_ps(iy0,jy0);
 259             dz00             = _mm256_sub_ps(iz0,jz0);
 260             dx11             = _mm256_sub_ps(ix1,jx1);
 261             dy11             = _mm256_sub_ps(iy1,jy1);
 262             dz11             = _mm256_sub_ps(iz1,jz1);
 263             dx12             = _mm256_sub_ps(ix1,jx2);
 264             dy12             = _mm256_sub_ps(iy1,jy2);
 265             dz12             = _mm256_sub_ps(iz1,jz2);
 266             dx13             = _mm256_sub_ps(ix1,jx3);
 267             dy13             = _mm256_sub_ps(iy1,jy3);
 268             dz13             = _mm256_sub_ps(iz1,jz3);
 269             dx21             = _mm256_sub_ps(ix2,jx1);
 270             dy21             = _mm256_sub_ps(iy2,jy1);
 271             dz21             = _mm256_sub_ps(iz2,jz1);
 272             dx22             = _mm256_sub_ps(ix2,jx2);
 273             dy22             = _mm256_sub_ps(iy2,jy2);
 274             dz22             = _mm256_sub_ps(iz2,jz2);
 275             dx23             = _mm256_sub_ps(ix2,jx3);
 276             dy23             = _mm256_sub_ps(iy2,jy3);
 277             dz23             = _mm256_sub_ps(iz2,jz3);
 278             dx31             = _mm256_sub_ps(ix3,jx1);
 279             dy31             = _mm256_sub_ps(iy3,jy1);
 280             dz31             = _mm256_sub_ps(iz3,jz1);
 281             dx32             = _mm256_sub_ps(ix3,jx2);
 282             dy32             = _mm256_sub_ps(iy3,jy2);
 283             dz32             = _mm256_sub_ps(iz3,jz2);
 284             dx33             = _mm256_sub_ps(ix3,jx3);
 285             dy33             = _mm256_sub_ps(iy3,jy3);
 286             dz33             = _mm256_sub_ps(iz3,jz3);
 287
 288             /* Calculate squared distance and things based on it */
 289             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
 290             rsq11            = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
 291             rsq12            = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
 292             rsq13            = gmx_mm256_calc_rsq_ps(dx13,dy13,dz13);
 293             rsq21            = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
 294             rsq22            = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
 295             rsq23            = gmx_mm256_calc_rsq_ps(dx23,dy23,dz23);
 296             rsq31            = gmx_mm256_calc_rsq_ps(dx31,dy31,dz31);
 297             rsq32            = gmx_mm256_calc_rsq_ps(dx32,dy32,dz32);
 298             rsq33            = gmx_mm256_calc_rsq_ps(dx33,dy33,dz33);
 299
 300             rinv00           = gmx_mm256_invsqrt_ps(rsq00);
 301             rinv11           = gmx_mm256_invsqrt_ps(rsq11);
 302             rinv12           = gmx_mm256_invsqrt_ps(rsq12);
 303             rinv13           = gmx_mm256_invsqrt_ps(rsq13);
 304             rinv21           = gmx_mm256_invsqrt_ps(rsq21);
 305             rinv22           = gmx_mm256_invsqrt_ps(rsq22);
 306             rinv23           = gmx_mm256_invsqrt_ps(rsq23);
 307             rinv31           = gmx_mm256_invsqrt_ps(rsq31);
 308             rinv32           = gmx_mm256_invsqrt_ps(rsq32);
 309             rinv33           = gmx_mm256_invsqrt_ps(rsq33);
 310
 311             rinvsq00         = _mm256_mul_ps(rinv00,rinv00);
 312             rinvsq11         = _mm256_mul_ps(rinv11,rinv11);
 313             rinvsq12         = _mm256_mul_ps(rinv12,rinv12);
 314             rinvsq13         = _mm256_mul_ps(rinv13,rinv13);
 315             rinvsq21         = _mm256_mul_ps(rinv21,rinv21);
 316             rinvsq22         = _mm256_mul_ps(rinv22,rinv22);
 317             rinvsq23         = _mm256_mul_ps(rinv23,rinv23);
 318             rinvsq31         = _mm256_mul_ps(rinv31,rinv31);
 319             rinvsq32         = _mm256_mul_ps(rinv32,rinv32);
 320             rinvsq33         = _mm256_mul_ps(rinv33,rinv33);
 321
 322             fjx0             = _mm256_setzero_ps();
 323             fjy0             = _mm256_setzero_ps();
 324             fjz0             = _mm256_setzero_ps();
 325             fjx1             = _mm256_setzero_ps();
 326             fjy1             = _mm256_setzero_ps();
 327             fjz1             = _mm256_setzero_ps();
 328             fjx2             = _mm256_setzero_ps();
 329             fjy2             = _mm256_setzero_ps();
 330             fjz2             = _mm256_setzero_ps();
 331             fjx3             = _mm256_setzero_ps();
 332             fjy3             = _mm256_setzero_ps();
 333             fjz3             = _mm256_setzero_ps();
 334
 335             /**************************
 336              * CALCULATE INTERACTIONS *
 337              **************************/
 338
 339             if (gmx_mm256_any_lt(rsq00,rcutoff2))
 340             {
 341
 342             r00              = _mm256_mul_ps(rsq00,rinv00);
 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(vvdw12,one_twelfth) , _mm256_mul_ps(vvdw6,one_sixth) );
 350             fvdw             = _mm256_mul_ps(_mm256_sub_ps(vvdw12,vvdw6),rinvsq00);
 351
 352             d                = _mm256_sub_ps(r00,rswitch);
 353             d                = _mm256_max_ps(d,_mm256_setzero_ps());
 354             d2               = _mm256_mul_ps(d,d);
 355             sw               = _mm256_add_ps(one,_mm256_mul_ps(d2,_mm256_mul_ps(d,_mm256_add_ps(swV3,_mm256_mul_ps(d,_mm256_add_ps(swV4,_mm256_mul_ps(d,swV5)))))));
 356
 357             dsw              = _mm256_mul_ps(d2,_mm256_add_ps(swF2,_mm256_mul_ps(d,_mm256_add_ps(swF3,_mm256_mul_ps(d,swF4)))));
 358
 359             /* Evaluate switch function */
 360             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 361             fvdw             = _mm256_sub_ps( _mm256_mul_ps(fvdw,sw) , _mm256_mul_ps(rinv00,_mm256_mul_ps(vvdw,dsw)) );
 362             vvdw             = _mm256_mul_ps(vvdw,sw);
 363             cutoff_mask      = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
 364
 365             /* Update potential sum for this i atom from the interaction with this j atom. */
 366             vvdw             = _mm256_and_ps(vvdw,cutoff_mask);
 367             vvdwsum          = _mm256_add_ps(vvdwsum,vvdw);
 368
 369             fscal            = fvdw;
 370
 371             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 372
 373             /* Calculate temporary vectorial force */
 374             tx               = _mm256_mul_ps(fscal,dx00);
 375             ty               = _mm256_mul_ps(fscal,dy00);
 376             tz               = _mm256_mul_ps(fscal,dz00);
 377
 378             /* Update vectorial force */
 379             fix0             = _mm256_add_ps(fix0,tx);
 380             fiy0             = _mm256_add_ps(fiy0,ty);
 381             fiz0             = _mm256_add_ps(fiz0,tz);
 382
 383             fjx0             = _mm256_add_ps(fjx0,tx);
 384             fjy0             = _mm256_add_ps(fjy0,ty);
 385             fjz0             = _mm256_add_ps(fjz0,tz);
 386
 387             }
 388
 389             /**************************
 390              * CALCULATE INTERACTIONS *
 391              **************************/
 392
 393             if (gmx_mm256_any_lt(rsq11,rcutoff2))
 394             {
 395
 396             /* REACTION-FIELD ELECTROSTATICS */
 397             velec            = _mm256_mul_ps(qq11,_mm256_sub_ps(_mm256_add_ps(rinv11,_mm256_mul_ps(krf,rsq11)),crf));
 398             felec            = _mm256_mul_ps(qq11,_mm256_sub_ps(_mm256_mul_ps(rinv11,rinvsq11),krf2));
 399
 400             cutoff_mask      = _mm256_cmp_ps(rsq11,rcutoff2,_CMP_LT_OQ);
 401
 402             /* Update potential sum for this i atom from the interaction with this j atom. */
 403             velec            = _mm256_and_ps(velec,cutoff_mask);
 404             velecsum         = _mm256_add_ps(velecsum,velec);
 405
 406             fscal            = felec;
 407
 408             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 409
 410             /* Calculate temporary vectorial force */
 411             tx               = _mm256_mul_ps(fscal,dx11);
 412             ty               = _mm256_mul_ps(fscal,dy11);
 413             tz               = _mm256_mul_ps(fscal,dz11);
 414
 415             /* Update vectorial force */
 416             fix1             = _mm256_add_ps(fix1,tx);
 417             fiy1             = _mm256_add_ps(fiy1,ty);
 418             fiz1             = _mm256_add_ps(fiz1,tz);
 419
 420             fjx1             = _mm256_add_ps(fjx1,tx);
 421             fjy1             = _mm256_add_ps(fjy1,ty);
 422             fjz1             = _mm256_add_ps(fjz1,tz);
 423
 424             }
 425
 426             /**************************
 427              * CALCULATE INTERACTIONS *
 428              **************************/
 429
 430             if (gmx_mm256_any_lt(rsq12,rcutoff2))
 431             {
 432
 433             /* REACTION-FIELD ELECTROSTATICS */
 434             velec            = _mm256_mul_ps(qq12,_mm256_sub_ps(_mm256_add_ps(rinv12,_mm256_mul_ps(krf,rsq12)),crf));
 435             felec            = _mm256_mul_ps(qq12,_mm256_sub_ps(_mm256_mul_ps(rinv12,rinvsq12),krf2));
 436
 437             cutoff_mask      = _mm256_cmp_ps(rsq12,rcutoff2,_CMP_LT_OQ);
 438
 439             /* Update potential sum for this i atom from the interaction with this j atom. */
 440             velec            = _mm256_and_ps(velec,cutoff_mask);
 441             velecsum         = _mm256_add_ps(velecsum,velec);
 442
 443             fscal            = felec;
 444
 445             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 446
 447             /* Calculate temporary vectorial force */
 448             tx               = _mm256_mul_ps(fscal,dx12);
 449             ty               = _mm256_mul_ps(fscal,dy12);
 450             tz               = _mm256_mul_ps(fscal,dz12);
 451
 452             /* Update vectorial force */
 453             fix1             = _mm256_add_ps(fix1,tx);
 454             fiy1             = _mm256_add_ps(fiy1,ty);
 455             fiz1             = _mm256_add_ps(fiz1,tz);
 456
 457             fjx2             = _mm256_add_ps(fjx2,tx);
 458             fjy2             = _mm256_add_ps(fjy2,ty);
 459             fjz2             = _mm256_add_ps(fjz2,tz);
 460
 461             }
 462
 463             /**************************
 464              * CALCULATE INTERACTIONS *
 465              **************************/
 466
 467             if (gmx_mm256_any_lt(rsq13,rcutoff2))
 468             {
 469
 470             /* REACTION-FIELD ELECTROSTATICS */
 471             velec            = _mm256_mul_ps(qq13,_mm256_sub_ps(_mm256_add_ps(rinv13,_mm256_mul_ps(krf,rsq13)),crf));
 472             felec            = _mm256_mul_ps(qq13,_mm256_sub_ps(_mm256_mul_ps(rinv13,rinvsq13),krf2));
 473
 474             cutoff_mask      = _mm256_cmp_ps(rsq13,rcutoff2,_CMP_LT_OQ);
 475
 476             /* Update potential sum for this i atom from the interaction with this j atom. */
 477             velec            = _mm256_and_ps(velec,cutoff_mask);
 478             velecsum         = _mm256_add_ps(velecsum,velec);
 479
 480             fscal            = felec;
 481
 482             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 483
 484             /* Calculate temporary vectorial force */
 485             tx               = _mm256_mul_ps(fscal,dx13);
 486             ty               = _mm256_mul_ps(fscal,dy13);
 487             tz               = _mm256_mul_ps(fscal,dz13);
 488
 489             /* Update vectorial force */
 490             fix1             = _mm256_add_ps(fix1,tx);
 491             fiy1             = _mm256_add_ps(fiy1,ty);
 492             fiz1             = _mm256_add_ps(fiz1,tz);
 493
 494             fjx3             = _mm256_add_ps(fjx3,tx);
 495             fjy3             = _mm256_add_ps(fjy3,ty);
 496             fjz3             = _mm256_add_ps(fjz3,tz);
 497
 498             }
 499
 500             /**************************
 501              * CALCULATE INTERACTIONS *
 502              **************************/
 503
 504             if (gmx_mm256_any_lt(rsq21,rcutoff2))
 505             {
 506
 507             /* REACTION-FIELD ELECTROSTATICS */
 508             velec            = _mm256_mul_ps(qq21,_mm256_sub_ps(_mm256_add_ps(rinv21,_mm256_mul_ps(krf,rsq21)),crf));
 509             felec            = _mm256_mul_ps(qq21,_mm256_sub_ps(_mm256_mul_ps(rinv21,rinvsq21),krf2));
 510
 511             cutoff_mask      = _mm256_cmp_ps(rsq21,rcutoff2,_CMP_LT_OQ);
 512
 513             /* Update potential sum for this i atom from the interaction with this j atom. */
 514             velec            = _mm256_and_ps(velec,cutoff_mask);
 515             velecsum         = _mm256_add_ps(velecsum,velec);
 516
 517             fscal            = felec;
 518
 519             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 520
 521             /* Calculate temporary vectorial force */
 522             tx               = _mm256_mul_ps(fscal,dx21);
 523             ty               = _mm256_mul_ps(fscal,dy21);
 524             tz               = _mm256_mul_ps(fscal,dz21);
 525
 526             /* Update vectorial force */
 527             fix2             = _mm256_add_ps(fix2,tx);
 528             fiy2             = _mm256_add_ps(fiy2,ty);
 529             fiz2             = _mm256_add_ps(fiz2,tz);
 530
 531             fjx1             = _mm256_add_ps(fjx1,tx);
 532             fjy1             = _mm256_add_ps(fjy1,ty);
 533             fjz1             = _mm256_add_ps(fjz1,tz);
 534
 535             }
 536
 537             /**************************
 538              * CALCULATE INTERACTIONS *
 539              **************************/
 540
 541             if (gmx_mm256_any_lt(rsq22,rcutoff2))
 542             {
 543
 544             /* REACTION-FIELD ELECTROSTATICS */
 545             velec            = _mm256_mul_ps(qq22,_mm256_sub_ps(_mm256_add_ps(rinv22,_mm256_mul_ps(krf,rsq22)),crf));
 546             felec            = _mm256_mul_ps(qq22,_mm256_sub_ps(_mm256_mul_ps(rinv22,rinvsq22),krf2));
 547
 548             cutoff_mask      = _mm256_cmp_ps(rsq22,rcutoff2,_CMP_LT_OQ);
 549
 550             /* Update potential sum for this i atom from the interaction with this j atom. */
 551             velec            = _mm256_and_ps(velec,cutoff_mask);
 552             velecsum         = _mm256_add_ps(velecsum,velec);
 553
 554             fscal            = felec;
 555
 556             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 557
 558             /* Calculate temporary vectorial force */
 559             tx               = _mm256_mul_ps(fscal,dx22);
 560             ty               = _mm256_mul_ps(fscal,dy22);
 561             tz               = _mm256_mul_ps(fscal,dz22);
 562
 563             /* Update vectorial force */
 564             fix2             = _mm256_add_ps(fix2,tx);
 565             fiy2             = _mm256_add_ps(fiy2,ty);
 566             fiz2             = _mm256_add_ps(fiz2,tz);
 567
 568             fjx2             = _mm256_add_ps(fjx2,tx);
 569             fjy2             = _mm256_add_ps(fjy2,ty);
 570             fjz2             = _mm256_add_ps(fjz2,tz);
 571
 572             }
 573
 574             /**************************
 575              * CALCULATE INTERACTIONS *
 576              **************************/
 577
 578             if (gmx_mm256_any_lt(rsq23,rcutoff2))
 579             {
 580
 581             /* REACTION-FIELD ELECTROSTATICS */
 582             velec            = _mm256_mul_ps(qq23,_mm256_sub_ps(_mm256_add_ps(rinv23,_mm256_mul_ps(krf,rsq23)),crf));
 583             felec            = _mm256_mul_ps(qq23,_mm256_sub_ps(_mm256_mul_ps(rinv23,rinvsq23),krf2));
 584
 585             cutoff_mask      = _mm256_cmp_ps(rsq23,rcutoff2,_CMP_LT_OQ);
 586
 587             /* Update potential sum for this i atom from the interaction with this j atom. */
 588             velec            = _mm256_and_ps(velec,cutoff_mask);
 589             velecsum         = _mm256_add_ps(velecsum,velec);
 590
 591             fscal            = felec;
 592
 593             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 594
 595             /* Calculate temporary vectorial force */
 596             tx               = _mm256_mul_ps(fscal,dx23);
 597             ty               = _mm256_mul_ps(fscal,dy23);
 598             tz               = _mm256_mul_ps(fscal,dz23);
 599
 600             /* Update vectorial force */
 601             fix2             = _mm256_add_ps(fix2,tx);
 602             fiy2             = _mm256_add_ps(fiy2,ty);
 603             fiz2             = _mm256_add_ps(fiz2,tz);
 604
 605             fjx3             = _mm256_add_ps(fjx3,tx);
 606             fjy3             = _mm256_add_ps(fjy3,ty);
 607             fjz3             = _mm256_add_ps(fjz3,tz);
 608
 609             }
 610
 611             /**************************
 612              * CALCULATE INTERACTIONS *
 613              **************************/
 614
 615             if (gmx_mm256_any_lt(rsq31,rcutoff2))
 616             {
 617
 618             /* REACTION-FIELD ELECTROSTATICS */
 619             velec            = _mm256_mul_ps(qq31,_mm256_sub_ps(_mm256_add_ps(rinv31,_mm256_mul_ps(krf,rsq31)),crf));
 620             felec            = _mm256_mul_ps(qq31,_mm256_sub_ps(_mm256_mul_ps(rinv31,rinvsq31),krf2));
 621
 622             cutoff_mask      = _mm256_cmp_ps(rsq31,rcutoff2,_CMP_LT_OQ);
 623
 624             /* Update potential sum for this i atom from the interaction with this j atom. */
 625             velec            = _mm256_and_ps(velec,cutoff_mask);
 626             velecsum         = _mm256_add_ps(velecsum,velec);
 627
 628             fscal            = felec;
 629
 630             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 631
 632             /* Calculate temporary vectorial force */
 633             tx               = _mm256_mul_ps(fscal,dx31);
 634             ty               = _mm256_mul_ps(fscal,dy31);
 635             tz               = _mm256_mul_ps(fscal,dz31);
 636
 637             /* Update vectorial force */
 638             fix3             = _mm256_add_ps(fix3,tx);
 639             fiy3             = _mm256_add_ps(fiy3,ty);
 640             fiz3             = _mm256_add_ps(fiz3,tz);
 641
 642             fjx1             = _mm256_add_ps(fjx1,tx);
 643             fjy1             = _mm256_add_ps(fjy1,ty);
 644             fjz1             = _mm256_add_ps(fjz1,tz);
 645
 646             }
 647
 648             /**************************
 649              * CALCULATE INTERACTIONS *
 650              **************************/
 651
 652             if (gmx_mm256_any_lt(rsq32,rcutoff2))
 653             {
 654
 655             /* REACTION-FIELD ELECTROSTATICS */
 656             velec            = _mm256_mul_ps(qq32,_mm256_sub_ps(_mm256_add_ps(rinv32,_mm256_mul_ps(krf,rsq32)),crf));
 657             felec            = _mm256_mul_ps(qq32,_mm256_sub_ps(_mm256_mul_ps(rinv32,rinvsq32),krf2));
 658
 659             cutoff_mask      = _mm256_cmp_ps(rsq32,rcutoff2,_CMP_LT_OQ);
 660
 661             /* Update potential sum for this i atom from the interaction with this j atom. */
 662             velec            = _mm256_and_ps(velec,cutoff_mask);
 663             velecsum         = _mm256_add_ps(velecsum,velec);
 664
 665             fscal            = felec;
 666
 667             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 668
 669             /* Calculate temporary vectorial force */
 670             tx               = _mm256_mul_ps(fscal,dx32);
 671             ty               = _mm256_mul_ps(fscal,dy32);
 672             tz               = _mm256_mul_ps(fscal,dz32);
 673
 674             /* Update vectorial force */
 675             fix3             = _mm256_add_ps(fix3,tx);
 676             fiy3             = _mm256_add_ps(fiy3,ty);
 677             fiz3             = _mm256_add_ps(fiz3,tz);
 678
 679             fjx2             = _mm256_add_ps(fjx2,tx);
 680             fjy2             = _mm256_add_ps(fjy2,ty);
 681             fjz2             = _mm256_add_ps(fjz2,tz);
 682
 683             }
 684
 685             /**************************
 686              * CALCULATE INTERACTIONS *
 687              **************************/
 688
 689             if (gmx_mm256_any_lt(rsq33,rcutoff2))
 690             {
 691
 692             /* REACTION-FIELD ELECTROSTATICS */
 693             velec            = _mm256_mul_ps(qq33,_mm256_sub_ps(_mm256_add_ps(rinv33,_mm256_mul_ps(krf,rsq33)),crf));
 694             felec            = _mm256_mul_ps(qq33,_mm256_sub_ps(_mm256_mul_ps(rinv33,rinvsq33),krf2));
 695
 696             cutoff_mask      = _mm256_cmp_ps(rsq33,rcutoff2,_CMP_LT_OQ);
 697
 698             /* Update potential sum for this i atom from the interaction with this j atom. */
 699             velec            = _mm256_and_ps(velec,cutoff_mask);
 700             velecsum         = _mm256_add_ps(velecsum,velec);
 701
 702             fscal            = felec;
 703
 704             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 705
 706             /* Calculate temporary vectorial force */
 707             tx               = _mm256_mul_ps(fscal,dx33);
 708             ty               = _mm256_mul_ps(fscal,dy33);
 709             tz               = _mm256_mul_ps(fscal,dz33);
 710
 711             /* Update vectorial force */
 712             fix3             = _mm256_add_ps(fix3,tx);
 713             fiy3             = _mm256_add_ps(fiy3,ty);
 714             fiz3             = _mm256_add_ps(fiz3,tz);
 715
 716             fjx3             = _mm256_add_ps(fjx3,tx);
 717             fjy3             = _mm256_add_ps(fjy3,ty);
 718             fjz3             = _mm256_add_ps(fjz3,tz);
 719
 720             }
 721
 722             fjptrA             = f+j_coord_offsetA;
 723             fjptrB             = f+j_coord_offsetB;
 724             fjptrC             = f+j_coord_offsetC;
 725             fjptrD             = f+j_coord_offsetD;
 726             fjptrE             = f+j_coord_offsetE;
 727             fjptrF             = f+j_coord_offsetF;
 728             fjptrG             = f+j_coord_offsetG;
 729             fjptrH             = f+j_coord_offsetH;
 730
 731             gmx_mm256_decrement_4rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
 732                                                       fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
 733                                                       fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
 734
 735             /* Inner loop uses 386 flops */
 736         }
 737
 738         if(jidx<j_index_end)
 739         {
 740
 741             /* Get j neighbor index, and coordinate index */
 742             jnrlistA         = jjnr[jidx];
 743             jnrlistB         = jjnr[jidx+1];
 744             jnrlistC         = jjnr[jidx+2];
 745             jnrlistD         = jjnr[jidx+3];
 746             jnrlistE         = jjnr[jidx+4];
 747             jnrlistF         = jjnr[jidx+5];
 748             jnrlistG         = jjnr[jidx+6];
 749             jnrlistH         = jjnr[jidx+7];
 750             /* Sign of each element will be negative for non-real atoms.
 751              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 752              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 753              */
 754             dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
 755                                             gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
 756
 757             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 758             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 759             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 760             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 761             jnrE       = (jnrlistE>=0) ? jnrlistE : 0;
 762             jnrF       = (jnrlistF>=0) ? jnrlistF : 0;
 763             jnrG       = (jnrlistG>=0) ? jnrlistG : 0;
 764             jnrH       = (jnrlistH>=0) ? jnrlistH : 0;
 765             j_coord_offsetA  = DIM*jnrA;
 766             j_coord_offsetB  = DIM*jnrB;
 767             j_coord_offsetC  = DIM*jnrC;
 768             j_coord_offsetD  = DIM*jnrD;
 769             j_coord_offsetE  = DIM*jnrE;
 770             j_coord_offsetF  = DIM*jnrF;
 771             j_coord_offsetG  = DIM*jnrG;
 772             j_coord_offsetH  = DIM*jnrH;
 773
 774             /* load j atom coordinates */
 775             gmx_mm256_load_4rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 776                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 777                                                  x+j_coord_offsetE,x+j_coord_offsetF,
 778                                                  x+j_coord_offsetG,x+j_coord_offsetH,
 779                                                  &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
 780                                                  &jy2,&jz2,&jx3,&jy3,&jz3);
 781
 782             /* Calculate displacement vector */
 783             dx00             = _mm256_sub_ps(ix0,jx0);
 784             dy00             = _mm256_sub_ps(iy0,jy0);
 785             dz00             = _mm256_sub_ps(iz0,jz0);
 786             dx11             = _mm256_sub_ps(ix1,jx1);
 787             dy11             = _mm256_sub_ps(iy1,jy1);
 788             dz11             = _mm256_sub_ps(iz1,jz1);
 789             dx12             = _mm256_sub_ps(ix1,jx2);
 790             dy12             = _mm256_sub_ps(iy1,jy2);
 791             dz12             = _mm256_sub_ps(iz1,jz2);
 792             dx13             = _mm256_sub_ps(ix1,jx3);
 793             dy13             = _mm256_sub_ps(iy1,jy3);
 794             dz13             = _mm256_sub_ps(iz1,jz3);
 795             dx21             = _mm256_sub_ps(ix2,jx1);
 796             dy21             = _mm256_sub_ps(iy2,jy1);
 797             dz21             = _mm256_sub_ps(iz2,jz1);
 798             dx22             = _mm256_sub_ps(ix2,jx2);
 799             dy22             = _mm256_sub_ps(iy2,jy2);
 800             dz22             = _mm256_sub_ps(iz2,jz2);
 801             dx23             = _mm256_sub_ps(ix2,jx3);
 802             dy23             = _mm256_sub_ps(iy2,jy3);
 803             dz23             = _mm256_sub_ps(iz2,jz3);
 804             dx31             = _mm256_sub_ps(ix3,jx1);
 805             dy31             = _mm256_sub_ps(iy3,jy1);
 806             dz31             = _mm256_sub_ps(iz3,jz1);
 807             dx32             = _mm256_sub_ps(ix3,jx2);
 808             dy32             = _mm256_sub_ps(iy3,jy2);
 809             dz32             = _mm256_sub_ps(iz3,jz2);
 810             dx33             = _mm256_sub_ps(ix3,jx3);
 811             dy33             = _mm256_sub_ps(iy3,jy3);
 812             dz33             = _mm256_sub_ps(iz3,jz3);
 813
 814             /* Calculate squared distance and things based on it */
 815             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
 816             rsq11            = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
 817             rsq12            = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
 818             rsq13            = gmx_mm256_calc_rsq_ps(dx13,dy13,dz13);
 819             rsq21            = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
 820             rsq22            = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
 821             rsq23            = gmx_mm256_calc_rsq_ps(dx23,dy23,dz23);
 822             rsq31            = gmx_mm256_calc_rsq_ps(dx31,dy31,dz31);
 823             rsq32            = gmx_mm256_calc_rsq_ps(dx32,dy32,dz32);
 824             rsq33            = gmx_mm256_calc_rsq_ps(dx33,dy33,dz33);
 825
 826             rinv00           = gmx_mm256_invsqrt_ps(rsq00);
 827             rinv11           = gmx_mm256_invsqrt_ps(rsq11);
 828             rinv12           = gmx_mm256_invsqrt_ps(rsq12);
 829             rinv13           = gmx_mm256_invsqrt_ps(rsq13);
 830             rinv21           = gmx_mm256_invsqrt_ps(rsq21);
 831             rinv22           = gmx_mm256_invsqrt_ps(rsq22);
 832             rinv23           = gmx_mm256_invsqrt_ps(rsq23);
 833             rinv31           = gmx_mm256_invsqrt_ps(rsq31);
 834             rinv32           = gmx_mm256_invsqrt_ps(rsq32);
 835             rinv33           = gmx_mm256_invsqrt_ps(rsq33);
 836
 837             rinvsq00         = _mm256_mul_ps(rinv00,rinv00);
 838             rinvsq11         = _mm256_mul_ps(rinv11,rinv11);
 839             rinvsq12         = _mm256_mul_ps(rinv12,rinv12);
 840             rinvsq13         = _mm256_mul_ps(rinv13,rinv13);
 841             rinvsq21         = _mm256_mul_ps(rinv21,rinv21);
 842             rinvsq22         = _mm256_mul_ps(rinv22,rinv22);
 843             rinvsq23         = _mm256_mul_ps(rinv23,rinv23);
 844             rinvsq31         = _mm256_mul_ps(rinv31,rinv31);
 845             rinvsq32         = _mm256_mul_ps(rinv32,rinv32);
 846             rinvsq33         = _mm256_mul_ps(rinv33,rinv33);
 847
 848             fjx0             = _mm256_setzero_ps();
 849             fjy0             = _mm256_setzero_ps();
 850             fjz0             = _mm256_setzero_ps();
 851             fjx1             = _mm256_setzero_ps();
 852             fjy1             = _mm256_setzero_ps();
 853             fjz1             = _mm256_setzero_ps();
 854             fjx2             = _mm256_setzero_ps();
 855             fjy2             = _mm256_setzero_ps();
 856             fjz2             = _mm256_setzero_ps();
 857             fjx3             = _mm256_setzero_ps();
 858             fjy3             = _mm256_setzero_ps();
 859             fjz3             = _mm256_setzero_ps();
 860
 861             /**************************
 862              * CALCULATE INTERACTIONS *
 863              **************************/
 864
 865             if (gmx_mm256_any_lt(rsq00,rcutoff2))
 866             {
 867
 868             r00              = _mm256_mul_ps(rsq00,rinv00);
 869             r00              = _mm256_andnot_ps(dummy_mask,r00);
 870
 871             /* LENNARD-JONES DISPERSION/REPULSION */
 872
 873             rinvsix          = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 874             vvdw6            = _mm256_mul_ps(c6_00,rinvsix);
 875             vvdw12           = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
 876             vvdw             = _mm256_sub_ps( _mm256_mul_ps(vvdw12,one_twelfth) , _mm256_mul_ps(vvdw6,one_sixth) );
 877             fvdw             = _mm256_mul_ps(_mm256_sub_ps(vvdw12,vvdw6),rinvsq00);
 878
 879             d                = _mm256_sub_ps(r00,rswitch);
 880             d                = _mm256_max_ps(d,_mm256_setzero_ps());
 881             d2               = _mm256_mul_ps(d,d);
 882             sw               = _mm256_add_ps(one,_mm256_mul_ps(d2,_mm256_mul_ps(d,_mm256_add_ps(swV3,_mm256_mul_ps(d,_mm256_add_ps(swV4,_mm256_mul_ps(d,swV5)))))));
 883
 884             dsw              = _mm256_mul_ps(d2,_mm256_add_ps(swF2,_mm256_mul_ps(d,_mm256_add_ps(swF3,_mm256_mul_ps(d,swF4)))));
 885
 886             /* Evaluate switch function */
 887             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 888             fvdw             = _mm256_sub_ps( _mm256_mul_ps(fvdw,sw) , _mm256_mul_ps(rinv00,_mm256_mul_ps(vvdw,dsw)) );
 889             vvdw             = _mm256_mul_ps(vvdw,sw);
 890             cutoff_mask      = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
 891
 892             /* Update potential sum for this i atom from the interaction with this j atom. */
 893             vvdw             = _mm256_and_ps(vvdw,cutoff_mask);
 894             vvdw             = _mm256_andnot_ps(dummy_mask,vvdw);
 895             vvdwsum          = _mm256_add_ps(vvdwsum,vvdw);
 896
 897             fscal            = fvdw;
 898
 899             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 900
 901             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 902
 903             /* Calculate temporary vectorial force */
 904             tx               = _mm256_mul_ps(fscal,dx00);
 905             ty               = _mm256_mul_ps(fscal,dy00);
 906             tz               = _mm256_mul_ps(fscal,dz00);
 907
 908             /* Update vectorial force */
 909             fix0             = _mm256_add_ps(fix0,tx);
 910             fiy0             = _mm256_add_ps(fiy0,ty);
 911             fiz0             = _mm256_add_ps(fiz0,tz);
 912
 913             fjx0             = _mm256_add_ps(fjx0,tx);
 914             fjy0             = _mm256_add_ps(fjy0,ty);
 915             fjz0             = _mm256_add_ps(fjz0,tz);
 916
 917             }
 918
 919             /**************************
 920              * CALCULATE INTERACTIONS *
 921              **************************/
 922
 923             if (gmx_mm256_any_lt(rsq11,rcutoff2))
 924             {
 925
 926             /* REACTION-FIELD ELECTROSTATICS */
 927             velec            = _mm256_mul_ps(qq11,_mm256_sub_ps(_mm256_add_ps(rinv11,_mm256_mul_ps(krf,rsq11)),crf));
 928             felec            = _mm256_mul_ps(qq11,_mm256_sub_ps(_mm256_mul_ps(rinv11,rinvsq11),krf2));
 929
 930             cutoff_mask      = _mm256_cmp_ps(rsq11,rcutoff2,_CMP_LT_OQ);
 931
 932             /* Update potential sum for this i atom from the interaction with this j atom. */
 933             velec            = _mm256_and_ps(velec,cutoff_mask);
 934             velec            = _mm256_andnot_ps(dummy_mask,velec);
 935             velecsum         = _mm256_add_ps(velecsum,velec);
 936
 937             fscal            = felec;
 938
 939             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 940
 941             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 942
 943             /* Calculate temporary vectorial force */
 944             tx               = _mm256_mul_ps(fscal,dx11);
 945             ty               = _mm256_mul_ps(fscal,dy11);
 946             tz               = _mm256_mul_ps(fscal,dz11);
 947
 948             /* Update vectorial force */
 949             fix1             = _mm256_add_ps(fix1,tx);
 950             fiy1             = _mm256_add_ps(fiy1,ty);
 951             fiz1             = _mm256_add_ps(fiz1,tz);
 952
 953             fjx1             = _mm256_add_ps(fjx1,tx);
 954             fjy1             = _mm256_add_ps(fjy1,ty);
 955             fjz1             = _mm256_add_ps(fjz1,tz);
 956
 957             }
 958
 959             /**************************
 960              * CALCULATE INTERACTIONS *
 961              **************************/
 962
 963             if (gmx_mm256_any_lt(rsq12,rcutoff2))
 964             {
 965
 966             /* REACTION-FIELD ELECTROSTATICS */
 967             velec            = _mm256_mul_ps(qq12,_mm256_sub_ps(_mm256_add_ps(rinv12,_mm256_mul_ps(krf,rsq12)),crf));
 968             felec            = _mm256_mul_ps(qq12,_mm256_sub_ps(_mm256_mul_ps(rinv12,rinvsq12),krf2));
 969
 970             cutoff_mask      = _mm256_cmp_ps(rsq12,rcutoff2,_CMP_LT_OQ);
 971
 972             /* Update potential sum for this i atom from the interaction with this j atom. */
 973             velec            = _mm256_and_ps(velec,cutoff_mask);
 974             velec            = _mm256_andnot_ps(dummy_mask,velec);
 975             velecsum         = _mm256_add_ps(velecsum,velec);
 976
 977             fscal            = felec;
 978
 979             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 980
 981             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 982
 983             /* Calculate temporary vectorial force */
 984             tx               = _mm256_mul_ps(fscal,dx12);
 985             ty               = _mm256_mul_ps(fscal,dy12);
 986             tz               = _mm256_mul_ps(fscal,dz12);
 987
 988             /* Update vectorial force */
 989             fix1             = _mm256_add_ps(fix1,tx);
 990             fiy1             = _mm256_add_ps(fiy1,ty);
 991             fiz1             = _mm256_add_ps(fiz1,tz);
 992
 993             fjx2             = _mm256_add_ps(fjx2,tx);
 994             fjy2             = _mm256_add_ps(fjy2,ty);
 995             fjz2             = _mm256_add_ps(fjz2,tz);
 996
 997             }
 998
 999             /**************************
1000              * CALCULATE INTERACTIONS *
1001              **************************/
1002
1003             if (gmx_mm256_any_lt(rsq13,rcutoff2))
1004             {
1005
1006             /* REACTION-FIELD ELECTROSTATICS */
1007             velec            = _mm256_mul_ps(qq13,_mm256_sub_ps(_mm256_add_ps(rinv13,_mm256_mul_ps(krf,rsq13)),crf));
1008             felec            = _mm256_mul_ps(qq13,_mm256_sub_ps(_mm256_mul_ps(rinv13,rinvsq13),krf2));
1009
1010             cutoff_mask      = _mm256_cmp_ps(rsq13,rcutoff2,_CMP_LT_OQ);
1011
1012             /* Update potential sum for this i atom from the interaction with this j atom. */
1013             velec            = _mm256_and_ps(velec,cutoff_mask);
1014             velec            = _mm256_andnot_ps(dummy_mask,velec);
1015             velecsum         = _mm256_add_ps(velecsum,velec);
1016
1017             fscal            = felec;
1018
1019             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1020
1021             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1022
1023             /* Calculate temporary vectorial force */
1024             tx               = _mm256_mul_ps(fscal,dx13);
1025             ty               = _mm256_mul_ps(fscal,dy13);
1026             tz               = _mm256_mul_ps(fscal,dz13);
1027
1028             /* Update vectorial force */
1029             fix1             = _mm256_add_ps(fix1,tx);
1030             fiy1             = _mm256_add_ps(fiy1,ty);
1031             fiz1             = _mm256_add_ps(fiz1,tz);
1032
1033             fjx3             = _mm256_add_ps(fjx3,tx);
1034             fjy3             = _mm256_add_ps(fjy3,ty);
1035             fjz3             = _mm256_add_ps(fjz3,tz);
1036
1037             }
1038
1039             /**************************
1040              * CALCULATE INTERACTIONS *
1041              **************************/
1042
1043             if (gmx_mm256_any_lt(rsq21,rcutoff2))
1044             {
1045
1046             /* REACTION-FIELD ELECTROSTATICS */
1047             velec            = _mm256_mul_ps(qq21,_mm256_sub_ps(_mm256_add_ps(rinv21,_mm256_mul_ps(krf,rsq21)),crf));
1048             felec            = _mm256_mul_ps(qq21,_mm256_sub_ps(_mm256_mul_ps(rinv21,rinvsq21),krf2));
1049
1050             cutoff_mask      = _mm256_cmp_ps(rsq21,rcutoff2,_CMP_LT_OQ);
1051
1052             /* Update potential sum for this i atom from the interaction with this j atom. */
1053             velec            = _mm256_and_ps(velec,cutoff_mask);
1054             velec            = _mm256_andnot_ps(dummy_mask,velec);
1055             velecsum         = _mm256_add_ps(velecsum,velec);
1056
1057             fscal            = felec;
1058
1059             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1060
1061             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1062
1063             /* Calculate temporary vectorial force */
1064             tx               = _mm256_mul_ps(fscal,dx21);
1065             ty               = _mm256_mul_ps(fscal,dy21);
1066             tz               = _mm256_mul_ps(fscal,dz21);
1067
1068             /* Update vectorial force */
1069             fix2             = _mm256_add_ps(fix2,tx);
1070             fiy2             = _mm256_add_ps(fiy2,ty);
1071             fiz2             = _mm256_add_ps(fiz2,tz);
1072
1073             fjx1             = _mm256_add_ps(fjx1,tx);
1074             fjy1             = _mm256_add_ps(fjy1,ty);
1075             fjz1             = _mm256_add_ps(fjz1,tz);
1076
1077             }
1078
1079             /**************************
1080              * CALCULATE INTERACTIONS *
1081              **************************/
1082
1083             if (gmx_mm256_any_lt(rsq22,rcutoff2))
1084             {
1085
1086             /* REACTION-FIELD ELECTROSTATICS */
1087             velec            = _mm256_mul_ps(qq22,_mm256_sub_ps(_mm256_add_ps(rinv22,_mm256_mul_ps(krf,rsq22)),crf));
1088             felec            = _mm256_mul_ps(qq22,_mm256_sub_ps(_mm256_mul_ps(rinv22,rinvsq22),krf2));
1089
1090             cutoff_mask      = _mm256_cmp_ps(rsq22,rcutoff2,_CMP_LT_OQ);
1091
1092             /* Update potential sum for this i atom from the interaction with this j atom. */
1093             velec            = _mm256_and_ps(velec,cutoff_mask);
1094             velec            = _mm256_andnot_ps(dummy_mask,velec);
1095             velecsum         = _mm256_add_ps(velecsum,velec);
1096
1097             fscal            = felec;
1098
1099             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1100
1101             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1102
1103             /* Calculate temporary vectorial force */
1104             tx               = _mm256_mul_ps(fscal,dx22);
1105             ty               = _mm256_mul_ps(fscal,dy22);
1106             tz               = _mm256_mul_ps(fscal,dz22);
1107
1108             /* Update vectorial force */
1109             fix2             = _mm256_add_ps(fix2,tx);
1110             fiy2             = _mm256_add_ps(fiy2,ty);
1111             fiz2             = _mm256_add_ps(fiz2,tz);
1112
1113             fjx2             = _mm256_add_ps(fjx2,tx);
1114             fjy2             = _mm256_add_ps(fjy2,ty);
1115             fjz2             = _mm256_add_ps(fjz2,tz);
1116
1117             }
1118
1119             /**************************
1120              * CALCULATE INTERACTIONS *
1121              **************************/
1122
1123             if (gmx_mm256_any_lt(rsq23,rcutoff2))
1124             {
1125
1126             /* REACTION-FIELD ELECTROSTATICS */
1127             velec            = _mm256_mul_ps(qq23,_mm256_sub_ps(_mm256_add_ps(rinv23,_mm256_mul_ps(krf,rsq23)),crf));
1128             felec            = _mm256_mul_ps(qq23,_mm256_sub_ps(_mm256_mul_ps(rinv23,rinvsq23),krf2));
1129
1130             cutoff_mask      = _mm256_cmp_ps(rsq23,rcutoff2,_CMP_LT_OQ);
1131
1132             /* Update potential sum for this i atom from the interaction with this j atom. */
1133             velec            = _mm256_and_ps(velec,cutoff_mask);
1134             velec            = _mm256_andnot_ps(dummy_mask,velec);
1135             velecsum         = _mm256_add_ps(velecsum,velec);
1136
1137             fscal            = felec;
1138
1139             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1140
1141             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1142
1143             /* Calculate temporary vectorial force */
1144             tx               = _mm256_mul_ps(fscal,dx23);
1145             ty               = _mm256_mul_ps(fscal,dy23);
1146             tz               = _mm256_mul_ps(fscal,dz23);
1147
1148             /* Update vectorial force */
1149             fix2             = _mm256_add_ps(fix2,tx);
1150             fiy2             = _mm256_add_ps(fiy2,ty);
1151             fiz2             = _mm256_add_ps(fiz2,tz);
1152
1153             fjx3             = _mm256_add_ps(fjx3,tx);
1154             fjy3             = _mm256_add_ps(fjy3,ty);
1155             fjz3             = _mm256_add_ps(fjz3,tz);
1156
1157             }
1158
1159             /**************************
1160              * CALCULATE INTERACTIONS *
1161              **************************/
1162
1163             if (gmx_mm256_any_lt(rsq31,rcutoff2))
1164             {
1165
1166             /* REACTION-FIELD ELECTROSTATICS */
1167             velec            = _mm256_mul_ps(qq31,_mm256_sub_ps(_mm256_add_ps(rinv31,_mm256_mul_ps(krf,rsq31)),crf));
1168             felec            = _mm256_mul_ps(qq31,_mm256_sub_ps(_mm256_mul_ps(rinv31,rinvsq31),krf2));
1169
1170             cutoff_mask      = _mm256_cmp_ps(rsq31,rcutoff2,_CMP_LT_OQ);
1171
1172             /* Update potential sum for this i atom from the interaction with this j atom. */
1173             velec            = _mm256_and_ps(velec,cutoff_mask);
1174             velec            = _mm256_andnot_ps(dummy_mask,velec);
1175             velecsum         = _mm256_add_ps(velecsum,velec);
1176
1177             fscal            = felec;
1178
1179             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1180
1181             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1182
1183             /* Calculate temporary vectorial force */
1184             tx               = _mm256_mul_ps(fscal,dx31);
1185             ty               = _mm256_mul_ps(fscal,dy31);
1186             tz               = _mm256_mul_ps(fscal,dz31);
1187
1188             /* Update vectorial force */
1189             fix3             = _mm256_add_ps(fix3,tx);
1190             fiy3             = _mm256_add_ps(fiy3,ty);
1191             fiz3             = _mm256_add_ps(fiz3,tz);
1192
1193             fjx1             = _mm256_add_ps(fjx1,tx);
1194             fjy1             = _mm256_add_ps(fjy1,ty);
1195             fjz1             = _mm256_add_ps(fjz1,tz);
1196
1197             }
1198
1199             /**************************
1200              * CALCULATE INTERACTIONS *
1201              **************************/
1202
1203             if (gmx_mm256_any_lt(rsq32,rcutoff2))
1204             {
1205
1206             /* REACTION-FIELD ELECTROSTATICS */
1207             velec            = _mm256_mul_ps(qq32,_mm256_sub_ps(_mm256_add_ps(rinv32,_mm256_mul_ps(krf,rsq32)),crf));
1208             felec            = _mm256_mul_ps(qq32,_mm256_sub_ps(_mm256_mul_ps(rinv32,rinvsq32),krf2));
1209
1210             cutoff_mask      = _mm256_cmp_ps(rsq32,rcutoff2,_CMP_LT_OQ);
1211
1212             /* Update potential sum for this i atom from the interaction with this j atom. */
1213             velec            = _mm256_and_ps(velec,cutoff_mask);
1214             velec            = _mm256_andnot_ps(dummy_mask,velec);
1215             velecsum         = _mm256_add_ps(velecsum,velec);
1216
1217             fscal            = felec;
1218
1219             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1220
1221             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1222
1223             /* Calculate temporary vectorial force */
1224             tx               = _mm256_mul_ps(fscal,dx32);
1225             ty               = _mm256_mul_ps(fscal,dy32);
1226             tz               = _mm256_mul_ps(fscal,dz32);
1227
1228             /* Update vectorial force */
1229             fix3             = _mm256_add_ps(fix3,tx);
1230             fiy3             = _mm256_add_ps(fiy3,ty);
1231             fiz3             = _mm256_add_ps(fiz3,tz);
1232
1233             fjx2             = _mm256_add_ps(fjx2,tx);
1234             fjy2             = _mm256_add_ps(fjy2,ty);
1235             fjz2             = _mm256_add_ps(fjz2,tz);
1236
1237             }
1238
1239             /**************************
1240              * CALCULATE INTERACTIONS *
1241              **************************/
1242
1243             if (gmx_mm256_any_lt(rsq33,rcutoff2))
1244             {
1245
1246             /* REACTION-FIELD ELECTROSTATICS */
1247             velec            = _mm256_mul_ps(qq33,_mm256_sub_ps(_mm256_add_ps(rinv33,_mm256_mul_ps(krf,rsq33)),crf));
1248             felec            = _mm256_mul_ps(qq33,_mm256_sub_ps(_mm256_mul_ps(rinv33,rinvsq33),krf2));
1249
1250             cutoff_mask      = _mm256_cmp_ps(rsq33,rcutoff2,_CMP_LT_OQ);
1251
1252             /* Update potential sum for this i atom from the interaction with this j atom. */
1253             velec            = _mm256_and_ps(velec,cutoff_mask);
1254             velec            = _mm256_andnot_ps(dummy_mask,velec);
1255             velecsum         = _mm256_add_ps(velecsum,velec);
1256
1257             fscal            = felec;
1258
1259             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1260
1261             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1262
1263             /* Calculate temporary vectorial force */
1264             tx               = _mm256_mul_ps(fscal,dx33);
1265             ty               = _mm256_mul_ps(fscal,dy33);
1266             tz               = _mm256_mul_ps(fscal,dz33);
1267
1268             /* Update vectorial force */
1269             fix3             = _mm256_add_ps(fix3,tx);
1270             fiy3             = _mm256_add_ps(fiy3,ty);
1271             fiz3             = _mm256_add_ps(fiz3,tz);
1272
1273             fjx3             = _mm256_add_ps(fjx3,tx);
1274             fjy3             = _mm256_add_ps(fjy3,ty);
1275             fjz3             = _mm256_add_ps(fjz3,tz);
1276
1277             }
1278
1279             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1280             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1281             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1282             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1283             fjptrE             = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
1284             fjptrF             = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
1285             fjptrG             = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
1286             fjptrH             = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
1287
1288             gmx_mm256_decrement_4rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
1289                                                       fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1290                                                       fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1291
1292             /* Inner loop uses 387 flops */
1293         }
1294
1295         /* End of innermost loop */
1296
1297         gmx_mm256_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1298                                                  f+i_coord_offset,fshift+i_shift_offset);
1299
1300         ggid                        = gid[iidx];
1301         /* Update potential energies */
1302         gmx_mm256_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
1303         gmx_mm256_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
1304
1305         /* Increment number of inner iterations */
1306         inneriter                  += j_index_end - j_index_start;
1307
1308         /* Outer loop uses 26 flops */
1309     }
1310
1311     /* Increment number of outer iterations */
1312     outeriter        += nri;
1313
1314     /* Update outer/inner flops */
1315
1316     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*387);
1317 }
1318 /*
1319  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwLJSw_GeomW4W4_F_avx_256_single
1320  * Electrostatics interaction: ReactionField
1321  * VdW interaction:            LennardJones
1322  * Geometry:                   Water4-Water4
1323  * Calculate force/pot:        Force
1324  */
1325 void
1326 nb_kernel_ElecRFCut_VdwLJSw_GeomW4W4_F_avx_256_single
1327                     (t_nblist * gmx_restrict                nlist,
1328                      rvec * gmx_restrict                    xx,
1329                      rvec * gmx_restrict                    ff,
1330                      t_forcerec * gmx_restrict              fr,
1331                      t_mdatoms * gmx_restrict               mdatoms,
1332                      nb_kernel_data_t * gmx_restrict        kernel_data,
1333                      t_nrnb * gmx_restrict                  nrnb)
1334 {
1335     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1336      * just 0 for non-waters.
1337      * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
1338      * jnr indices corresponding to data put in the four positions in the SIMD register.
1339      */
1340     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
1341     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1342     int              jnrA,jnrB,jnrC,jnrD;
1343     int              jnrE,jnrF,jnrG,jnrH;
1344     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1345     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
1346     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1347     int              j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
1348     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
1349     real             rcutoff_scalar;
1350     real             *shiftvec,*fshift,*x,*f;
1351     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
1352     real             scratch[4*DIM];
1353     __m256           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1354     real *           vdwioffsetptr0;
1355     __m256           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1356     real *           vdwioffsetptr1;
1357     __m256           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1358     real *           vdwioffsetptr2;
1359     __m256           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1360     real *           vdwioffsetptr3;
1361     __m256           ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1362     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
1363     __m256           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1364     int              vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D,vdwjidx1E,vdwjidx1F,vdwjidx1G,vdwjidx1H;
1365     __m256           jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1366     int              vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D,vdwjidx2E,vdwjidx2F,vdwjidx2G,vdwjidx2H;
1367     __m256           jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1368     int              vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D,vdwjidx3E,vdwjidx3F,vdwjidx3G,vdwjidx3H;
1369     __m256           jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1370     __m256           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1371     __m256           dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1372     __m256           dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1373     __m256           dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1374     __m256           dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1375     __m256           dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1376     __m256           dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1377     __m256           dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1378     __m256           dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1379     __m256           dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1380     __m256           velec,felec,velecsum,facel,crf,krf,krf2;
1381     real             *charge;
1382     int              nvdwtype;
1383     __m256           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1384     int              *vdwtype;
1385     real             *vdwparam;
1386     __m256           one_sixth   = _mm256_set1_ps(1.0/6.0);
1387     __m256           one_twelfth = _mm256_set1_ps(1.0/12.0);
1388     __m256           rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
1389     real             rswitch_scalar,d_scalar;
1390     __m256           dummy_mask,cutoff_mask;
1391     __m256           signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
1392     __m256           one     = _mm256_set1_ps(1.0);
1393     __m256           two     = _mm256_set1_ps(2.0);
1394     x                = xx[0];
1395     f                = ff[0];
1396
1397     nri              = nlist->nri;
1398     iinr             = nlist->iinr;
1399     jindex           = nlist->jindex;
1400     jjnr             = nlist->jjnr;
1401     shiftidx         = nlist->shift;
1402     gid              = nlist->gid;
1403     shiftvec         = fr->shift_vec[0];
1404     fshift           = fr->fshift[0];
1405     facel            = _mm256_set1_ps(fr->epsfac);
1406     charge           = mdatoms->chargeA;
1407     krf              = _mm256_set1_ps(fr->ic->k_rf);
1408     krf2             = _mm256_set1_ps(fr->ic->k_rf*2.0);
1409     crf              = _mm256_set1_ps(fr->ic->c_rf);
1410     nvdwtype         = fr->ntype;
1411     vdwparam         = fr->nbfp;
1412     vdwtype          = mdatoms->typeA;
1413
1414     /* Setup water-specific parameters */
1415     inr              = nlist->iinr[0];
1416     iq1              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
1417     iq2              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
1418     iq3              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+3]));
1419     vdwioffsetptr0   = vdwparam+2*nvdwtype*vdwtype[inr+0];
1420
1421     jq1              = _mm256_set1_ps(charge[inr+1]);
1422     jq2              = _mm256_set1_ps(charge[inr+2]);
1423     jq3              = _mm256_set1_ps(charge[inr+3]);
1424     vdwjidx0A        = 2*vdwtype[inr+0];
1425     c6_00            = _mm256_set1_ps(vdwioffsetptr0[vdwjidx0A]);
1426     c12_00           = _mm256_set1_ps(vdwioffsetptr0[vdwjidx0A+1]);
1427     qq11             = _mm256_mul_ps(iq1,jq1);
1428     qq12             = _mm256_mul_ps(iq1,jq2);
1429     qq13             = _mm256_mul_ps(iq1,jq3);
1430     qq21             = _mm256_mul_ps(iq2,jq1);
1431     qq22             = _mm256_mul_ps(iq2,jq2);
1432     qq23             = _mm256_mul_ps(iq2,jq3);
1433     qq31             = _mm256_mul_ps(iq3,jq1);
1434     qq32             = _mm256_mul_ps(iq3,jq2);
1435     qq33             = _mm256_mul_ps(iq3,jq3);
1436
1437     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1438     rcutoff_scalar   = fr->rcoulomb;
1439     rcutoff          = _mm256_set1_ps(rcutoff_scalar);
1440     rcutoff2         = _mm256_mul_ps(rcutoff,rcutoff);
1441
1442     rswitch_scalar   = fr->rvdw_switch;
1443     rswitch          = _mm256_set1_ps(rswitch_scalar);
1444     /* Setup switch parameters */
1445     d_scalar         = rcutoff_scalar-rswitch_scalar;
1446     d                = _mm256_set1_ps(d_scalar);
1447     swV3             = _mm256_set1_ps(-10.0/(d_scalar*d_scalar*d_scalar));
1448     swV4             = _mm256_set1_ps( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
1449     swV5             = _mm256_set1_ps( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
1450     swF2             = _mm256_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar));
1451     swF3             = _mm256_set1_ps( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
1452     swF4             = _mm256_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
1453
1454     /* Avoid stupid compiler warnings */
1455     jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
1456     j_coord_offsetA = 0;
1457     j_coord_offsetB = 0;
1458     j_coord_offsetC = 0;
1459     j_coord_offsetD = 0;
1460     j_coord_offsetE = 0;
1461     j_coord_offsetF = 0;
1462     j_coord_offsetG = 0;
1463     j_coord_offsetH = 0;
1464
1465     outeriter        = 0;
1466     inneriter        = 0;
1467
1468     for(iidx=0;iidx<4*DIM;iidx++)
1469     {
1470         scratch[iidx] = 0.0;
1471     }
1472
1473     /* Start outer loop over neighborlists */
1474     for(iidx=0; iidx<nri; iidx++)
1475     {
1476         /* Load shift vector for this list */
1477         i_shift_offset   = DIM*shiftidx[iidx];
1478
1479         /* Load limits for loop over neighbors */
1480         j_index_start    = jindex[iidx];
1481         j_index_end      = jindex[iidx+1];
1482
1483         /* Get outer coordinate index */
1484         inr              = iinr[iidx];
1485         i_coord_offset   = DIM*inr;
1486
1487         /* Load i particle coords and add shift vector */
1488         gmx_mm256_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1489                                                     &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1490
1491         fix0             = _mm256_setzero_ps();
1492         fiy0             = _mm256_setzero_ps();
1493         fiz0             = _mm256_setzero_ps();
1494         fix1             = _mm256_setzero_ps();
1495         fiy1             = _mm256_setzero_ps();
1496         fiz1             = _mm256_setzero_ps();
1497         fix2             = _mm256_setzero_ps();
1498         fiy2             = _mm256_setzero_ps();
1499         fiz2             = _mm256_setzero_ps();
1500         fix3             = _mm256_setzero_ps();
1501         fiy3             = _mm256_setzero_ps();
1502         fiz3             = _mm256_setzero_ps();
1503
1504         /* Start inner kernel loop */
1505         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
1506         {
1507
1508             /* Get j neighbor index, and coordinate index */
1509             jnrA             = jjnr[jidx];
1510             jnrB             = jjnr[jidx+1];
1511             jnrC             = jjnr[jidx+2];
1512             jnrD             = jjnr[jidx+3];
1513             jnrE             = jjnr[jidx+4];
1514             jnrF             = jjnr[jidx+5];
1515             jnrG             = jjnr[jidx+6];
1516             jnrH             = jjnr[jidx+7];
1517             j_coord_offsetA  = DIM*jnrA;
1518             j_coord_offsetB  = DIM*jnrB;
1519             j_coord_offsetC  = DIM*jnrC;
1520             j_coord_offsetD  = DIM*jnrD;
1521             j_coord_offsetE  = DIM*jnrE;
1522             j_coord_offsetF  = DIM*jnrF;
1523             j_coord_offsetG  = DIM*jnrG;
1524             j_coord_offsetH  = DIM*jnrH;
1525
1526             /* load j atom coordinates */
1527             gmx_mm256_load_4rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1528                                                  x+j_coord_offsetC,x+j_coord_offsetD,
1529                                                  x+j_coord_offsetE,x+j_coord_offsetF,
1530                                                  x+j_coord_offsetG,x+j_coord_offsetH,
1531                                                  &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1532                                                  &jy2,&jz2,&jx3,&jy3,&jz3);
1533
1534             /* Calculate displacement vector */
1535             dx00             = _mm256_sub_ps(ix0,jx0);
1536             dy00             = _mm256_sub_ps(iy0,jy0);
1537             dz00             = _mm256_sub_ps(iz0,jz0);
1538             dx11             = _mm256_sub_ps(ix1,jx1);
1539             dy11             = _mm256_sub_ps(iy1,jy1);
1540             dz11             = _mm256_sub_ps(iz1,jz1);
1541             dx12             = _mm256_sub_ps(ix1,jx2);
1542             dy12             = _mm256_sub_ps(iy1,jy2);
1543             dz12             = _mm256_sub_ps(iz1,jz2);
1544             dx13             = _mm256_sub_ps(ix1,jx3);
1545             dy13             = _mm256_sub_ps(iy1,jy3);
1546             dz13             = _mm256_sub_ps(iz1,jz3);
1547             dx21             = _mm256_sub_ps(ix2,jx1);
1548             dy21             = _mm256_sub_ps(iy2,jy1);
1549             dz21             = _mm256_sub_ps(iz2,jz1);
1550             dx22             = _mm256_sub_ps(ix2,jx2);
1551             dy22             = _mm256_sub_ps(iy2,jy2);
1552             dz22             = _mm256_sub_ps(iz2,jz2);
1553             dx23             = _mm256_sub_ps(ix2,jx3);
1554             dy23             = _mm256_sub_ps(iy2,jy3);
1555             dz23             = _mm256_sub_ps(iz2,jz3);
1556             dx31             = _mm256_sub_ps(ix3,jx1);
1557             dy31             = _mm256_sub_ps(iy3,jy1);
1558             dz31             = _mm256_sub_ps(iz3,jz1);
1559             dx32             = _mm256_sub_ps(ix3,jx2);
1560             dy32             = _mm256_sub_ps(iy3,jy2);
1561             dz32             = _mm256_sub_ps(iz3,jz2);
1562             dx33             = _mm256_sub_ps(ix3,jx3);
1563             dy33             = _mm256_sub_ps(iy3,jy3);
1564             dz33             = _mm256_sub_ps(iz3,jz3);
1565
1566             /* Calculate squared distance and things based on it */
1567             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
1568             rsq11            = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
1569             rsq12            = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
1570             rsq13            = gmx_mm256_calc_rsq_ps(dx13,dy13,dz13);
1571             rsq21            = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
1572             rsq22            = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
1573             rsq23            = gmx_mm256_calc_rsq_ps(dx23,dy23,dz23);
1574             rsq31            = gmx_mm256_calc_rsq_ps(dx31,dy31,dz31);
1575             rsq32            = gmx_mm256_calc_rsq_ps(dx32,dy32,dz32);
1576             rsq33            = gmx_mm256_calc_rsq_ps(dx33,dy33,dz33);
1577
1578             rinv00           = gmx_mm256_invsqrt_ps(rsq00);
1579             rinv11           = gmx_mm256_invsqrt_ps(rsq11);
1580             rinv12           = gmx_mm256_invsqrt_ps(rsq12);
1581             rinv13           = gmx_mm256_invsqrt_ps(rsq13);
1582             rinv21           = gmx_mm256_invsqrt_ps(rsq21);
1583             rinv22           = gmx_mm256_invsqrt_ps(rsq22);
1584             rinv23           = gmx_mm256_invsqrt_ps(rsq23);
1585             rinv31           = gmx_mm256_invsqrt_ps(rsq31);
1586             rinv32           = gmx_mm256_invsqrt_ps(rsq32);
1587             rinv33           = gmx_mm256_invsqrt_ps(rsq33);
1588
1589             rinvsq00         = _mm256_mul_ps(rinv00,rinv00);
1590             rinvsq11         = _mm256_mul_ps(rinv11,rinv11);
1591             rinvsq12         = _mm256_mul_ps(rinv12,rinv12);
1592             rinvsq13         = _mm256_mul_ps(rinv13,rinv13);
1593             rinvsq21         = _mm256_mul_ps(rinv21,rinv21);
1594             rinvsq22         = _mm256_mul_ps(rinv22,rinv22);
1595             rinvsq23         = _mm256_mul_ps(rinv23,rinv23);
1596             rinvsq31         = _mm256_mul_ps(rinv31,rinv31);
1597             rinvsq32         = _mm256_mul_ps(rinv32,rinv32);
1598             rinvsq33         = _mm256_mul_ps(rinv33,rinv33);
1599
1600             fjx0             = _mm256_setzero_ps();
1601             fjy0             = _mm256_setzero_ps();
1602             fjz0             = _mm256_setzero_ps();
1603             fjx1             = _mm256_setzero_ps();
1604             fjy1             = _mm256_setzero_ps();
1605             fjz1             = _mm256_setzero_ps();
1606             fjx2             = _mm256_setzero_ps();
1607             fjy2             = _mm256_setzero_ps();
1608             fjz2             = _mm256_setzero_ps();
1609             fjx3             = _mm256_setzero_ps();
1610             fjy3             = _mm256_setzero_ps();
1611             fjz3             = _mm256_setzero_ps();
1612
1613             /**************************
1614              * CALCULATE INTERACTIONS *
1615              **************************/
1616
1617             if (gmx_mm256_any_lt(rsq00,rcutoff2))
1618             {
1619
1620             r00              = _mm256_mul_ps(rsq00,rinv00);
1621
1622             /* LENNARD-JONES DISPERSION/REPULSION */
1623
1624             rinvsix          = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1625             vvdw6            = _mm256_mul_ps(c6_00,rinvsix);
1626             vvdw12           = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
1627             vvdw             = _mm256_sub_ps( _mm256_mul_ps(vvdw12,one_twelfth) , _mm256_mul_ps(vvdw6,one_sixth) );
1628             fvdw             = _mm256_mul_ps(_mm256_sub_ps(vvdw12,vvdw6),rinvsq00);
1629
1630             d                = _mm256_sub_ps(r00,rswitch);
1631             d                = _mm256_max_ps(d,_mm256_setzero_ps());
1632             d2               = _mm256_mul_ps(d,d);
1633             sw               = _mm256_add_ps(one,_mm256_mul_ps(d2,_mm256_mul_ps(d,_mm256_add_ps(swV3,_mm256_mul_ps(d,_mm256_add_ps(swV4,_mm256_mul_ps(d,swV5)))))));
1634
1635             dsw              = _mm256_mul_ps(d2,_mm256_add_ps(swF2,_mm256_mul_ps(d,_mm256_add_ps(swF3,_mm256_mul_ps(d,swF4)))));
1636
1637             /* Evaluate switch function */
1638             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1639             fvdw             = _mm256_sub_ps( _mm256_mul_ps(fvdw,sw) , _mm256_mul_ps(rinv00,_mm256_mul_ps(vvdw,dsw)) );
1640             cutoff_mask      = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
1641
1642             fscal            = fvdw;
1643
1644             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1645
1646             /* Calculate temporary vectorial force */
1647             tx               = _mm256_mul_ps(fscal,dx00);
1648             ty               = _mm256_mul_ps(fscal,dy00);
1649             tz               = _mm256_mul_ps(fscal,dz00);
1650
1651             /* Update vectorial force */
1652             fix0             = _mm256_add_ps(fix0,tx);
1653             fiy0             = _mm256_add_ps(fiy0,ty);
1654             fiz0             = _mm256_add_ps(fiz0,tz);
1655
1656             fjx0             = _mm256_add_ps(fjx0,tx);
1657             fjy0             = _mm256_add_ps(fjy0,ty);
1658             fjz0             = _mm256_add_ps(fjz0,tz);
1659
1660             }
1661
1662             /**************************
1663              * CALCULATE INTERACTIONS *
1664              **************************/
1665
1666             if (gmx_mm256_any_lt(rsq11,rcutoff2))
1667             {
1668
1669             /* REACTION-FIELD ELECTROSTATICS */
1670             felec            = _mm256_mul_ps(qq11,_mm256_sub_ps(_mm256_mul_ps(rinv11,rinvsq11),krf2));
1671
1672             cutoff_mask      = _mm256_cmp_ps(rsq11,rcutoff2,_CMP_LT_OQ);
1673
1674             fscal            = felec;
1675
1676             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1677
1678             /* Calculate temporary vectorial force */
1679             tx               = _mm256_mul_ps(fscal,dx11);
1680             ty               = _mm256_mul_ps(fscal,dy11);
1681             tz               = _mm256_mul_ps(fscal,dz11);
1682
1683             /* Update vectorial force */
1684             fix1             = _mm256_add_ps(fix1,tx);
1685             fiy1             = _mm256_add_ps(fiy1,ty);
1686             fiz1             = _mm256_add_ps(fiz1,tz);
1687
1688             fjx1             = _mm256_add_ps(fjx1,tx);
1689             fjy1             = _mm256_add_ps(fjy1,ty);
1690             fjz1             = _mm256_add_ps(fjz1,tz);
1691
1692             }
1693
1694             /**************************
1695              * CALCULATE INTERACTIONS *
1696              **************************/
1697
1698             if (gmx_mm256_any_lt(rsq12,rcutoff2))
1699             {
1700
1701             /* REACTION-FIELD ELECTROSTATICS */
1702             felec            = _mm256_mul_ps(qq12,_mm256_sub_ps(_mm256_mul_ps(rinv12,rinvsq12),krf2));
1703
1704             cutoff_mask      = _mm256_cmp_ps(rsq12,rcutoff2,_CMP_LT_OQ);
1705
1706             fscal            = felec;
1707
1708             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1709
1710             /* Calculate temporary vectorial force */
1711             tx               = _mm256_mul_ps(fscal,dx12);
1712             ty               = _mm256_mul_ps(fscal,dy12);
1713             tz               = _mm256_mul_ps(fscal,dz12);
1714
1715             /* Update vectorial force */
1716             fix1             = _mm256_add_ps(fix1,tx);
1717             fiy1             = _mm256_add_ps(fiy1,ty);
1718             fiz1             = _mm256_add_ps(fiz1,tz);
1719
1720             fjx2             = _mm256_add_ps(fjx2,tx);
1721             fjy2             = _mm256_add_ps(fjy2,ty);
1722             fjz2             = _mm256_add_ps(fjz2,tz);
1723
1724             }
1725
1726             /**************************
1727              * CALCULATE INTERACTIONS *
1728              **************************/
1729
1730             if (gmx_mm256_any_lt(rsq13,rcutoff2))
1731             {
1732
1733             /* REACTION-FIELD ELECTROSTATICS */
1734             felec            = _mm256_mul_ps(qq13,_mm256_sub_ps(_mm256_mul_ps(rinv13,rinvsq13),krf2));
1735
1736             cutoff_mask      = _mm256_cmp_ps(rsq13,rcutoff2,_CMP_LT_OQ);
1737
1738             fscal            = felec;
1739
1740             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1741
1742             /* Calculate temporary vectorial force */
1743             tx               = _mm256_mul_ps(fscal,dx13);
1744             ty               = _mm256_mul_ps(fscal,dy13);
1745             tz               = _mm256_mul_ps(fscal,dz13);
1746
1747             /* Update vectorial force */
1748             fix1             = _mm256_add_ps(fix1,tx);
1749             fiy1             = _mm256_add_ps(fiy1,ty);
1750             fiz1             = _mm256_add_ps(fiz1,tz);
1751
1752             fjx3             = _mm256_add_ps(fjx3,tx);
1753             fjy3             = _mm256_add_ps(fjy3,ty);
1754             fjz3             = _mm256_add_ps(fjz3,tz);
1755
1756             }
1757
1758             /**************************
1759              * CALCULATE INTERACTIONS *
1760              **************************/
1761
1762             if (gmx_mm256_any_lt(rsq21,rcutoff2))
1763             {
1764
1765             /* REACTION-FIELD ELECTROSTATICS */
1766             felec            = _mm256_mul_ps(qq21,_mm256_sub_ps(_mm256_mul_ps(rinv21,rinvsq21),krf2));
1767
1768             cutoff_mask      = _mm256_cmp_ps(rsq21,rcutoff2,_CMP_LT_OQ);
1769
1770             fscal            = felec;
1771
1772             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1773
1774             /* Calculate temporary vectorial force */
1775             tx               = _mm256_mul_ps(fscal,dx21);
1776             ty               = _mm256_mul_ps(fscal,dy21);
1777             tz               = _mm256_mul_ps(fscal,dz21);
1778
1779             /* Update vectorial force */
1780             fix2             = _mm256_add_ps(fix2,tx);
1781             fiy2             = _mm256_add_ps(fiy2,ty);
1782             fiz2             = _mm256_add_ps(fiz2,tz);
1783
1784             fjx1             = _mm256_add_ps(fjx1,tx);
1785             fjy1             = _mm256_add_ps(fjy1,ty);
1786             fjz1             = _mm256_add_ps(fjz1,tz);
1787
1788             }
1789
1790             /**************************
1791              * CALCULATE INTERACTIONS *
1792              **************************/
1793
1794             if (gmx_mm256_any_lt(rsq22,rcutoff2))
1795             {
1796
1797             /* REACTION-FIELD ELECTROSTATICS */
1798             felec            = _mm256_mul_ps(qq22,_mm256_sub_ps(_mm256_mul_ps(rinv22,rinvsq22),krf2));
1799
1800             cutoff_mask      = _mm256_cmp_ps(rsq22,rcutoff2,_CMP_LT_OQ);
1801
1802             fscal            = felec;
1803
1804             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1805
1806             /* Calculate temporary vectorial force */
1807             tx               = _mm256_mul_ps(fscal,dx22);
1808             ty               = _mm256_mul_ps(fscal,dy22);
1809             tz               = _mm256_mul_ps(fscal,dz22);
1810
1811             /* Update vectorial force */
1812             fix2             = _mm256_add_ps(fix2,tx);
1813             fiy2             = _mm256_add_ps(fiy2,ty);
1814             fiz2             = _mm256_add_ps(fiz2,tz);
1815
1816             fjx2             = _mm256_add_ps(fjx2,tx);
1817             fjy2             = _mm256_add_ps(fjy2,ty);
1818             fjz2             = _mm256_add_ps(fjz2,tz);
1819
1820             }
1821
1822             /**************************
1823              * CALCULATE INTERACTIONS *
1824              **************************/
1825
1826             if (gmx_mm256_any_lt(rsq23,rcutoff2))
1827             {
1828
1829             /* REACTION-FIELD ELECTROSTATICS */
1830             felec            = _mm256_mul_ps(qq23,_mm256_sub_ps(_mm256_mul_ps(rinv23,rinvsq23),krf2));
1831
1832             cutoff_mask      = _mm256_cmp_ps(rsq23,rcutoff2,_CMP_LT_OQ);
1833
1834             fscal            = felec;
1835
1836             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1837
1838             /* Calculate temporary vectorial force */
1839             tx               = _mm256_mul_ps(fscal,dx23);
1840             ty               = _mm256_mul_ps(fscal,dy23);
1841             tz               = _mm256_mul_ps(fscal,dz23);
1842
1843             /* Update vectorial force */
1844             fix2             = _mm256_add_ps(fix2,tx);
1845             fiy2             = _mm256_add_ps(fiy2,ty);
1846             fiz2             = _mm256_add_ps(fiz2,tz);
1847
1848             fjx3             = _mm256_add_ps(fjx3,tx);
1849             fjy3             = _mm256_add_ps(fjy3,ty);
1850             fjz3             = _mm256_add_ps(fjz3,tz);
1851
1852             }
1853
1854             /**************************
1855              * CALCULATE INTERACTIONS *
1856              **************************/
1857
1858             if (gmx_mm256_any_lt(rsq31,rcutoff2))
1859             {
1860
1861             /* REACTION-FIELD ELECTROSTATICS */
1862             felec            = _mm256_mul_ps(qq31,_mm256_sub_ps(_mm256_mul_ps(rinv31,rinvsq31),krf2));
1863
1864             cutoff_mask      = _mm256_cmp_ps(rsq31,rcutoff2,_CMP_LT_OQ);
1865
1866             fscal            = felec;
1867
1868             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1869
1870             /* Calculate temporary vectorial force */
1871             tx               = _mm256_mul_ps(fscal,dx31);
1872             ty               = _mm256_mul_ps(fscal,dy31);
1873             tz               = _mm256_mul_ps(fscal,dz31);
1874
1875             /* Update vectorial force */
1876             fix3             = _mm256_add_ps(fix3,tx);
1877             fiy3             = _mm256_add_ps(fiy3,ty);
1878             fiz3             = _mm256_add_ps(fiz3,tz);
1879
1880             fjx1             = _mm256_add_ps(fjx1,tx);
1881             fjy1             = _mm256_add_ps(fjy1,ty);
1882             fjz1             = _mm256_add_ps(fjz1,tz);
1883
1884             }
1885
1886             /**************************
1887              * CALCULATE INTERACTIONS *
1888              **************************/
1889
1890             if (gmx_mm256_any_lt(rsq32,rcutoff2))
1891             {
1892
1893             /* REACTION-FIELD ELECTROSTATICS */
1894             felec            = _mm256_mul_ps(qq32,_mm256_sub_ps(_mm256_mul_ps(rinv32,rinvsq32),krf2));
1895
1896             cutoff_mask      = _mm256_cmp_ps(rsq32,rcutoff2,_CMP_LT_OQ);
1897
1898             fscal            = felec;
1899
1900             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1901
1902             /* Calculate temporary vectorial force */
1903             tx               = _mm256_mul_ps(fscal,dx32);
1904             ty               = _mm256_mul_ps(fscal,dy32);
1905             tz               = _mm256_mul_ps(fscal,dz32);
1906
1907             /* Update vectorial force */
1908             fix3             = _mm256_add_ps(fix3,tx);
1909             fiy3             = _mm256_add_ps(fiy3,ty);
1910             fiz3             = _mm256_add_ps(fiz3,tz);
1911
1912             fjx2             = _mm256_add_ps(fjx2,tx);
1913             fjy2             = _mm256_add_ps(fjy2,ty);
1914             fjz2             = _mm256_add_ps(fjz2,tz);
1915
1916             }
1917
1918             /**************************
1919              * CALCULATE INTERACTIONS *
1920              **************************/
1921
1922             if (gmx_mm256_any_lt(rsq33,rcutoff2))
1923             {
1924
1925             /* REACTION-FIELD ELECTROSTATICS */
1926             felec            = _mm256_mul_ps(qq33,_mm256_sub_ps(_mm256_mul_ps(rinv33,rinvsq33),krf2));
1927
1928             cutoff_mask      = _mm256_cmp_ps(rsq33,rcutoff2,_CMP_LT_OQ);
1929
1930             fscal            = felec;
1931
1932             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1933
1934             /* Calculate temporary vectorial force */
1935             tx               = _mm256_mul_ps(fscal,dx33);
1936             ty               = _mm256_mul_ps(fscal,dy33);
1937             tz               = _mm256_mul_ps(fscal,dz33);
1938
1939             /* Update vectorial force */
1940             fix3             = _mm256_add_ps(fix3,tx);
1941             fiy3             = _mm256_add_ps(fiy3,ty);
1942             fiz3             = _mm256_add_ps(fiz3,tz);
1943
1944             fjx3             = _mm256_add_ps(fjx3,tx);
1945             fjy3             = _mm256_add_ps(fjy3,ty);
1946             fjz3             = _mm256_add_ps(fjz3,tz);
1947
1948             }
1949
1950             fjptrA             = f+j_coord_offsetA;
1951             fjptrB             = f+j_coord_offsetB;
1952             fjptrC             = f+j_coord_offsetC;
1953             fjptrD             = f+j_coord_offsetD;
1954             fjptrE             = f+j_coord_offsetE;
1955             fjptrF             = f+j_coord_offsetF;
1956             fjptrG             = f+j_coord_offsetG;
1957             fjptrH             = f+j_coord_offsetH;
1958
1959             gmx_mm256_decrement_4rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
1960                                                       fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1961                                                       fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1962
1963             /* Inner loop uses 329 flops */
1964         }
1965
1966         if(jidx<j_index_end)
1967         {
1968
1969             /* Get j neighbor index, and coordinate index */
1970             jnrlistA         = jjnr[jidx];
1971             jnrlistB         = jjnr[jidx+1];
1972             jnrlistC         = jjnr[jidx+2];
1973             jnrlistD         = jjnr[jidx+3];
1974             jnrlistE         = jjnr[jidx+4];
1975             jnrlistF         = jjnr[jidx+5];
1976             jnrlistG         = jjnr[jidx+6];
1977             jnrlistH         = jjnr[jidx+7];
1978             /* Sign of each element will be negative for non-real atoms.
1979              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1980              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1981              */
1982             dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
1983                                             gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
1984
1985             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
1986             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
1987             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
1988             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
1989             jnrE       = (jnrlistE>=0) ? jnrlistE : 0;
1990             jnrF       = (jnrlistF>=0) ? jnrlistF : 0;
1991             jnrG       = (jnrlistG>=0) ? jnrlistG : 0;
1992             jnrH       = (jnrlistH>=0) ? jnrlistH : 0;
1993             j_coord_offsetA  = DIM*jnrA;
1994             j_coord_offsetB  = DIM*jnrB;
1995             j_coord_offsetC  = DIM*jnrC;
1996             j_coord_offsetD  = DIM*jnrD;
1997             j_coord_offsetE  = DIM*jnrE;
1998             j_coord_offsetF  = DIM*jnrF;
1999             j_coord_offsetG  = DIM*jnrG;
2000             j_coord_offsetH  = DIM*jnrH;
2001
2002             /* load j atom coordinates */
2003             gmx_mm256_load_4rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
2004                                                  x+j_coord_offsetC,x+j_coord_offsetD,
2005                                                  x+j_coord_offsetE,x+j_coord_offsetF,
2006                                                  x+j_coord_offsetG,x+j_coord_offsetH,
2007                                                  &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
2008                                                  &jy2,&jz2,&jx3,&jy3,&jz3);
2009
2010             /* Calculate displacement vector */
2011             dx00             = _mm256_sub_ps(ix0,jx0);
2012             dy00             = _mm256_sub_ps(iy0,jy0);
2013             dz00             = _mm256_sub_ps(iz0,jz0);
2014             dx11             = _mm256_sub_ps(ix1,jx1);
2015             dy11             = _mm256_sub_ps(iy1,jy1);
2016             dz11             = _mm256_sub_ps(iz1,jz1);
2017             dx12             = _mm256_sub_ps(ix1,jx2);
2018             dy12             = _mm256_sub_ps(iy1,jy2);
2019             dz12             = _mm256_sub_ps(iz1,jz2);
2020             dx13             = _mm256_sub_ps(ix1,jx3);
2021             dy13             = _mm256_sub_ps(iy1,jy3);
2022             dz13             = _mm256_sub_ps(iz1,jz3);
2023             dx21             = _mm256_sub_ps(ix2,jx1);
2024             dy21             = _mm256_sub_ps(iy2,jy1);
2025             dz21             = _mm256_sub_ps(iz2,jz1);
2026             dx22             = _mm256_sub_ps(ix2,jx2);
2027             dy22             = _mm256_sub_ps(iy2,jy2);
2028             dz22             = _mm256_sub_ps(iz2,jz2);
2029             dx23             = _mm256_sub_ps(ix2,jx3);
2030             dy23             = _mm256_sub_ps(iy2,jy3);
2031             dz23             = _mm256_sub_ps(iz2,jz3);
2032             dx31             = _mm256_sub_ps(ix3,jx1);
2033             dy31             = _mm256_sub_ps(iy3,jy1);
2034             dz31             = _mm256_sub_ps(iz3,jz1);
2035             dx32             = _mm256_sub_ps(ix3,jx2);
2036             dy32             = _mm256_sub_ps(iy3,jy2);
2037             dz32             = _mm256_sub_ps(iz3,jz2);
2038             dx33             = _mm256_sub_ps(ix3,jx3);
2039             dy33             = _mm256_sub_ps(iy3,jy3);
2040             dz33             = _mm256_sub_ps(iz3,jz3);
2041
2042             /* Calculate squared distance and things based on it */
2043             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
2044             rsq11            = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
2045             rsq12            = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
2046             rsq13            = gmx_mm256_calc_rsq_ps(dx13,dy13,dz13);
2047             rsq21            = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
2048             rsq22            = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
2049             rsq23            = gmx_mm256_calc_rsq_ps(dx23,dy23,dz23);
2050             rsq31            = gmx_mm256_calc_rsq_ps(dx31,dy31,dz31);
2051             rsq32            = gmx_mm256_calc_rsq_ps(dx32,dy32,dz32);
2052             rsq33            = gmx_mm256_calc_rsq_ps(dx33,dy33,dz33);
2053
2054             rinv00           = gmx_mm256_invsqrt_ps(rsq00);
2055             rinv11           = gmx_mm256_invsqrt_ps(rsq11);
2056             rinv12           = gmx_mm256_invsqrt_ps(rsq12);
2057             rinv13           = gmx_mm256_invsqrt_ps(rsq13);
2058             rinv21           = gmx_mm256_invsqrt_ps(rsq21);
2059             rinv22           = gmx_mm256_invsqrt_ps(rsq22);
2060             rinv23           = gmx_mm256_invsqrt_ps(rsq23);
2061             rinv31           = gmx_mm256_invsqrt_ps(rsq31);
2062             rinv32           = gmx_mm256_invsqrt_ps(rsq32);
2063             rinv33           = gmx_mm256_invsqrt_ps(rsq33);
2064
2065             rinvsq00         = _mm256_mul_ps(rinv00,rinv00);
2066             rinvsq11         = _mm256_mul_ps(rinv11,rinv11);
2067             rinvsq12         = _mm256_mul_ps(rinv12,rinv12);
2068             rinvsq13         = _mm256_mul_ps(rinv13,rinv13);
2069             rinvsq21         = _mm256_mul_ps(rinv21,rinv21);
2070             rinvsq22         = _mm256_mul_ps(rinv22,rinv22);
2071             rinvsq23         = _mm256_mul_ps(rinv23,rinv23);
2072             rinvsq31         = _mm256_mul_ps(rinv31,rinv31);
2073             rinvsq32         = _mm256_mul_ps(rinv32,rinv32);
2074             rinvsq33         = _mm256_mul_ps(rinv33,rinv33);
2075
2076             fjx0             = _mm256_setzero_ps();
2077             fjy0             = _mm256_setzero_ps();
2078             fjz0             = _mm256_setzero_ps();
2079             fjx1             = _mm256_setzero_ps();
2080             fjy1             = _mm256_setzero_ps();
2081             fjz1             = _mm256_setzero_ps();
2082             fjx2             = _mm256_setzero_ps();
2083             fjy2             = _mm256_setzero_ps();
2084             fjz2             = _mm256_setzero_ps();
2085             fjx3             = _mm256_setzero_ps();
2086             fjy3             = _mm256_setzero_ps();
2087             fjz3             = _mm256_setzero_ps();
2088
2089             /**************************
2090              * CALCULATE INTERACTIONS *
2091              **************************/
2092
2093             if (gmx_mm256_any_lt(rsq00,rcutoff2))
2094             {
2095
2096             r00              = _mm256_mul_ps(rsq00,rinv00);
2097             r00              = _mm256_andnot_ps(dummy_mask,r00);
2098
2099             /* LENNARD-JONES DISPERSION/REPULSION */
2100
2101             rinvsix          = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
2102             vvdw6            = _mm256_mul_ps(c6_00,rinvsix);
2103             vvdw12           = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
2104             vvdw             = _mm256_sub_ps( _mm256_mul_ps(vvdw12,one_twelfth) , _mm256_mul_ps(vvdw6,one_sixth) );
2105             fvdw             = _mm256_mul_ps(_mm256_sub_ps(vvdw12,vvdw6),rinvsq00);
2106
2107             d                = _mm256_sub_ps(r00,rswitch);
2108             d                = _mm256_max_ps(d,_mm256_setzero_ps());
2109             d2               = _mm256_mul_ps(d,d);
2110             sw               = _mm256_add_ps(one,_mm256_mul_ps(d2,_mm256_mul_ps(d,_mm256_add_ps(swV3,_mm256_mul_ps(d,_mm256_add_ps(swV4,_mm256_mul_ps(d,swV5)))))));
2111
2112             dsw              = _mm256_mul_ps(d2,_mm256_add_ps(swF2,_mm256_mul_ps(d,_mm256_add_ps(swF3,_mm256_mul_ps(d,swF4)))));
2113
2114             /* Evaluate switch function */
2115             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
2116             fvdw             = _mm256_sub_ps( _mm256_mul_ps(fvdw,sw) , _mm256_mul_ps(rinv00,_mm256_mul_ps(vvdw,dsw)) );
2117             cutoff_mask      = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
2118
2119             fscal            = fvdw;
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,dx00);
2127             ty               = _mm256_mul_ps(fscal,dy00);
2128             tz               = _mm256_mul_ps(fscal,dz00);
2129
2130             /* Update vectorial force */
2131             fix0             = _mm256_add_ps(fix0,tx);
2132             fiy0             = _mm256_add_ps(fiy0,ty);
2133             fiz0             = _mm256_add_ps(fiz0,tz);
2134
2135             fjx0             = _mm256_add_ps(fjx0,tx);
2136             fjy0             = _mm256_add_ps(fjy0,ty);
2137             fjz0             = _mm256_add_ps(fjz0,tz);
2138
2139             }
2140
2141             /**************************
2142              * CALCULATE INTERACTIONS *
2143              **************************/
2144
2145             if (gmx_mm256_any_lt(rsq11,rcutoff2))
2146             {
2147
2148             /* REACTION-FIELD ELECTROSTATICS */
2149             felec            = _mm256_mul_ps(qq11,_mm256_sub_ps(_mm256_mul_ps(rinv11,rinvsq11),krf2));
2150
2151             cutoff_mask      = _mm256_cmp_ps(rsq11,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,dx11);
2161             ty               = _mm256_mul_ps(fscal,dy11);
2162             tz               = _mm256_mul_ps(fscal,dz11);
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             fjx1             = _mm256_add_ps(fjx1,tx);
2170             fjy1             = _mm256_add_ps(fjy1,ty);
2171             fjz1             = _mm256_add_ps(fjz1,tz);
2172
2173             }
2174
2175             /**************************
2176              * CALCULATE INTERACTIONS *
2177              **************************/
2178
2179             if (gmx_mm256_any_lt(rsq12,rcutoff2))
2180             {
2181
2182             /* REACTION-FIELD ELECTROSTATICS */
2183             felec            = _mm256_mul_ps(qq12,_mm256_sub_ps(_mm256_mul_ps(rinv12,rinvsq12),krf2));
2184
2185             cutoff_mask      = _mm256_cmp_ps(rsq12,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,dx12);
2195             ty               = _mm256_mul_ps(fscal,dy12);
2196             tz               = _mm256_mul_ps(fscal,dz12);
2197
2198             /* Update vectorial force */
2199             fix1             = _mm256_add_ps(fix1,tx);
2200             fiy1             = _mm256_add_ps(fiy1,ty);
2201             fiz1             = _mm256_add_ps(fiz1,tz);
2202
2203             fjx2             = _mm256_add_ps(fjx2,tx);
2204             fjy2             = _mm256_add_ps(fjy2,ty);
2205             fjz2             = _mm256_add_ps(fjz2,tz);
2206
2207             }
2208
2209             /**************************
2210              * CALCULATE INTERACTIONS *
2211              **************************/
2212
2213             if (gmx_mm256_any_lt(rsq13,rcutoff2))
2214             {
2215
2216             /* REACTION-FIELD ELECTROSTATICS */
2217             felec            = _mm256_mul_ps(qq13,_mm256_sub_ps(_mm256_mul_ps(rinv13,rinvsq13),krf2));
2218
2219             cutoff_mask      = _mm256_cmp_ps(rsq13,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,dx13);
2229             ty               = _mm256_mul_ps(fscal,dy13);
2230             tz               = _mm256_mul_ps(fscal,dz13);
2231
2232             /* Update vectorial force */
2233             fix1             = _mm256_add_ps(fix1,tx);
2234             fiy1             = _mm256_add_ps(fiy1,ty);
2235             fiz1             = _mm256_add_ps(fiz1,tz);
2236
2237             fjx3             = _mm256_add_ps(fjx3,tx);
2238             fjy3             = _mm256_add_ps(fjy3,ty);
2239             fjz3             = _mm256_add_ps(fjz3,tz);
2240
2241             }
2242
2243             /**************************
2244              * CALCULATE INTERACTIONS *
2245              **************************/
2246
2247             if (gmx_mm256_any_lt(rsq21,rcutoff2))
2248             {
2249
2250             /* REACTION-FIELD ELECTROSTATICS */
2251             felec            = _mm256_mul_ps(qq21,_mm256_sub_ps(_mm256_mul_ps(rinv21,rinvsq21),krf2));
2252
2253             cutoff_mask      = _mm256_cmp_ps(rsq21,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,dx21);
2263             ty               = _mm256_mul_ps(fscal,dy21);
2264             tz               = _mm256_mul_ps(fscal,dz21);
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             fjx1             = _mm256_add_ps(fjx1,tx);
2272             fjy1             = _mm256_add_ps(fjy1,ty);
2273             fjz1             = _mm256_add_ps(fjz1,tz);
2274
2275             }
2276
2277             /**************************
2278              * CALCULATE INTERACTIONS *
2279              **************************/
2280
2281             if (gmx_mm256_any_lt(rsq22,rcutoff2))
2282             {
2283
2284             /* REACTION-FIELD ELECTROSTATICS */
2285             felec            = _mm256_mul_ps(qq22,_mm256_sub_ps(_mm256_mul_ps(rinv22,rinvsq22),krf2));
2286
2287             cutoff_mask      = _mm256_cmp_ps(rsq22,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,dx22);
2297             ty               = _mm256_mul_ps(fscal,dy22);
2298             tz               = _mm256_mul_ps(fscal,dz22);
2299
2300             /* Update vectorial force */
2301             fix2             = _mm256_add_ps(fix2,tx);
2302             fiy2             = _mm256_add_ps(fiy2,ty);
2303             fiz2             = _mm256_add_ps(fiz2,tz);
2304
2305             fjx2             = _mm256_add_ps(fjx2,tx);
2306             fjy2             = _mm256_add_ps(fjy2,ty);
2307             fjz2             = _mm256_add_ps(fjz2,tz);
2308
2309             }
2310
2311             /**************************
2312              * CALCULATE INTERACTIONS *
2313              **************************/
2314
2315             if (gmx_mm256_any_lt(rsq23,rcutoff2))
2316             {
2317
2318             /* REACTION-FIELD ELECTROSTATICS */
2319             felec            = _mm256_mul_ps(qq23,_mm256_sub_ps(_mm256_mul_ps(rinv23,rinvsq23),krf2));
2320
2321             cutoff_mask      = _mm256_cmp_ps(rsq23,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,dx23);
2331             ty               = _mm256_mul_ps(fscal,dy23);
2332             tz               = _mm256_mul_ps(fscal,dz23);
2333
2334             /* Update vectorial force */
2335             fix2             = _mm256_add_ps(fix2,tx);
2336             fiy2             = _mm256_add_ps(fiy2,ty);
2337             fiz2             = _mm256_add_ps(fiz2,tz);
2338
2339             fjx3             = _mm256_add_ps(fjx3,tx);
2340             fjy3             = _mm256_add_ps(fjy3,ty);
2341             fjz3             = _mm256_add_ps(fjz3,tz);
2342
2343             }
2344
2345             /**************************
2346              * CALCULATE INTERACTIONS *
2347              **************************/
2348
2349             if (gmx_mm256_any_lt(rsq31,rcutoff2))
2350             {
2351
2352             /* REACTION-FIELD ELECTROSTATICS */
2353             felec            = _mm256_mul_ps(qq31,_mm256_sub_ps(_mm256_mul_ps(rinv31,rinvsq31),krf2));
2354
2355             cutoff_mask      = _mm256_cmp_ps(rsq31,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,dx31);
2365             ty               = _mm256_mul_ps(fscal,dy31);
2366             tz               = _mm256_mul_ps(fscal,dz31);
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             fjx1             = _mm256_add_ps(fjx1,tx);
2374             fjy1             = _mm256_add_ps(fjy1,ty);
2375             fjz1             = _mm256_add_ps(fjz1,tz);
2376
2377             }
2378
2379             /**************************
2380              * CALCULATE INTERACTIONS *
2381              **************************/
2382
2383             if (gmx_mm256_any_lt(rsq32,rcutoff2))
2384             {
2385
2386             /* REACTION-FIELD ELECTROSTATICS */
2387             felec            = _mm256_mul_ps(qq32,_mm256_sub_ps(_mm256_mul_ps(rinv32,rinvsq32),krf2));
2388
2389             cutoff_mask      = _mm256_cmp_ps(rsq32,rcutoff2,_CMP_LT_OQ);
2390
2391             fscal            = felec;
2392
2393             fscal            = _mm256_and_ps(fscal,cutoff_mask);
2394
2395             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
2396
2397             /* Calculate temporary vectorial force */
2398             tx               = _mm256_mul_ps(fscal,dx32);
2399             ty               = _mm256_mul_ps(fscal,dy32);
2400             tz               = _mm256_mul_ps(fscal,dz32);
2401
2402             /* Update vectorial force */
2403             fix3             = _mm256_add_ps(fix3,tx);
2404             fiy3             = _mm256_add_ps(fiy3,ty);
2405             fiz3             = _mm256_add_ps(fiz3,tz);
2406
2407             fjx2             = _mm256_add_ps(fjx2,tx);
2408             fjy2             = _mm256_add_ps(fjy2,ty);
2409             fjz2             = _mm256_add_ps(fjz2,tz);
2410
2411             }
2412
2413             /**************************
2414              * CALCULATE INTERACTIONS *
2415              **************************/
2416
2417             if (gmx_mm256_any_lt(rsq33,rcutoff2))
2418             {
2419
2420             /* REACTION-FIELD ELECTROSTATICS */
2421             felec            = _mm256_mul_ps(qq33,_mm256_sub_ps(_mm256_mul_ps(rinv33,rinvsq33),krf2));
2422
2423             cutoff_mask      = _mm256_cmp_ps(rsq33,rcutoff2,_CMP_LT_OQ);
2424
2425             fscal            = felec;
2426
2427             fscal            = _mm256_and_ps(fscal,cutoff_mask);
2428
2429             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
2430
2431             /* Calculate temporary vectorial force */
2432             tx               = _mm256_mul_ps(fscal,dx33);
2433             ty               = _mm256_mul_ps(fscal,dy33);
2434             tz               = _mm256_mul_ps(fscal,dz33);
2435
2436             /* Update vectorial force */
2437             fix3             = _mm256_add_ps(fix3,tx);
2438             fiy3             = _mm256_add_ps(fiy3,ty);
2439             fiz3             = _mm256_add_ps(fiz3,tz);
2440
2441             fjx3             = _mm256_add_ps(fjx3,tx);
2442             fjy3             = _mm256_add_ps(fjy3,ty);
2443             fjz3             = _mm256_add_ps(fjz3,tz);
2444
2445             }
2446
2447             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
2448             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
2449             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
2450             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
2451             fjptrE             = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
2452             fjptrF             = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
2453             fjptrG             = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
2454             fjptrH             = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
2455
2456             gmx_mm256_decrement_4rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
2457                                                       fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
2458                                                       fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2459
2460             /* Inner loop uses 330 flops */
2461         }
2462
2463         /* End of innermost loop */
2464
2465         gmx_mm256_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
2466                                                  f+i_coord_offset,fshift+i_shift_offset);
2467
2468         /* Increment number of inner iterations */
2469         inneriter                  += j_index_end - j_index_start;
2470
2471         /* Outer loop uses 24 flops */
2472     }
2473
2474     /* Increment number of outer iterations */
2475     outeriter        += nri;
2476
2477     /* Update outer/inner flops */
2478
2479     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*330);
2480 }